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BioLiP Library

PDB CCD ID: 963
Number of entries in BioLiP: 1
Chemical formula: C20 H20 N2 O5
InChI: InChI=1S/C20H20N2O5/c1-26-16-8-12(9-17(27-2)18(16)23)20(25)22-14-7-11-5-3-4-6-13(11)15(22)10-21-19(14)24/h3-6,8-9,14-15,23H,7,10H2,1-2H3,(H,21,24)/t14-,15-/m0/s1
InChIKey: JRZNNUGTWNEAQO-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1O)C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O
OpenEye OEToolkits 2.0.7COc1cc(cc(c1O)OC)C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O
OpenEye OEToolkits 2.0.7COc1cc(cc(c1O)OC)C(=O)N2C3Cc4ccccc4C2CNC3=O
CACTVS 3.385COc1cc(cc(OC)c1O)C(=O)N2[CH]3Cc4ccccc4[CH]2CNC3=O
Name:(1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
ChEMBL: CHEMBL5074753
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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