BioLiP

PDB

BioLiP

PDB CCD ID:

4BH

Number of entries in BioLiP:

Chemical formula:

C13 H15 Cl N4 O2

InChI:

InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)

InChIKey:

RFPHEBUOQYYPDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CCNCC3
CACTVS 3.341	Oc1cc(O)c(cc1Cl)c2[nH]ncc2N3CCNCC3
ACDLabs 10.04	Clc1cc(c(O)cc1O)c2c(cnn2)N3CCNCC3

Name:

4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL

ChEMBL:

CHEMBL380888

DrugBank:

DB07100

ZINC:

ZINC000003820735

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).