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- ChemComp-2AA: 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ET... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2AA
NameName: 5'-O-{[({[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]oxy}phosphinato)oxy]phosphinato}cyt

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Chemical information

Composition
Formula: C23H31N5O13P2S / Number of atoms: 75 / Formula weight: 679.53 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2AA / Ideal coordinates details: Corina
History
Create componentSep 26, 2005
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / 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=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCOP(=O)(O)OP(=O)(O)OCC4OC(N3C(=O)N=C(N)C=C3)C(O)C4O
CACTVS 3.385CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N
OpenEye OEToolkits 1.7.5CN(C)c1cccc2c1cccc2S(=O)(=O)NCCOP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N
OpenEye OEToolkits 1.7.5CN(C)c1cccc2c1cccc2S(=O)(=O)NCCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O

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InChI

InChI 1.03InChI=1S/C23H31N5O13P2S/c1-27(2)16-7-3-6-15-14(16)5-4-8-18(15)44(36,37)25-10-12-38-42(32,33)41-43(34,35)39-13-17-20(29)21(30)22(40-17)28-11-9-19(24)26-23(28)31/h3-9,11,17,20-22,25,29-30H,10,12-13H2,1-2H3,(H,32,33)(H,34,35)(H2,24,26,31)/t17-,20-,21-,22-/m1/s1

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InChIKey

InChI 1.03OXPWLEWKRGQJQO-BRKWEVRTSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(S)-{[(R)-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
OpenEye OEToolkits 1.5.0[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]ethyl hydrogen phosphate

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PDB entries

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PDB-2gzl:
Structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with a CDP derived fluorescent inhibitor

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