VPY

S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate

Created:	2020-09-02
Last modified:	2021-03-10

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1 entries where VPY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	0

2D diagram of VPY

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Chemical Component Summary
Name	S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate
Systematic Name (OpenEye OEToolkits)	~{S}-[(2~{R})-2,3-bis(oxidanyl)propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenethioate
Formula	C₂₃ H₃₈ O₃ S
Molecular Weight	394.611
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S(C(=O)CCC[C@H]=CC[C@H]=CCC=[C@H]C[C@H]=[C@H]CCCCC)CC(O)CO
SMILES	CACTVS	3.385	CCCCCC=CCC=CCC=CCC=CCCCC(=O)SC[CH](O)CO
SMILES	OpenEye OEToolkits	2.0.7	CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCC(CO)O
Canonical SMILES	CACTVS	3.385	CCCCC\C=C/C\C=C/C/C=C\C\C=C/CCCC(=O)SC[C@H](O)CO
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SC[C@@H](CO)O
InChI	InChI	1.03	InChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1
InChIKey	InChI	1.03	UUOPRYPOAXYNLX-NZRYSPDRSA-N

Related Resource References

Resource Name	Reference
PubChem	35027222

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.