BioLiP

PDB

BioLiP

PDB CCD ID:

7NH

Number of entries in BioLiP:

Chemical formula:

C21 H18 N4 O2

InChI:

InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)

InChIKey:

SRPOHNDQBDHONJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=O)NCc1cccc(c1)c2cccc(c2O)c3[nH]c4ccncc4c3
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)c2cccc(c2O)c3cc4cnccc4[nH]3)CNC(=O)N
ACDLabs 10.04	O=C(N)NCc1cccc(c1)c4cccc(c3cc2c(ccnc2)n3)c4O

Name:

[2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA

DrugBank:

DB07247

ZINC:

ZINC000014956591

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).