BioLiP

PDB

BioLiP

PDB CCD ID:

HBW

Number of entries in BioLiP:

Chemical formula:

C26 H22 Cl2 F3 N5 O4 S

InChI:

InChI=1S/C26H22Cl2F3N5O4S/c1-32-25(37)18-5-3-10-36(18)41(38,39)21-8-7-17(27)16(23(21)28)13-40-20-6-2-4-15-19(35-11-9-33-14-35)12-22(26(29,30)31)34-24(15)20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,32,37)/t18-/m0/s1

InChIKey:

YPZVBDHGFDAMKP-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CNC(=O)C1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl
CACTVS 3.385	CNC(=O)[CH]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl
CACTVS 3.385	CNC(=O)[C@@H]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl
OpenEye OEToolkits 2.0.6	CNC(=O)[C@@H]1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl

Name:

(2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide

ChEMBL:

CHEMBL4787298

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).