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BioLiP

PDB CCD ID: XQW
Number of entries in BioLiP: 1
Chemical formula: C23 H26 F3 N7 O5 S2
InChI: InChI=1S/C23H26F3N7O5S2/c1-16-28-30-33(29-16)15-18-14-19(23(24,25)26)4-2-17(18)3-9-22(34)31-10-12-32(13-11-31)40(37,38)21-7-5-20(6-8-21)39(27,35)36/h2,4-8,14H,3,9-13,15H2,1H3,(H2,27,35,36)
InChIKey: MYBWJHNUYIIVMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1
ACDLabs 12.01NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)S(=O)(=O)N)C(F)(F)F
Name:4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-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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