Chemical Components in the PDB

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O09 : Summary

Code

O09

One-letter code

X

Molecule name

(E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 ({[(E)-(4-carbamimidoylphenyl)methylidene]amino}oxy)acetic acid
OpenEye OEToolkits 1.6.1 2-[(E)-(4-carbamimidoylphenyl)methylideneamino]oxyethanoic acid

Formula

C10 H11 N3 O3

Formal charge

0

Molecular weight

221.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)CO\N=C\c1ccc(C(=[N@H])N)cc1
SMILES CACTVS 3.352 NC(=N)c1ccc(cc1)C=NOCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C=NOCC(=O)O)C(=N)N
Canonical SMILES CACTVS 3.352 NC(=N)c1ccc(cc1)/C=N/OCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(/c1ccc(cc1)/C=N/OCC(=O)O)\N

IUPAC InChI

InChI=1S/C10H11N3O3/c11-10(12)8-3-1-7(2-4-8)5-13-16-6-9(14)15/h1-5H,6H2,(H3,11,12)(H,14,15)/b13-5+

IUPAC InChI key

ZLBUXZJWFUDICQ-WLRTZDKTSA-N
O09

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned