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BioLiP

PDB CCD ID: AQ2
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N3 O4 S2
InChI: InChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)
InChIKey: QBYYCHRRPPTEBG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(=O)NC4CCS(=O)(=O)CC4
ACDLabs 12.01O=S4(=O)CCC(NS(=O)(=O)c3ccc(c2ccnc1nc(cc12)C(C)C)cc3)CC4
CACTVS 3.385CC(C)c1[nH]c2nccc(c3ccc(cc3)[S](=O)(=O)NC4CC[S](=O)(=O)CC4)c2c1
Name:N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
ChEMBL: CHEMBL2164411
ZINC: ZINC000095556783
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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