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BioLiP

PDB CCD ID: 6XS
Number of entries in BioLiP: 3
Chemical formula: C24 H28 Cl2 F N5 O5 S2
InChI: InChI=1S/C24H28Cl2FN5O5S2/c1-30-8-10-31(11-9-30)24(35)16(14-28-23(34)18-5-6-20(25)38-18)29-39(36,37)19-13-15(27)12-17(22(19)26)32-7-3-2-4-21(32)33/h5-6,12-13,16,29H,2-4,7-11,14H2,1H3,(H,28,34)/t16-/m0/s1
InChIKey: PVTLJXXAPWJMAT-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)C(CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cc(cc(c3Cl)N4CCCCC4=O)F
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cc(cc(c3Cl)N4CCCCC4=O)F
ACDLabs 12.01O=C(NCC(C(=O)N1CCN(C)CC1)NS(=O)(=O)c3cc(F)cc(N2C(=O)CCCC2)c3Cl)c4sc(Cl)cc4
CACTVS 3.385CN1CCN(CC1)C(=O)[CH](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cc(F)cc(N4CCCCC4=O)c3Cl
CACTVS 3.385CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cc(F)cc(N4CCCCC4=O)c3Cl
Name:5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide
ChEMBL: CHEMBL3091502
ZINC: ZINC000098208556
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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