BioLiP

PDB

BioLiP

PDB CCD ID:

GBS

Number of entries in BioLiP:

Chemical formula:

C8 H9 N3 O2

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)

InChIKey:

SXTSBZBQQRIYCU-UHFFFAOYSA-N

SMILES:

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

Name:

4-carbamimidamidobenzoic acid;
Nafamostat, bound form

ChEMBL:

CHEMBL20767

DrugBank:

DB02459

ZINC:

ZINC000000155851

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).