BioLiP

PDB

BioLiP

PDB CCD ID:

43P

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O2

InChI:

InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)

InChIKey:

ATORUNMAUREKMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3
ACDLabs 10.04	n1cncc1c2c(nnc2)c3cc(c(O)cc3O)CC
CACTVS 3.341	CCc1cc(c(O)cc1O)c2n[nH]cc2c3c[nH]cn3

Name:

4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE

ChEMBL:

CHEMBL360563

DrugBank:

DB03749

ZINC:

ZINC000016051694

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).