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BioLiP

PDB CCD ID: G87
Number of entries in BioLiP: 1
Chemical formula: C14 H13 Cl2 N5 O4 S
InChI: InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3
InChIKey: VGHPMIFEKOFHHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2)OC)OC)Cl
ACDLabs 12.01c2(nc1n(c(cc(OC)n1)OC)n2)S(Nc3c(c(C)ccc3Cl)Cl)(=O)=O
CACTVS 3.385COc1cc(OC)n2nc(nc2n1)[S](=O)(=O)Nc3c(Cl)ccc(C)c3Cl
Name:Metosulam;
N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
ChEMBL: CHEMBL2288020
ZINC: ZINC000002382739
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)(download the PDF file).
  • 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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