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BioLiP

PDB CCD ID: W1X
Number of entries in BioLiP: 2
Chemical formula: C13 H12 F3 N3 O3
InChI: InChI=1S/C13H12F3N3O3/c14-13(15,16)8-5-6(17)1-2-7(8)11(21)18-9-3-4-10(20)19-12(9)22/h1-2,5,9H,3-4,17H2,(H,18,21)(H,19,20,22)/t9-/m0/s1
InChIKey: HPKPRXOHNCNKLQ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1N)C(F)(F)F)C(=O)NC2CCC(=O)NC2=O
CACTVS 3.385Nc1ccc(C(=O)N[CH]2CCC(=O)NC2=O)c(c1)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1N)C(F)(F)F)C(=O)N[C@H]2CCC(=O)NC2=O
CACTVS 3.385Nc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)c(c1)C(F)(F)F
Name:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-(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)(download the PDF file).
  • 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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