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BioLiP

PDB CCD ID: W5O
Number of entries in BioLiP: 1
Chemical formula: C20 H20 Cl F3 N2 O
InChI: InChI=1S/C20H20ClF3N2O/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27)/t16-,18-/m1/s1
InChIKey: MEZRZVWPLXVLSO-SJLPKXTDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C2CCCCN2)NC(=O)c3cccc(c3Cl)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(C(=O)N[CH]([CH]2CCCCN2)c3ccccc3)c1Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]([C@H]2CCCCN2)NC(=O)c3cccc(c3Cl)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(C(=O)N[C@@H]([C@H]2CCCCN2)c3ccccc3)c1Cl
Name:SSR504734;
2-chloranyl-~{N}-[(~{R})-phenyl-[(2~{R})-piperidin-2-yl]methyl]-3-(trifluoromethyl)benzamide
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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