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BioLiP

PDB CCD ID: XTO
Number of entries in BioLiP: 1
Chemical formula: C24 H26 F4 N6 O5 S2
InChI: InChI=1S/C24H26F4N6O5S2/c1-15-30-32-34(31-15)14-17-12-18(24(26,27)28)4-2-16(17)3-7-23(35)33-10-8-19(9-11-33)40(36,37)22-6-5-20(13-21(22)25)41(29,38)39/h2,4-6,12-13,19H,3,7-11,14H2,1H3,(H2,29,38,39)
InChIKey: STNNVRLDLJCTHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)[S](=O)(=O)c4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)S(=O)(=O)c4ccc(cc4F)S(=O)(=O)N)C(F)(F)F
ACDLabs 12.01NS(=O)(=O)c1ccc(c(F)c1)S(=O)(=O)C1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
Name:3-fluoro-4-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidine-4-sulfonyl]benzene-1-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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