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BioLiP

PDB CCD ID: O4I
Number of entries in BioLiP: 2
Chemical formula: C18 H24 Cl2 N2 O3
InChI: InChI=1S/C18H24Cl2N2O3/c1-18(2,25-15-5-3-14(20)4-6-15)17(24)22-9-7-13(8-10-22)12-21-16(23)11-19/h3-6,13H,7-12H2,1-2H3,(H,21,23)
InChIKey: TYZFHNCWUHVJGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 3.1.0.0CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Oc2ccc(cc2)Cl
Name:2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
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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