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- ChemComp-DL5: Spiro(2,4,6-trinitrobenzene[1,2a]-O2',O3'-methylene-adenosine (be... -

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Basic information

EntryDatabase: PDB chemical components / ID: DL5
NameName: Spiro(2,4,6-trinitrobenzene[1,2a]-O2',O3'-methylene-adenosine (beta,gamma-methylene)triphosphate
Synonyms: TNP-AMPPCP

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Chemical information

Composition
Formula: C17H19N8O18P3 / Number of atoms: 65 / Formula weight: 716.297 / Formal charge: 0
Others

5a3r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DL5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A3R
History
Create componentJun 3, 2015
Other modificationSep 12, 2015
Initial releaseApr 13, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[C](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)OC5(O4)C(=CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[C@H]4O[C]5(O[C@@H]34)C(=C[C@@](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)OC5(O4)C(=CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N

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InChI

InChI 1.03InChI=1S/C17H19N8O18P3/c18-14-11-15(20-4-19-14)22(5-21-11)16-13-12(8(40-16)3-39-46(37,38)43-45(35,36)6-44(32,33)34)41-17(42-13)9(24(28)29)1-7(23(26)27)2-10(17)25(30)31/h1-2,4-5,8,12-13,16H,3,6H2,(H,26,27)(H,35,36)(H,37,38)(H2,18,19,20)(H2,32,33,34)/t8-,12-,13-,16-/m1/s1

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InChIKey

InChI 1.03WOUJMFLAWZHYLK-KWDXPJCYSA-N

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PDB entries

Showing all 2 items

PDB-5a3q:
Crystal structure of the (SR) Calcium ATPase E2-vanadate complex bound to thapsigargin and TNP-AMPPCP

PDB-5a3r:
Crystal structure of the (SR) Calcium ATPase E2.BeF3- complex bound to TNP-AMPPCP

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