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BioLiP

PDB CCD ID: 6GW
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N4 O4 S
InChI: InChI=1S/C22H20N4O4S/c1-13-6-3-4-8-17(13)26-20(23-24-22(26)30)15-10-16(19(28)11-18(15)27)21(29)25(2)12-14-7-5-9-31-14/h3-11,27-28H,12H2,1-2H3,(H,24,30)
InChIKey: VAHNSEIURMSJCK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(Cc1sccc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4C
OpenEye OEToolkits 2.0.4Cc1ccccc1N2C(=NNC2=O)c3cc(c(cc3O)O)C(=O)N(C)Cc4cccs4
ACDLabs 12.01c1c(c(C)ccc1)N2C(=NNC2=O)c3c(cc(c(c3)C(N(Cc4cccs4)C)=O)O)O
Name:2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide
ChEMBL: CHEMBL3907641
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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