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BioLiP

PDB CCD ID: OI6
Number of entries in BioLiP: 2
Chemical formula: C15 H22 Br N5 O14 P2
InChI: InChI=1S/C15H22BrN5O14P2/c16-15-20-6-11(17)18-3-19-12(6)21(15)13-9(24)7(22)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(23)10(25)14(26)34-5/h3-5,7-10,13-14,22-26H,1-2H2,(H,27,28)(H,29,30)(H2,17,18,19)/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1
InChIKey: DPZGAPGUTMHLAW-AIKIOGRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)c(Br)nc12
OpenEye OEToolkits 3.1.0.0c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
OpenEye OEToolkits 3.1.0.0c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(Br)nc12
Name:8-bromoadenosine 5'-diphosphoribose;
[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate;
[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate;
8Br-ADPR
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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