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- ChemComp-7DD: 7-deazaadenosine-5'-diphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: 7DD
NameName: 7-deazaadenosine-5'-diphosphate

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Chemical information

Composition
Formula: C11H16N4O10P2 / Number of atoms: 43 / Formula weight: 426.213 / Formal charge: 0
Others

5ex5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7DD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EX5
History
Create componentDec 7, 2015
Initial releaseJun 15, 2016
External linksUniChem / ChemSpider / Brenda / CompTox / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Nc1ncnc2n(ccc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.4c1cn(c2c1c(ncn2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.4c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C11H16N4O10P2/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(24-11)3-23-27(21,22)25-26(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t6-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.03NCKAOCPROMQFJK-KCGFPETGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5ex5:
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ADP and inorganic phosphate

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