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BioLiP

PDB CCD ID: R5O
Number of entries in BioLiP: 2
Chemical formula: C21 H20 Cl N3 O5 S
InChI: InChI=1S/C21H20ClN3O5S/c1-29-21(7-8-30-19-6-4-14(22)9-17(19)21)20(26)24-18-12-23-11-13-3-5-15(10-16(13)18)25-31(2,27)28/h3-6,9-12,25H,7-8H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKey: OANVIGJLLAVHQQ-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(N[S](C)(=O)=O)cc34
CACTVS 3.385CO[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(N[S](C)(=O)=O)cc34
OpenEye OEToolkits 2.0.7COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C
OpenEye OEToolkits 2.0.7CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C
ACDLabs 12.01CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC
Name:(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-4-methoxy-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)(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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