BioLiP

PDB

BioLiP

PDB CCD ID:

JYU

Number of entries in BioLiP:

Chemical formula:

C26 H26 N6 O2 S

InChI:

InChI=1S/C26H26N6O2S/c1-17-14-22(32(29-17)26(2,3)4)28-24(33)21-15-19-20(16-34-23-12-8-9-13-27-23)30-31(25(19)35-21)18-10-6-5-7-11-18/h5-15H,16H2,1-4H3,(H,28,33)

InChIKey:

LSJMZKRQOHLGQC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)(C)n1nc(C)cc1NC(=O)c1cc2c(nn(c3ccccc3)c2s1)COc1ccccn1
CACTVS 3.385	Cc1cc(NC(=O)c2sc3n(nc(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C
OpenEye OEToolkits 2.0.7	Cc1cc(n(n1)C(C)(C)C)NC(=O)c2cc3c(nn(c3s2)c4ccccc4)COc5ccccn5

Name:

N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-3-{[(pyridin-2-yl)oxy]methyl}-1H-thieno[2,3-c]pyrazole-5-carboxamide

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).