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BioLiP

PDB CCD ID: NBS
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N5 O10 P2
InChI: InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
InChIKey: MRHGMAGSDAQUFH-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCc4ccccc4)ncnc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O)OP(=O)(O)O)O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)NCc3ccccc3)C(O)C4O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)n2cnc3c(NCc4ccccc4)ncnc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)O)O)O
Name:N6-BENZYL ADENOSINE-5'-DIPHOSPHATE
ChEMBL: CHEMBL1234640
DrugBank: DB01893
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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