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BioLiP

PDB CCD ID: QJF
Number of entries in BioLiP: 1
Chemical formula: C20 H17 Cl N2 O3
InChI: InChI=1S/C20H17ClN2O3/c1-25-14-4-2-12-10-22-11-18(16(12)9-14)23-20(24)15-6-7-26-19-5-3-13(21)8-17(15)19/h2-5,8-11,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1
InChIKey: FBODVAAXKKPILK-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl
CACTVS 3.385COc1ccc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)cc34)c2c1
OpenEye OEToolkits 2.0.7COc1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl
CACTVS 3.385COc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c2c1
ACDLabs 12.01COc1cc2c(cc1)cncc2NC(=O)C1CCOc2ccc(Cl)cc21
Name:(4R)-6-chloro-N-(6-methoxyisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
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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