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BioLiP

PDB CCD ID: U6T
Number of entries in BioLiP: 2
Chemical formula: C19 H19 F3 N6 O3 S
InChI: InChI=1S/C19H19F3N6O3S/c20-19(21,22)32(30,31)14-7-3-12(4-8-14)27-18(29)11-1-5-13(6-2-11)28-10-26-15-16(23)24-9-25-17(15)28/h3-4,7-11,13H,1-2,5-6H2,(H,27,29)(H2,23,24,25)/t11-,13+
InChIKey: QWZUCMUBFGMZFO-BJHJDKERSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)C2CCC(CC2)n3cnc4c3ncnc4N)S(=O)(=O)C(F)(F)F
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3CC[CH](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3CC[C@@H](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F
Name:4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide
ChEMBL: CHEMBL5089380
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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