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BioLiP

PDB CCD ID: 7R9
Number of entries in BioLiP: 3
Chemical formula: C26 H32 Cl F2 N5 O6 S2
InChI: InChI=1S/C26H32ClF2N5O6S2/c1-32(2)16-11-13-33(15-16)25(37)17(14-30-24(36)19-9-10-21(27)41-19)31-42(38,39)20-7-5-6-18(23(20)40-26(28)29)34-12-4-3-8-22(34)35/h5-7,9-10,16-17,26,31H,3-4,8,11-15H2,1-2H3,(H,30,36)/t16-,17-/m0/s1
InChIKey: GMYAFDWQODYJNI-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)C1CCN(C1)C(=O)C(CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O
ACDLabs 12.01O=C(NCC(C(=O)N1CCC(N(C)C)C1)NS(=O)(=O)c3cccc(N2C(=O)CCCC2)c3OC(F)F)c4sc(Cl)cc4
OpenEye OEToolkits 1.9.2CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O
CACTVS 3.385CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F
CACTVS 3.385CN(C)[CH]1CCN(C1)C(=O)[CH](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F
Name:5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide
ChEMBL: CHEMBL3091501
ZINC: ZINC000098208578
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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