9ZN

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

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

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2 entries where 9ZN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	6

2D diagram of 9ZN

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Chemical Component Summary
Name	(2~{R})-3-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-butanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{R})-3-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-butanoic acid
Formula	C₁₃ H₁₉ N₂ O₇ P S
Molecular Weight	378.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C(O)=O)C(C)(C)S)c1O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(=O)O)C(C)(C)S)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](C(O)=O)C(C)(C)S)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C(=O)O)C(C)(C)S)O
InChI	InChI	1.03	InChI=1S/C13H19N2O7PS/c1-7-10(16)9(5-15-11(12(17)18)13(2,3)24)8(4-14-7)6-22-23(19,20)21/h4-5,11,16,24H,6H2,1-3H3,(H,17,18)(H2,19,20,21)/b15-5+/t11-/m1/s1
InChIKey	InChI	1.03	QCEQCGHUNRWSKE-WFWRNDJQSA-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.