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BioLiP

PDB CCD ID: QKC
Number of entries in BioLiP: 2
Chemical formula: C16 H17 F N4 O2 S
InChI: InChI=1S/C16H17FN4O2S/c1-24(22,23)11-3-2-6-21(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: VROCEIAKWXKTQX-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)[C@@H]1CCCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F
CACTVS 3.385C[S](=O)(=O)[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385C[S](=O)(=O)[CH]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
ACDLabs 12.01CS(=O)(=O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12
OpenEye OEToolkits 2.0.7CS(=O)(=O)C1CCCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F
Name:7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole
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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