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BioLiP

PDB CCD ID: NTV
Number of entries in BioLiP: 2
Chemical formula: C12 H14 Cl N O2
InChI: InChI=1S/C12H14ClNO2/c1-8-9(13)4-2-5-10(8)14-12(15)11-6-3-7-16-11/h2,4-5,11H,3,6-7H2,1H3,(H,14,15)/t11-/m0/s1
InChIKey: BKWNJEPRFSSIFE-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C(=O)C1CCCO1)c2cccc(c2C)Cl
OpenEye OEToolkits 2.0.6Cc1c(cccc1Cl)NC(=O)[C@@H]2CCCO2
CACTVS 3.385Cc1c(Cl)cccc1NC(=O)[C@@H]2CCCO2
CACTVS 3.385Cc1c(Cl)cccc1NC(=O)[CH]2CCCO2
OpenEye OEToolkits 2.0.6Cc1c(cccc1Cl)NC(=O)C2CCCO2
Name:(2S)-N-(3-chloro-2-methylphenyl)oxolane-2-carboxamide
ChEMBL: CHEMBL4998099
ZINC: ZINC000000804572
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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