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BioLiP

PDB CCD ID: T7V
Number of entries in BioLiP: 1
Chemical formula: C10 H12 Cl N O
InChI: InChI=1S/C10H12ClNO/c1-7(12-8(2)13)9-4-3-5-10(11)6-9/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1
InChIKey: XDFGWKFEFHPPQO-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cccc(c1)Cl)NC(=O)C
ACDLabs 12.01c1cc(Cl)cc(C(C)NC(=O)C)c1
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)Cl)NC(=O)C
CACTVS 3.385C[C@H](NC(C)=O)c1cccc(Cl)c1
CACTVS 3.385C[CH](NC(C)=O)c1cccc(Cl)c1
Name:N-[(1S)-1-(3-chlorophenyl)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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