BioLiP

PDB

BioLiP

PDB CCD ID:

A1JLH

Number of entries in BioLiP:

Chemical formula:

C22 H24 F N7 O3 S

InChI:

InChI=1S/C22H24FN7O3S/c1-13-20(34(32,33)30-7-6-18-15(12-30)9-25-27-18)8-19(28(13)2)22(31)24-11-16-17(23)5-4-14-10-26-29(3)21(14)16/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,24,31)(H,25,27)

InChIKey:

KGOKNBFOEPMZIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cc(n1C)C(=O)NCc2c(ccc3c2n(nc3)C)F)S(=O)(=O)N4CCc5c(cn[nH]5)C4
CACTVS 3.385	Cn1ncc2ccc(F)c(CNC(=O)c3cc(c(C)n3C)[S](=O)(=O)N4CCc5[nH]ncc5C4)c12

Name:

~{N}-[(6-fluoranyl-1-methyl-indazol-7-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)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).