BioLiP

PDB

BioLiP

PDB CCD ID:

2X1

Number of entries in BioLiP:

Chemical formula:

C15 H17 N5 O

InChI:

InChI=1S/C15H17N5O/c16-9-10-2-1-3-13(8-10)20-15(21)19-12-6-4-11(5-7-12)14(17)18/h1-8H,9,16H2,(H3,17,18)(H2,19,20,21)

InChIKey:

LNSAAROLFORION-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)C(=N)N)CN
CACTVS 3.385	NCc1cccc(NC(=O)Nc2ccc(cc2)C(N)=N)c1
OpenEye OEToolkits 1.7.6	[H]/N=C(/c1ccc(cc1)NC(=O)Nc2cccc(c2)CN)\N
ACDLabs 12.01	O=C(Nc1cc(ccc1)CN)Nc2ccc(C(=[N@H])N)cc2

Name:

4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide

ZINC:

ZINC000098208341

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).