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- ChemComp-TXA: threonylcarbamoyladenylate -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TXA
NameName: threonylcarbamoyladenylate

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Chemical information

Composition
Formula: C15H21N6O11P / Number of atoms: 54 / Formula weight: 492.335 / Formal charge: 0
Others

4e1b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TXA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E1B
History
Create componentMar 7, 2012
External linksUniChem / ChemSpider / ChEBI / 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 12.01O=C(O)C(NC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C
CACTVS 3.370C[CH](O)[CH](NC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.7.6CC(C(C(=O)O)NC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@H](NC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)O)NC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O

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InChI

InChI 1.03InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1

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InChIKey

InChI 1.03GHLUPQUHEIJRCU-DWVDDHQFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,7S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-hydroxy-7-[(1R)-1-hydroxyethyl]-5-oxo-2,4-dioxa-6-aza-3-phosphaoctan-8-oic acid 3-oxide (non-preferred name)
OpenEye OEToolkits 1.7.6(2S,3R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxycarbonylamino]-3-oxidanyl-butanoic acid

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PDB entries

Showing all 4 items

PDB-4e1b:
Re-refinement of PDB entry 2EQA - SUA5 protein from Sulfolobus tokodaii with bound threonylcarbamoyladenylate

PDB-6nak:
BACTERIAL PROTEIN COMPLEX TM BDE complex

PDB-9dsq:
Thermotoga maritima threonylcarbamoyl adenylate synthase (TsaC2) in complex with products TC-AMP and pyrophosphate

PDB-9dsv:
Thermotoga maritima threonylcarbamoyl adenylate synthase (TsaC2) in complex with N-carboxy-L-threonine, magnesium and ATP

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