Home Structure Procalcitonin

Structure of Procalcitonin (C153H228N40O47S3)

Identification of Procalcitonin Chemical Compound

2D chemical structure image of Procalcitonin
Chemical Formula C153H228N40O47S3
Molecular Weight 3475.88222 g/mol
IUPAC Name (3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S,2R)-1-{[(1S)-1-{[(1S,2S)-1-[({[(1S)-1-[({[(2S)-1-[(2S)-2-[(carboxymethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-{[(4R,7S,10S,13S,16S,22R)-22-amino-16-(carbamoylmethyl)-7-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-4-yl]formamido}-4-(methylsulfanyl)butanamido]-4-methylpentanamido]acetamido}-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]propanoic acid
SMILES String
InChI InChI=1S/C153H228N40O47S3/c1-17-76(8)120(146(233)164-67-115(207)185-119(75(6)7)145(232)163-64-113(205)167-78(10)152(239)192-50-29-38-107(192)143(230)165-68-118(211)212)187-126(213)77(9)168-147(234)122(80(12)196)188-132(219)93(45-47-110(157)202)172-144(231)108-39-30-51-193(108)153(240)104(58-86-35-25-20-26-36-86)182-150(237)124(82(14)198)190-140(227)100(59-88-63-160-72-166-88)178-134(221)97(55-84-31-21-18-22-32-84)176-129(216)91(37-27-28-49-154)170-137(224)102(61-112(159)204)179-135(222)98(56-85-33-23-19-24-34-85)177-138(225)103(62-117(209)210)180-130(217)92(44-46-109(156)201)173-149(236)123(81(13)197)189-139(226)99(57-87-40-42-89(200)43-41-87)181-148(235)121(79(11)195)186-116(208)66-162-128(215)95(53-73(2)3)174-131(218)94(48-52-241-16)171-142(229)106-71-243-242-70-90(155)127(214)161-65-114(206)169-101(60-111(158)203)136(223)175-96(54-74(4)5)133(220)183-105(69-194)141(228)191-125(83(15)199)151(238)184-106/h18-26,31-36,40-43,63,72-83,90-108,119-125,194-200H,17,27-30,37-39,44-62,64-71,154-155H2,1-16H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,160,166)(H,161,214)(H,162,215)(H,163,232)(H,164,233)(H,165,230)(H,167,205)(H,168,234)(H,169,206)(H,170,224)(H,171,229)(H,172,231)(H,173,236)(H,174,218)(H,175,223)(H,176,216)(H,177,225)(H,178,221)(H,179,222)(H,180,217)(H,181,235)(H,182,237)(H,183,220)(H,184,238)(H,185,207)(H,186,208)(H,187,213)(H,188,219)(H,189,226)(H,190,227)(H,191,228)(H,209,210)(H,211,212)/t76-,77-,78-,79+,80+,81+,82+,83+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-,122-,123-,124-,125-/m0/s1
InChIKey CWCXERYKLSEGEZ-KDKHKZEGSA-N

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Procalcitonin molecule contains a total of 478 bond(s) There are 250 non-H bond(s), 67 multiple bond(s), 93 rotatable bond(s), 38 double bond(s), 29 aromatic bond(s), 3 five-membered ring(s), 4 six-membered ring(s), 2 carboxylic acid(s) (aliphatic), 4 primary amide(s) (aliphatic), 30 secondary amide(s) (aliphatic), 2 tertiary amide(s) (aliphatic), 2 primary amine(s) (aliphatic), 8 hydroxyl group(s), 1 aromatic hydroxyl(s), 1 primary alcohol(s), 5 secondary alcohol(s), 1 sulfide(s), 1 disulfide(s), 2 Pyrrolidine(s) and 1 Imidazole(s).
Images of the chemical structure of Procalcitonin are given below:

2D chemical structure image of Procalcitonin
2-dimensional (2D) chemical structure image of Procalcitonin
3D chemical structure image of Procalcitonin
3-dimensional (3D) chemical structure image of Procalcitonin

The 2D chemical structure image of Procalcitonin is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Procalcitonin are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Procalcitonin is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Procalcitonin.


An Interactive 3-dimensional (3D) Visualization of Procalcitonin

For a better understanding of the chemical structure, an interactive 3D visualization of Procalcitonin is provided here.

The Procalcitonin molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Procalcitonin molecule can be increased or decreased by scrolling the mouse wheel.

The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Procalcitonin can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to a image file.





More Properties of Procalcitonin

For physicochemical, thermodynamic, and other property data & information, the followings are available from “ChemRTP”, a real-time chemical predictor based on an advanced QSPR:


Additional Information for Identifying Procalcitonin Molecule

  • SMILES (Simplified Molecular-Input Line-Entry System) string of Procalcitonin

    The SMILES string of Procalcitonin is , which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Procalcitonin.

  • Structure Data File (SDF/MOL File) of Procalcitonin

    The structure data file (SDF/MOL File) of Procalcitonin is available for download in the SDF page of Procalcitonin, which provides the information about the atoms, bonds, connectivity and coordinates of Procalcitonin. The Procalcitonin structure data file can be imported to most of the cheminformatics software systems and applications.

  • Chemical formula of Procalcitonin

    The molecular formula of Procalcitonin is available in chemical formula page of Procalcitonin, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • Molecular weight of Procalcitonin

    The molecular weight of Procalcitonin is available in molecular weight page of Procalcitonin, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

  • Other names (synonyms) or registry numbers of Procalcitonin

    The Procalcitonin compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Procalcitonin including the various registry numbers, if available:

    • Procalcitonin

Additional Outstanding Products

Procalcitonin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Procalcitonin?
C153H228N40O47S3
How many atoms and what are the elements included the Procalcitonin molecule?
471 atom(s) - 228 Hydrogen atom(s), 153 Carbon atom(s), 40 Nitrogen atom(s), 47 Oxygen atom(s) and 3 Sulfur atom(s)
How many chemical bonds and what kind of bonds are included the Procalcitonin structure?
478 bond(s) - 250 non-H bond(s), 67 multiple bond(s), 93 rotatable bond(s), 38 double bond(s), 29 aromatic bond(s), 3 five-membered ring(s), 4 six-membered ring(s), 2 carboxylic acid(s) (aliphatic), 4 primary amide(s) (aliphatic), 30 secondary amide(s) (aliphatic), 2 tertiary amide(s) (aliphatic), 2 primary amine(s) (aliphatic), 8 hydroxyl group(s), 1 aromatic hydroxyl(s), 1 primary alcohol(s), 5 secondary alcohol(s), 1 sulfide(s), 1 disulfide(s), 2 Pyrrolidine(s) and 1 Imidazole(s)
What’s the Procalcitonin’s molecular weight?
3475.88222 g/mol
What’s the SMILES code of Procalcitonin?
What’s the InChI string of Procalcitonin?
InChI=1S/C153H228N40O47S3/c1-17-76(8)120(146(233)164-67-115(207)185-119(75(6)7)145(232)163-64-113(205)167-78(10)152(239)192-50-29-38-107(192)143(230)165-68-118(211)212)187-126(213)77(9)168-147(234)122(80(12)196)188-132(219)93(45-47-110(157)202)172-144(231)108-39-30-51-193(108)153(240)104(58-86-35-25-20-26-36-86)182-150(237)124(82(14)198)190-140(227)100(59-88-63-160-72-166-88)178-134(221)97(55-84-31-21-18-22-32-84)176-129(216)91(37-27-28-49-154)170-137(224)102(61-112(159)204)179-135(222)98(56-85-33-23-19-24-34-85)177-138(225)103(62-117(209)210)180-130(217)92(44-46-109(156)201)173-149(236)123(81(13)197)189-139(226)99(57-87-40-42-89(200)43-41-87)181-148(235)121(79(11)195)186-116(208)66-162-128(215)95(53-73(2)3)174-131(218)94(48-52-241-16)171-142(229)106-71-243-242-70-90(155)127(214)161-65-114(206)169-101(60-111(158)203)136(223)175-96(54-74(4)5)133(220)183-105(69-194)141(228)191-125(83(15)199)151(238)184-106/h18-26,31-36,40-43,63,72-83,90-108,119-125,194-200H,17,27-30,37-39,44-62,64-71,154-155H2,1-16H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,160,166)(H,161,214)(H,162,215)(H,163,232)(H,164,233)(H,165,230)(H,167,205)(H,168,234)(H,169,206)(H,170,224)(H,171,229)(H,172,231)(H,173,236)(H,174,218)(H,175,223)(H,176,216)(H,177,225)(H,178,221)(H,179,222)(H,180,217)(H,181,235)(H,182,237)(H,183,220)(H,184,238)(H,185,207)(H,186,208)(H,187,213)(H,188,219)(H,189,226)(H,190,227)(H,191,228)(H,209,210)(H,211,212)/t76-,77-,78-,79+,80+,81+,82+,83+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-,122-,123-,124-,125-/m0/s1
What’s the InChIKey code of Procalcitonin?
CWCXERYKLSEGEZ-KDKHKZEGSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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