BioLiP

PDB

BioLiP

PDB CCD ID:

90E

Number of entries in BioLiP:

Chemical formula:

C23 H22 Cl F2 N5 O2 S

InChI:

InChI=1S/C23H22ClF2N5O2S/c1-13-4-2-7-16(24)19(13)31-21(33)17-11-28-22(34-17)29-15-6-3-5-14(10-15)20(32)30-18-8-9-27-12-23(18,25)26/h2-7,10-11,18,27H,8-9,12H2,1H3,(H,28,29)(H,30,32)(H,31,33)/t18-/m1/s1

InChIKey:

HZPGXKUXZFAZJJ-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4(F)F)nc2
OpenEye OEToolkits 2.0.6	Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4(F)F)Cl
CACTVS 3.385	Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CCNCC4(F)F)nc2
OpenEye OEToolkits 2.0.6	Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4(F)F)Cl

Name:

2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-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).