BioLiP

PDB

BioLiP

PDB CCD ID:

KJ2

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N3 O3

InChI:

InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)

InChIKey:

XDDGJOIYZAMLBW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCCN
ACDLabs 10.04	Clc3c(O)cc(O)c(c1c(cnn1)c2ccc(OCCCN)cc2)c3
CACTVS 3.341	NCCCOc1ccc(cc1)c2cn[nH]c2c3cc(Cl)c(O)cc3O

Name:

4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL

DrugBank:

DB08045

ZINC:

ZINC000016051828

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).