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BioLiP

PDB CCD ID: R6L
Number of entries in BioLiP: 2
Chemical formula: C21 H20 Cl N3 O5 S
InChI: InChI=1S/C21H20ClN3O5S/c1-23-31(27,28)15-4-5-16-13(9-15)11-24-12-18(16)25-20(26)21(29-2)7-8-30-19-6-3-14(22)10-17(19)21/h3-6,9-12,23H,7-8H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKey: MJNZSTCPXGKUKK-NRFANRHFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC
OpenEye OEToolkits 2.0.7CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)OC
OpenEye OEToolkits 2.0.7CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC
CACTVS 3.385CN[S](=O)(=O)c1ccc2c(NC(=O)[C]3(CCOc4ccc(Cl)cc34)OC)cncc2c1
CACTVS 3.385CN[S](=O)(=O)c1ccc2c(NC(=O)[C@@]3(CCOc4ccc(Cl)cc34)OC)cncc2c1
Name:(4S)-6-chloro-4-methoxy-N-[7-(methylsulfamoyl)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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