BioLiP

PDB

BioLiP

PDB CCD ID:

GP8

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4 O2

InChI:

InChI=1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)

InChIKey:

ZHCAYBOLUMAUQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc1ccc(C(=[N@H])N)cc1)Nc3ccc(Oc2ccccc2)cc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=N)N
CACTVS 3.341	NC(=N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1

Name:

1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA

ChEMBL:

CHEMBL1233097

DrugBank:

DB03337

ZINC:

ZINC000000009048

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).