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BioLiP

PDB CCD ID: WM8
Number of entries in BioLiP: 2
Chemical formula: C13 H18 Cl N O2
InChI: InChI=1S/C13H18ClNO2/c1-8(2)15-12(16)7-17-11-5-9(3)13(14)10(4)6-11/h5-6,8H,7H2,1-4H3,(H,15,16)
InChIKey: TXTLOPLGMCQMHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Cl)C)OCC(=O)NC(C)C
CACTVS 3.385CC(C)NC(=O)COc1cc(C)c(Cl)c(C)c1
Name:2-(4-chloranyl-3,5-dimethyl-phenoxy)-~{N}-propan-2-yl-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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