SEQ2FUN

BioLiP

PDB CCD ID: TUH
Number of entries in BioLiP: 5
Chemical formula: C20 H20 N4 O3
InChI: InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
InChIKey: RVAQIUULWULRNW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccc4c(c3)ccn4C
ACDLabs 12.01O=C1N(C(=NN1)c2c(O)cc(O)c(c2)C(C)C)c4cc3ccn(c3cc4)C
CACTVS 3.370CC(C)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccc4n(C)ccc4c3
Name:5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one;
Ganetespib
ChEMBL: CHEMBL2103879
DrugBank: DB12047
ZINC: ZINC000043130413
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).