Chemical Components in the PDB

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A1AQW : Summary

Code

A1AQW

One-letter code

X

Molecule name

(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine
OpenEye OEToolkits 2.0.7 2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]ethanoic acid

Formula

C10 H13 N2 O7 P

Formal charge

0

Molecular weight

304.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1c(/C=N/CC(=O)O)c(cnc1C)COP(=O)(O)O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)C=NCC(=O)O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CC(=O)O)O

IUPAC InChI

InChI=1S/C10H13N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2-3,15H,4-5H2,1H3,(H,13,14)(H2,16,17,18)/b11-3+

IUPAC InChI key

HQEMYVORUPOKEX-QDEBKDIKSA-N
A1AQW

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-05-07

Last modified at

2024-08-23

Status

Released

Obsoleted

Not Assigned