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BioLiP

PDB CCD ID: 8US
Number of entries in BioLiP: 8
Chemical formula: C17 H16 F N3 O4 S2
InChI: InChI=1S/C17H16FN3O4S2/c18-13-7-10-3-5-19-17(23)12(10)8-14(13)20-27(24,25)16-2-1-15(26-16)21-6-4-11(22)9-21/h1-3,5,7-8,11,20,22H,4,6,9H2,(H,19,23)/t11-/m1/s1
InChIKey: DSUZLJDXUJUTGI-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(sc1N2CCC(C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O
OpenEye OEToolkits 2.0.6c1cc(sc1N2CC[C@H](C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O
CACTVS 3.385O[C@@H]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
CACTVS 3.385O[CH]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
ACDLabs 12.01c3(NS(c1ccc(s1)N2CCC(C2)O)(=O)=O)cc4c(cc3F)C=CNC4=O
Name:N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
ChEMBL: CHEMBL4063104
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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