BioLiP

PDB

BioLiP

PDB CCD ID:

L5C

Number of entries in BioLiP:

Chemical formula:

C26 H26 N6 O3 S

InChI:

InChI=1S/C26H26N6O3S/c1-17-11-18(2)29-26(28-17)36-16-24(33)30-22-6-4-5-19(12-22)15-35-23-9-7-21(8-10-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)

InChIKey:

NPUWKDPBMLZNJM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2
OpenEye OEToolkits 2.0.6	Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(cc3)NC(=O)c4cnn(c4)C)C

Name:

N-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide

ChEMBL:

CHEMBL4170094

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).