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BioLiP

PDB CCD ID: 9E1
Number of entries in BioLiP: 4
Chemical formula: C18 H20 N6 O4 S
InChI: InChI=1S/C18H20N6O4S/c1-11(2)24-10-20-23-17(24)14-5-4-6-16(21-14)22-18(25)13-9-12(29(19,26)27)7-8-15(13)28-3/h4-11H,1-3H3,(H2,19,26,27)(H,21,22,25)
InChIKey: SWXPUZFQTICUQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(ccc2OC)S(=O)(=O)N)n3
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)S(=O)(=O)N
CACTVS 3.385COc1ccc(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O
Name:2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
ChEMBL: CHEMBL4278211
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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