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BioLiP

PDB CCD ID: HOF
Number of entries in BioLiP: 4
Chemical formula: C19 H24 N2 O5
InChI: InChI=1S/C19H24N2O5/c1-21(2)17(22)15-6-4-5-7-16(15)20-19(24)26-12-13-8-10-14(11-9-13)18(23)25-3/h5,7-11,15-16H,4,6,12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1
InChIKey: VSPPPQJKRCRPEW-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)[C@H]1CCC=C[C@@H]1NC(=O)OCc2ccc(cc2)C(=O)OC
CACTVS 3.385COC(=O)c1ccc(COC(=O)N[C@H]2C=CCC[C@@H]2C(=O)N(C)C)cc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)C1CCC=CC1NC(=O)OCc2ccc(cc2)C(=O)OC
CACTVS 3.385COC(=O)c1ccc(COC(=O)N[CH]2C=CCC[CH]2C(=O)N(C)C)cc1
Name:methyl 4-[[(1S,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate
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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