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BioLiP

PDB CCD ID: X80
Number of entries in BioLiP: 1
Chemical formula: C27 H34 Cl F2 N3 O4 S
InChI: InChI=1S/C27H34ClF2N3O4S/c1-33(2)24-10-6-5-9-23(24)31-18-11-12-26(22(30)13-18)38(35,36)32-27(34)19-14-20(28)25(15-21(19)29)37-16-17-7-3-4-8-17/h11-15,17,23-24,31H,3-10,16H2,1-2H3,(H,32,34)/t23-,24-/m0/s1
InChIKey: ONUSAXHNRAIZSE-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN(C)C1CCCCC1Nc1ccc(c(F)c1)S(=O)(=O)NC(=O)c1cc(Cl)c(OCC2CCCC2)cc1F
OpenEye OEToolkits 2.0.7CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(c2)F)S(=O)(=O)NC(=O)c3cc(c(cc3F)OCC4CCCC4)Cl
OpenEye OEToolkits 2.0.7CN(C)C1CCCCC1Nc2ccc(c(c2)F)S(=O)(=O)NC(=O)c3cc(c(cc3F)OCC4CCCC4)Cl
CACTVS 3.385CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F
CACTVS 3.385CN(C)[CH]1CCCC[CH]1Nc2ccc(c(F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F
Name:5-chloro-4-(cyclopentylmethoxy)-N-(4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonyl)-2-fluorobenzamide
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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