BioLiP

PDB

BioLiP

PDB CCD ID:

A1JDF

Number of entries in BioLiP:

Chemical formula:

C26 H25 F N6 O3 S

InChI:

InChI=1S/C26H25FN6O3S/c1-14-8-19(9-17-11-29-31-24(14)17)37(35,36)23-10-22(32(3)15(23)2)26(34)28-13-20-21(27)7-4-16-12-30-33(25(16)20)18-5-6-18/h4,7-12,18H,5-6,13H2,1-3H3,(H,28,34)(H,29,31)

InChIKey:

KWNCMJIBFWUTJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc2c1n[nH]c2)S(=O)(=O)c3cc(n(c3C)C)C(=O)NCc4c(ccc5c4n(nc5)C6CC6)F
CACTVS 3.385	Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3cnn(C4CC4)c23)[S](=O)(=O)c5cc(C)c6n[nH]cc6c5

Name:

~{N}-[(1-cyclopropyl-6-fluoranyl-indazol-7-yl)methyl]-1,5-dimethyl-4-[(7-methyl-2~{H}-indazol-5-yl)sulfonyl]pyrrole-2-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).