BioLiP

PDB

BioLiP

PDB CCD ID:

A1JLL

Number of entries in BioLiP:

Chemical formula:

C26 H25 I N6 O3 S

InChI:

InChI=1S/C26H25IN6O3S/c1-16-9-17(2)30-26(29-16)37-15-24(34)31-20-6-4-5-18(10-20)14-36-21-7-8-23(22(27)11-21)32-25(35)19-12-28-33(3)13-19/h4-13H,14-15H2,1-3H3,(H,31,34)(H,32,35)

InChIKey:

MCPRFXCLTXHJHV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(c(c3)I)NC(=O)c4cnn(c4)C)C
CACTVS 3.385	Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2I

Name:

~{N}-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]-2-iodanyl-phenyl]-1-methyl-pyrazole-4-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).