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- ChemComp-1AA: 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]PHOSPHINATO}O... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AA
NameName: 5'-O-[({[(2-{[(2-aminophenyl)carbonyl]oxy}ethyl)oxy]phosphinato}oxy)phosphinato]cytidine

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Chemical information

Composition
Formula: C18H24N4O13P2 / Number of atoms: 61 / Formula weight: 566.35 / Formal charge: 0
Others

2amt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1AA / Model coordinates PDB-ID: 2AMT
History
Create componentSep 26, 2005
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 10.04O=P(O)(OCCOC(=O)c1ccccc1N)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OCCOC(=O)c3ccccc3N)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)OCCOP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OCCOC(=O)c3ccccc3N)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)OCCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C18H24N4O13P2/c19-11-4-2-1-3-10(11)17(25)31-7-8-32-36(27,28)35-37(29,30)33-9-12-14(23)15(24)16(34-12)22-6-5-13(20)21-18(22)26/h1-6,12,14-16,23-24H,7-9,19H2,(H,27,28)(H,29,30)(H2,20,21,26)/t12-,14-,15-,16-/m1/s1

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InChIKey

InChI 1.03PGXVRIOOHRVKLC-DTZQCDIJSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(S)-{[(R)-(2-{[(2-aminophenyl)carbonyl]oxy}ethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
OpenEye OEToolkits 1.5.02-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyethyl 2-aminobenzoate

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PDB entries

Showing all 1 items

PDB-2amt:
Structure of 2C-Methyl-D-Erythritol 2,4-Clycodiphosphate Synthase complexed with a CDP derived fluorescent inhibitor

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