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BioLiP

PDB CCD ID: D9H
Number of entries in BioLiP: 1
Chemical formula: C11 H13 Cl N6 O3 S
InChI: InChI=1S/C11H13ClN6O3S/c12-9-16-10(14-5-6-19)18-11(17-9)15-7-1-3-8(4-2-7)22(13,20)21/h1-4,19H,5-6H2,(H2,13,20,21)(H2,14,15,16,17,18)
InChIKey: QZIFPRRIFLBFHT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1
ACDLabs 12.01Clc1nc(nc(n1)NCCO)Nc2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 1.7.0c1cc(ccc1Nc2nc(nc(n2)Cl)NCCO)S(=O)(=O)N
Name:4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide
ChEMBL: CHEMBL1738787
ZINC: ZINC000066165956
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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