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9PV : Summary

Code

9PV

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (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

Formal charge

0

Molecular weight

350.285 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

NUTWYOJHALJXFM-RZTFRGLUSA-N
9PV

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-17

Last modified at

2023-03-31

Status

Released

Obsoleted

Not Assigned