BioLiP

PDB

BioLiP

PDB CCD ID:

OOM

Number of entries in BioLiP:

Chemical formula:

C22 H23 N7 O2 S

InChI:

InChI=1S/C22H23N7O2S/c1-22(2,3)18-13-19(28(25-18)15-7-5-4-6-8-15)23-20(31)14-32-21-24-26-27-29(21)16-9-11-17(30)12-10-16/h4-13,30H,14H2,1-3H3,(H,23,31)

InChIKey:

MLPOPBODRFYIRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3)n(n1)c4ccccc4
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)CSc3nnnn3c4ccc(cc4)O
ACDLabs 12.01	CC(C)(C)c1nn(c(c1)NC(CSc3nnnn3c2ccc(cc2)O)=O)c4ccccc4

Name:

N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide

ZINC:

ZINC000008861311

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).