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BioLiP

PDB CCD ID: X7W
Number of entries in BioLiP: 1
Chemical formula: C25 H26 Cl F4 N5 O2 S
InChI: InChI=1S/C25H26ClF4N5O2S/c1-35(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t16-,20-,22-/m0/s1
InChIKey: SIZNYQOMIBVCNQ-BUKVSMQUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NC2CCC(CC2N(C)C)c2cccc(c2)C(F)(F)F)cc1F
OpenEye OEToolkits 2.0.7CN(C)C1CC(CCC1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.7CN(C)[C@H]1C[C@H](CC[C@@H]1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)c4cccc(c4)C(F)(F)F
CACTVS 3.385CN(C)[C@H]1C[C@H](CC[C@@H]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccncn3)c4cccc(c4)C(F)(F)F
CACTVS 3.385CN(C)[CH]1C[CH](CC[CH]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccncn3)c4cccc(c4)C(F)(F)F
Name:5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide
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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