Chemical Components in the PDB

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GBS : Summary

Code

GBS

One-letter code

X

Molecule name

4-carbamimidamidobenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-carbamimidamidobenzoic acid
OpenEye OEToolkits 2.0.7 4-carbamimidamidobenzoic acid

Formula

C8 H9 N3 O2

Formal charge

0

Molecular weight

179.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=N)Nc1ccc(cc1)C(=O)O
SMILES CACTVS 3.385 NC(=N)Nc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)O)NC(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)Nc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/Nc1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)

IUPAC InChI key

SXTSBZBQQRIYCU-UHFFFAOYSA-N
GBS

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

1999-07-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned