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- ChemComp-0RQ: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0RQ
NameName: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(4- ...Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] hydrogen phosphate
Synonyms: dethiaacetyl-coenzyme A

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Chemical information

Composition
Formula: C24H40N7O17P3 / Number of atoms: 91 / Formula weight: 791.532 / Formal charge: 0
Others

4euc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0RQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EUC
History
Create componentMay 6, 2012
Initial releaseOct 5, 2012
Modify synonymsMar 1, 2021
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 12.01O=C(C)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.370CC(=O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CC(=O)CCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CC(=O)CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C24H40N7O17P3/c1-13(32)5-4-7-26-15(33)6-8-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-14-18(47-49(37,38)39)17(34)23(46-14)31-12-30-16-20(25)28-11-29-21(16)31/h11-12,14,17-19,23,34-35H,4-10H2,1-3H3,(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t14-,17-,18-,19+,23-/m1/s1

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InChIKey

InChI 1.03ZYXBXYCDXPIBJY-NDZSKPAWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(4-oxopentyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.7.6[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4euc:
Succinyl-CoA:acetate CoA-transferase (AarCH6-E294A) in complex with dethiaacetyl-CoA

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