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BioLiP

PDB CCD ID: GIN
Number of entries in BioLiP: 2
Chemical formula: C23 H22 F3 N3 O2
InChI: InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
InChIKey: SHSORWZDEKFFLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1C=CC(=CN1)CNc3ccccc3C(=O)Nc2cc(c(cc2)CCC)C(F)(F)F
CACTVS 3.341CCCc1ccc(NC(=O)c2ccccc2NCC3=CNC(=O)C=C3)cc1C(F)(F)F
OpenEye OEToolkits 1.5.0CCCc1ccc(cc1C(F)(F)F)NC(=O)c2ccccc2NCC3=CNC(=O)C=C3
Name:2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
DrugBank: DB07831
ZINC: ZINC000016052157
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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