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BioLiP

PDB CCD ID: DW0
Number of entries in BioLiP: 15
Chemical formula: C17 H20 N8 O4
InChI: InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
InChIKey: KEPIKAFUZRKZMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c(ncn4C)N(C3=O)C
CACTVS 3.370Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12
ACDLabs 12.01O=C2c1n(cnc1N(C(=O)N2CCCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C
Name:1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE);
BISDIONIN C;
1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DION E
ChEMBL: CHEMBL1738791
ZINC: ZINC000009975012
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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