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BioLiP

PDB CCD ID: KNU
Number of entries in BioLiP: 1
Chemical formula: C10 H11 Cl F N O
InChI: InChI=1S/C10H11ClFNO/c1-6(13-7(2)14)8-3-9(11)5-10(12)4-8/h3-6H,1-2H3,(H,13,14)/t6-/m0/s1
InChIKey: UITKLCSYIUGNOE-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cc(cc(c1)Cl)F)NC(=O)C
CACTVS 3.385C[CH](NC(C)=O)c1cc(F)cc(Cl)c1
CACTVS 3.385C[C@H](NC(C)=O)c1cc(F)cc(Cl)c1
ACDLabs 12.01Fc1cc(cc(Cl)c1)C(C)NC(C)=O
OpenEye OEToolkits 2.0.7C[C@@H](c1cc(cc(c1)Cl)F)NC(=O)C
Name:N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide
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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