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- ChemComp-TGT: TAGETITOXIN -

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Basic information

EntryDatabase: PDB chemical components / ID: TGT
NameName: tagetitoxin
Synonyms: (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYDROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE-1-CARBOXY
Commenttoxin*YM

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Chemical information

Composition
Formula: C11H17N2O11PS / Number of atoms: 43 / Formula weight: 416.298 / Formal charge: 0
Others

2be5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TGT / Model coordinates PDB-ID: 2BE5
History
Create componentNov 1, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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(N)C1(O)SCC2(OC1C(OC(=O)C)C(N)C2OP(=O)(O)O)C(=O)O
CACTVS 3.341CC(=O)O[CH]1[CH](N)[CH](O[P](O)(O)=O)[C]2(CS[C](O)([CH]1O2)C(N)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)OC1C(C(C2(CSC(C1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N

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SMILES CANONICAL

CACTVS 3.341CC(=O)O[C@@H]1[C@H](N)[C@@H](O[P](O)(O)=O)[C@]2(CS[C@](O)([C@@H]1O2)C(N)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@@H]1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N

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InChI

InChI 1.03InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1

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InChIKey

InChI 1.03UVAAUIDYGIWLMB-HGNFPZBQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,4R,5R,6R,7S,8R)-6-(acetyloxy)-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.5.0(1R,2R,5R,6R,7S,8R)-8-acetyloxy-7-amino-2-aminocarbonyl-2-hydroxy-6-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2be5:
Crystal structure of the T. Thermophilus RNA polymerase holoenzyme in complex with inhibitor tagetitoxin

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