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BioLiP

PDB CCD ID: 6XN
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)CCc1nc2cccnc2n1Cc3ccc(OC(F)(F)F)cc3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.5CC(c1ccc(cc1)Cl)NC(=O)CCc2nc3cccnc3n2Cc4ccc(cc4)OC(F)(F)F
CACTVS 3.385C[C@H](NC(=O)CCc1nc2cccnc2n1Cc3ccc(OC(F)(F)F)cc3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.5C[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, Peter L 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).

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