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BioLiP

PDB CCD ID: T9B
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N O3
InChI: InChI=1S/C13H17NO3/c1-16-11-6-4-10(5-7-11)9-14-13(15)12-3-2-8-17-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)/t12-/m0/s1
InChIKey: VUHXHMGNBINEHD-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CNC(=O)[CH]2CCCO2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CNC(=O)C2CCCO2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CNC(=O)[C@@H]2CCCO2
CACTVS 3.385COc1ccc(CNC(=O)[C@@H]2CCCO2)cc1
Name:(2S)-N-(4-Methoxybenzyl)tetrahydrofuran-2-carboxamide;
(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
ZINC: ZINC000000476532
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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