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BioLiP

PDB CCD ID: KK9
Number of entries in BioLiP: 4
Chemical formula: C16 H16 Cl N O2
InChI: InChI=1S/C16H16ClNO2/c1-3-16(19)18-13-7-4-11(2)15(10-13)20-14-8-5-12(17)6-9-14/h4-10H,3H2,1-2H3,(H,18,19)
InChIKey: BKDZWIAMJCUKRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc(c(c1)Oc2ccc(cc2)Cl)C
CACTVS 3.385CCC(=O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1
Name:N-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
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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