BioLiP

PDB

BioLiP

PDB CCD ID:

GOC

Number of entries in BioLiP:

Chemical formula:

C27 H23 N3 O2 S

InChI:

InChI=1S/C27H23N3O2S/c1-17-8-13-24(18(2)14-17)30-26(22-15-33-16-23(22)29-30)28-27(32)21-11-9-20(10-12-21)25(31)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,32)

InChIKey:

XTWGDUKLCYCIKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5)c(C)c1
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC(=O)c4ccc(cc4)C(=O)c5ccccc5

Name:

N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide

ZINC:

ZINC000009404502

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).