BioLiP

PDB

BioLiP

PDB CCD ID:

H1F

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O3 S

InChI:

InChI=1S/C19H21N3O3S/c1-23-16-9-13(10-17(24-2)18(16)25-3)15-11-14(21-22(15)19(20)26)12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3,(H2,20,26)

InChIKey:

GONIBFCARADPAC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)C2CC(=NN2C(=S)N)c3ccccc3
CACTVS 3.385	COc1cc(cc(OC)c1OC)[CH]2CC(=NN2C(N)=S)c3ccccc3
CACTVS 3.385	COc1cc(cc(OC)c1OC)[C@@H]2CC(=NN2C(N)=S)c3ccccc3

Name:

5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide

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).