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BioLiP

PDB CCD ID: M5I
Number of entries in BioLiP: 1
Chemical formula: C14 H13 Cl N2 O
InChI: InChI=1S/C14H13ClN2O/c1-10-5-6-16-9-11(10)7-14(18)17-13-4-2-3-12(15)8-13/h2-6,8-9H,7H2,1H3,(H,17,18)
InChIKey: VKQLRXLEZSWDDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1CC(=O)Nc2cccc(c2)Cl
ACDLabs 12.01O=C(Cc1cnccc1C)Nc1cccc(Cl)c1
CACTVS 3.385Cc1ccncc1CC(=O)Nc2cccc(Cl)c2
Name:N-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)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).
  • 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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