BioLiP

PDB

BioLiP

PDB CCD ID:

69M

Number of entries in BioLiP:

Chemical formula:

C21 H18 N4 O

InChI:

InChI=1S/C21H18N4O/c22-17-6-2-4-15(12-17)14-3-1-5-16(11-14)19-20(24-25-21(19)23)13-7-9-18(26)10-8-13/h1-12,26H,22H2,(H3,23,24,25)

InChIKey:

BUIBXSQEEVVBFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(ccc(c1)c4c(c2cc(ccc2)c3cccc(c3)N)c(nn4)N)O
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)c2c(n[nH]c2N)c3ccc(cc3)O)c4cccc(c4)N
CACTVS 3.385	Nc1cccc(c1)c2cccc(c2)c3c(N)[nH]nc3c4ccc(O)cc4

Name:

4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol

ChEMBL:

CHEMBL3806115

ZINC:

ZINC000584904678

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).