BioLiP

PDB

BioLiP

PDB CCD ID:

GP6

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl N4 O

InChI:

InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)

InChIKey:

HQWKMDKTTCPCMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc(cc1)NC(=O)Nc2ccc(cc2)Cl)N
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1ccc(cc1)NC(=O)Nc2ccc(cc2)Cl)/N
ACDLabs 10.04	Clc2ccc(NC(=O)Nc1ccc(C(=[N@H])N)cc1)cc2
CACTVS 3.341	NC(=N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1

Name:

1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA

DrugBank:

DB04336

ZINC:

ZINC000002047873

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).