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BioLiP Library

PDB CCD ID: O64
Number of entries in BioLiP: 2
Chemical formula: C12 H11 Cl F3 N O2
InChI: InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)/t7-/m0/s1
InChIKey: NPWUKONGKBALPD-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F
CACTVS 3.370CC[C@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
ACDLabs 12.01FC(F)(F)c1cccc(C(=O)NC(C=O)CC)c1Cl
CACTVS 3.370CC[CH](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
OpenEye OEToolkits 1.7.0CC[C@@H](C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F
Name:2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide
ZINC: ZINC000058639000
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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