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BioLiP

PDB CCD ID: WLY
Number of entries in BioLiP: 5
Chemical formula: C14 H19 N O2
InChI: InChI=1S/C14H19NO2/c1-11-4-6-12(7-5-11)9-14(16)15-10-13-3-2-8-17-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)/t13-/m0/s1
InChIKey: GNNODMPIMQHVQL-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CC(=O)NCC2CCCO2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CC(=O)NC[C@@H]2CCCO2
CACTVS 3.385Cc1ccc(CC(=O)NC[CH]2CCCO2)cc1
ACDLabs 12.01C(NC(Cc1ccc(cc1)C)=O)C2CCCO2
CACTVS 3.385Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1
Name:2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide
ZINC: ZINC000000578068
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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