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- ChemComp-TM1: 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosin... -

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Basic information

EntryDatabase: PDB chemical components / ID: TM1
NameName: 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(dihydrogen phosphate)

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Chemical information

Composition
Formula: C16H15N8O13P / Number of atoms: 53 / Formula weight: 558.31 / Formal charge: 0
Others

3ar5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TM1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AR5
History
Create componentJan 7, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01[O-][N+](=O)C5=CC([N+]([O-])=O)C=C([N+]([O-])=O)C15OC4C(O1)C(OC4n2c3ncnc(N)c3nc2)COP(=O)(O)O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[CH](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)C(=C[C@H](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N

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InChI

InChI 1.03InChI=1S/C16H15N8O13P/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(35-15)3-34-38(31,32)33)36-16(37-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-7,11-12,15H,3H2,(H2,17,18,19)(H2,31,32,33)/t6?,7-,11-,12-,15-,16-/m1/s1

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InChIKey

InChI 1.03OHPXFACYTRBVRA-DLHKNTDHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.0[(3aR,4R,6R,6aR)-6-(6-aminopurin-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-4-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 5 items

PDB-3ar5:
Calcium pump crystal structure with bound TNP-AMP and TG

PDB-3ar8:
Calcium pump crystal structure with bound AlF4, TNP-AMP and TG

PDB-3ar9:
Calcium pump crystal structure with bound BeF3, TNP-AMP and TG in the absence of calcium

PDB-3w5a:
Crystal structure of the calcium pump and sarcolipin from rabbit fast twitch skeletal muscle in the E1.Mg2+ state

PDB-3w5b:
Crystal structure of the recombinant SERCA1a (calcium pump of fast twitch skeletal muscle) in the E1.Mg2+ state

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