Chemical Components in the PDB

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LO1 : Summary

Code

LO1

One-letter code

X

Molecule name

[[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID,

Systematic names

ProgramVersionName
ACDLabs 10.04 {[4-(aminomethyl)phenyl]amino}(oxo)acetic acid
OpenEye OEToolkits 1.5.0 2-[[4-(aminomethyl)phenyl]amino]-2-oxo-ethanoic acid

Formula

C9 H10 N2 O3

Formal charge

0

Molecular weight

194.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccc(cc1)CN)C(=O)O
SMILES CACTVS 3.341 NCc1ccc(NC(=O)C(O)=O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CN)NC(=O)C(=O)O
Canonical SMILES CACTVS 3.341 NCc1ccc(NC(=O)C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CN)NC(=O)C(=O)O

IUPAC InChI

InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)

IUPAC InChI key

RKILOCCSAVHHJT-UHFFFAOYSA-N
LO1

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned