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BioLiP

PDB CCD ID: D1H
Number of entries in BioLiP: 2
Chemical formula: C16 H18 N8 O4
InChI: InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
InChIKey: DHOOHIKQTUGDOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)N(C(=O)N2C)CCN3C(=O)c4c(ncn4C)N(C3=O)C
CACTVS 3.341Cn1cnc2N(C)C(=O)N(CCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12
ACDLabs 10.04O=C2c1n(cnc1N(C(=O)N2CCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C
Name:1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE);
1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE
ChEMBL: CHEMBL1232048
ZINC: ZINC000001090002
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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