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- ChemComp-A8P: 8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol -

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Basic information

EntryDatabase: PDB chemical components / ID: A8P
NameName: 8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol

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Chemical information

Composition
Formula: C23H42N7O12P2 / Number of atoms: 86 / Formula weight: 670.567 / Formal charge: 1
Others

4a1i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A8P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A1I
History
Create componentJul 10, 2012
Modify formulaJul 11, 2012
Other modificationJul 11, 2012
Other modificationAug 6, 2012
Modify formulaAug 6, 2012
Modify chargeAug 6, 2012
Modify formal chargeAug 6, 2012
Initial releaseDec 14, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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

ACDLabs 12.01O=P(OCC1[NH2+]CC(O)C1O)(O)OP(=O)(O)OCC4OC(n3c(nc2c(ncnc23)N)NCCCCCCCC)C(O)C4O
CACTVS 3.385CCCCCCCCNc1nc2c(N)ncnc2n1[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4[NH2+]C[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2CCCCCCCCNc1nc2c(ncnc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C[NH2+]4)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4[NH2+]C[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2CCCCCCCCNc1nc2c(ncnc2n1[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[NH2+]4)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C23H41N7O12P2/c1-2-3-4-5-6-7-8-25-23-29-16-20(24)27-12-28-21(16)30(23)22-19(34)18(33)15(41-22)11-40-44(37,38)42-43(35,36)39-10-13-17(32)14(31)9-26-13/h12-15,17-19,22,26,31-34H,2-11H2,1H3,(H,25,29)(H,35,36)(H,37,38)(H2,24,27,28)/p+1/t13-,14+,15-,17-,18-,19-,22-/m1/s1

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InChIKey

InChI 1.03HQJQCBXMIIQUTE-WBZRXDBSSA-O

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(S)-{[(R)-{[(2R,3R,4S)-3,4-dihydroxypyrrolidinium-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-8-(octylamino)adenosine
OpenEye OEToolkits 1.9.2[[(2R,3S,4R,5R)-5-[6-azanyl-8-(octylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S)-3,4-bis(oxidanyl)pyrrolidin-1-ium-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4b1i:
Structure of human PARG catalytic domain in complex with OA-ADP-HPD

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