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- ChemComp-AHX: SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: AHX
NameName: seryl-hydroxamate-adenosine monophosphate

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Chemical information

Composition
Formula: C13H20N7O9P / Number of atoms: 50 / Formula weight: 449.313 / Formal charge: 0
Others

1ses

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AHX / Model coordinates PDB-ID: 1SES
History
Create componentJul 8, 1999
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)(ONC(=O)C(N)CO)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341N[CH](CO)C(=O)NO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)ONC(=O)C(CO)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CO)C(=O)NO[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)ONC(=O)[C@H](CO)N)O)O)N

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InChI

InChI 1.03InChI=1S/C13H20N7O9P/c14-5(1-21)12(24)19-29-30(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H,25,26)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

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InChIKey

InChI 1.03WBBUFKBXWUDMQG-YTMOPEAISA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-{(S)-hydroxy[(L-serylamino)oxy]phosphoryl}adenosine
OpenEye OEToolkits 1.5.0[[(2S)-2-amino-3-hydroxy-propanoyl]amino] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1ses:
CRYSTAL STRUCTURES AT 2.5 ANGSTROMS RESOLUTION OF SERYL-TRNA SYNTHETASE COMPLEXED WITH TWO DIFFERENT ANALOGUES OF SERYL-ADENYLATE

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