9PV

(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid

Created:	2022-04-17
Last modified:	2023-04-05

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1 entries where 9PV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	37
Aromatic Bond Count	6

2D diagram of 9PV

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Chemical Component Summary
Name	(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid
Formula	C₁₁ H₁₅ N₂ O₇ P S
Molecular Weight	350.285
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CS)C(O)=O)c1O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CS)C(=O)O)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](CS)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](CS)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2-3,9,14,22H,4-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-3+/t9-/m1/s1
InChIKey	InChI	1.03	NUTWYOJHALJXFM-RZTFRGLUSA-N

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.