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BioLiP

PDB CCD ID: R8Z
Number of entries in BioLiP: 1
Chemical formula: C16 H17 F N4 O2 S
InChI: InChI=1S/C16H17FN4O2S/c1-21(11-3-2-6-24(22,23)8-11)16-14-12-5-4-10(17)7-13(12)20-15(14)18-9-19-16/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,18,19,20)/t11-/m1/s1
InChIKey: FUQOCUYHHLENJU-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN([CH]1CCC[S](=O)(=O)C1)c2ncnc3[nH]c4cc(F)ccc4c23
ACDLabs 12.01O=S1(=O)CCCC(C1)N(C)c1ncnc2[NH]c3cc(F)ccc3c21
CACTVS 3.385CN([C@@H]1CCC[S](=O)(=O)C1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7CN(c1c2c3ccc(cc3[nH]c2ncn1)F)C4CCCS(=O)(=O)C4
OpenEye OEToolkits 2.0.7CN(c1c2c3ccc(cc3[nH]c2ncn1)F)[C@@H]4CCCS(=O)(=O)C4
Name:(3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione
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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