Chemical Components in the PDB

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61M : Summary

Code

61M

One-letter code

X

Molecule name

3-(2-aminophenyl)-3-oxopropanoic acid

Synonyms

2-aminobenzoylacetate

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-aminophenyl)-3-oxopropanoic acid
OpenEye OEToolkits 2.0.4 3-(2-aminophenyl)-3-oxidanylidene-propanoic acid

Formula

C9 H9 N O3

Formal charge

0

Molecular weight

179.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(O)=O)C(c1ccccc1N)=O
SMILES CACTVS 3.385 Nc1ccccc1C(=O)CC(O)=O
SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)C(=O)CC(=O)O)N
Canonical SMILES CACTVS 3.385 Nc1ccccc1C(=O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)C(=O)CC(=O)O)N

IUPAC InChI

InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)

IUPAC InChI key

POAXUNDIOGWQOC-UHFFFAOYSA-N
61M

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-13

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned