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- ChemComp-SOP: [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOX... -

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Basic information

EntryDatabase: PDB chemical components / ID: SOP
NameName: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl
Synonyms: S-(2-OXOPROPYL)-COENZYME A

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Chemical information

Composition
Formula: C24H40N7O17P3S / Number of atoms: 92 / Formula weight: 823.597 / Formal charge: 0
Others

2fy5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SOP / Model coordinates PDB-ID: 2FY5
History
Create componentMar 24, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / 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

ACDLabs 10.04O=C(C)CSCCNC(=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 3.341CC(=O)CSCCNC(=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 1.5.0CC(=O)CSCCNC(=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 3.341CC(=O)CSCCNC(=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 1.5.0CC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=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/C24H40N7O17P3S/c1-13(32)9-52-7-6-26-15(33)4-5-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-8-14-18(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 1.03GAMKENBUYYJLCQ-NDZSKPAWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(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-({2-[(2-oxopropyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopropylsulfanyl)ethylamino]propyl]amino]butoxy]phosphoryl] hydrogen phosphate

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PDB entries

Showing all 5 items

PDB-2fy5:
Structures of ligand bound human choline acetyltransferase provide insight into regulation of acetylcholine synthesis

PDB-2wlg:
Crystallographic analysis of the polysialic acid O-acetyltransferase OatWY

PDB-4pzt:
Crystal structure of p300 histone acetyltransferase domain in complex with an inhibitor, Acetonyl-Coenzyme A

PDB-6nbw:
Ternary Complex of Beta/Gamma-Actin with Profilin and AnCoA-NAA80

PDB-9mva:
Mycobacterium abscessus Eis2 in complex with Non-hydrolyzable CoenzymeA

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