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BioLiP

PDB CCD ID: G9C
Number of entries in BioLiP: 2
Chemical formula: C24 H18 F3 N3 O
InChI: InChI=1S/C24H18F3N3O/c1-15(21-7-2-3-12-28-21)30-23(31)18-13-17-5-4-6-20(22(17)29-14-18)16-8-10-19(11-9-16)24(25,26)27/h2-15H,1H3,(H,30,31)/t15-/m0/s1
InChIKey: FUKXXBXVSANFJK-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)c1cnc2c(cccc2c3ccc(cc3)C(F)(F)F)c1)c4ccccn4
OpenEye OEToolkits 2.0.7CC(c1ccccn1)NC(=O)c2cc3cccc(c3nc2)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccn1)NC(=O)c2cc3cccc(c3nc2)c4ccc(cc4)C(F)(F)F
CACTVS 3.385C[C@H](NC(=O)c1cnc2c(cccc2c3ccc(cc3)C(F)(F)F)c1)c4ccccn4
Name:N-[(1S)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
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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