Chemical Components in the PDB

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9ZN : Summary

Code

9ZN

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (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

Formal charge

0

Molecular weight

378.338 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

QCEQCGHUNRWSKE-WFWRNDJQSA-N
9ZN

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-05

Last modified at

2023-03-31

Status

Released

Obsoleted

Not Assigned