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BioLiP

PDB CCD ID: PWR
Number of entries in BioLiP: 1
Chemical formula: C19 H15 Cl N2 O3
InChI: InChI=1S/C19H15ClN2O3/c20-13-5-6-18-16(9-13)15(7-8-25-18)19(23)21-17-11-22(24)10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,21,23)/t15-/m1/s1
InChIKey: CJFRFTLFKMUSPS-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][n+]1cc2ccccc2c(c1)NC(=O)C1CCOc2ccc(Cl)cc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c[n+](cc2NC(=O)C3CCOc4c3cc(cc4)Cl)[O-]
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c[n+](cc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)[O-]
CACTVS 3.385[O-][n+]1cc(NC(=O)[CH]2CCOc3ccc(Cl)cc23)c4ccccc4c1
CACTVS 3.385[O-][n+]1cc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc23)c4ccccc4c1
Name:(4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-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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