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BioLiP

PDB CCD ID: A1AUE
Number of entries in BioLiP: 1
Chemical formula: C14 H16 Cl N5 O5 S
InChI: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
InChIKey: XOPFESVZMSQIKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)nc(OC)n1
OpenEye OEToolkits 2.0.7Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2OCCCl
CACTVS 3.385COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCl)n1
Name:2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]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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