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BioLiP

PDB CCD ID: CT5
Number of entries in BioLiP: 3
Chemical formula: C20 H20 N2 O4
InChI: InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
InChIKey: OWPMENVYXDJDOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4
CACTVS 3.341CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3
ACDLabs 10.04O1c2c(OCC1)cc(cc2)c4c(c3cc(c(O)cc3O)CC)nnc4C
Name:4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
ChEMBL: CHEMBL399530
DrugBank: DB07594
ZINC: ZINC000008536348
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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