BioLiP

PDB

BioLiP

PDB CCD ID:

3U0

Number of entries in BioLiP:

Chemical formula:

C10 H13 N3 O2

InChI:

InChI=1S/C10H13N3O2/c11-10(12)13-6-8-3-1-7(2-4-8)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13)

InChIKey:

VRFIQGHKZCJHDG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CC(=O)O)CNC(=N)N
OpenEye OEToolkits 3.1.0.0	[H]/N=C(\N)/NCc1ccc(cc1)CC(=O)O
CACTVS 3.385	NC(=N)NCc1ccc(CC(O)=O)cc1

Name:

2-[4-(carbamimidamidomethyl)phenyl]ethanoic acid;
2-[4-[(diaminomethylideneamino)methyl]phenyl]acetic acid

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).