SEQ2FUN

BioLiP

PDB CCD ID: D05
Number of entries in BioLiP: 1
Chemical formula: C20 H15 Cl3 N4 O3
InChI: InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
InChIKey: OPRAIFVPXXVXDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCc1nn(c2N=C(Cc3ccc(O)c(O)c3)NC(=O)c12)c4c(Cl)cc(Cl)cc4Cl
ACDLabs 10.04Clc1cc(Cl)cc(Cl)c1n4nc(c2c4N=C(NC2=O)Cc3ccc(O)c(O)c3)CC
OpenEye OEToolkits 1.5.0CCc1c2c(n(n1)c3c(cc(cc3Cl)Cl)Cl)N=C(NC2=O)Cc4ccc(c(c4)O)O
Name:6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE;
DIN-232305
ChEMBL: CHEMBL425181
DrugBank: DB07606
ZINC: ZINC000013585203
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).