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OI6 : Summary
Code ![](/pdbe/static/images/help.png)
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OI6
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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8-bromoadenosine 5'-diphosphoribose
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Synonyms ![](/pdbe/static/images/help.png)
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[[(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
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C15 H22 Br N5 O14 P2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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638.212 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n([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 |
SMILES
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OpenEye OEToolkits |
3.1.0.0 |
c1nc(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 |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n([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 |
Canonical SMILES
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OpenEye OEToolkits |
3.1.0.0 |
c1nc(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 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DPZGAPGUTMHLAW-AIKIOGRUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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59 (37 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-09-07
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Last modified at ![](/pdbe/static/images/help.png)
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2024-03-15
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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