BioLiP

PDB

BioLiP

PDB CCD ID:

6XN

Number of entries in BioLiP:

Chemical formula:

C25 H22 Cl F3 N4 O2

InChI:

InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1

InChIKey:

HXYXHSDYBDFOFO-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(=O)CCc1nc2cccnc2n1Cc3ccc(OC(F)(F)F)cc3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.5	CC(c1ccc(cc1)Cl)NC(=O)CCc2nc3cccnc3n2Cc4ccc(cc4)OC(F)(F)F
CACTVS 3.385	C[C@H](NC(=O)CCc1nc2cccnc2n1Cc3ccc(OC(F)(F)F)cc3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.5	C[C@@H](c1ccc(cc1)Cl)NC(=O)CCc2nc3cccnc3n2Cc4ccc(cc4)OC(F)(F)F

Name:

~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyloxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

ChEMBL:

CHEMBL3917975

ZINC:

ZINC000584905035

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).