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BioLiP

PDB CCD ID: XVW
Number of entries in BioLiP: 1
Chemical formula: C23 H25 F4 N7 O3 S2
InChI: InChI=1S/C23H25F4N7O3S2/c1-14-30-32-34(31-14)13-16-10-17(23(25,26)27)4-2-15(16)3-5-21(35)33-8-6-18(7-9-33)38-22-20(24)11-19(12-29-22)39(28,36)37/h2,4,10-12,18H,3,5-9,13H2,1H3,(H2,28,36,37)
InChIKey: YMDDSFMLTGLUOI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ncc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1
ACDLabs 12.01NS(=O)(=O)c1cc(F)c(nc1)SC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4c(cc(cn4)S(=O)(=O)N)F)C(F)(F)F
Name:5-fluoro-6-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}pyridine-3-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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