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AY0 : Summary

Code

AY0

One-letter code

X

Molecule name

(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropanecarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropanecarboxylic acid
OpenEye OEToolkits 1.7.0 (1R,2R,3S)-2-(methylcarbamoyl)-3-(4-phosphonooxyphenyl)cyclopropane-1-carboxylic acid

Formula

C12 H14 N O7 P

Formal charge

0

Molecular weight

315.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)O
SMILES CACTVS 3.370 CNC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CNC(=O)C1C(C1C(=O)O)c2ccc(cc2)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)O)c2ccc(cc2)OP(=O)(O)O

IUPAC InChI

InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1

IUPAC InChI key

GIIUHKRUTUSHAB-IVZWLZJFSA-N

Is part of

AYI , AYQ
AY0

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-09

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned