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- ChemComp-A4S: (2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydroge... -

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Basic information

EntryDatabase: PDB chemical components / ID: A4S
NameName: (2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate
Synonyms: anilinogeranyl diphosphate

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Chemical information

Composition
Formula: C16H25NO7P2 / Number of atoms: 51 / Formula weight: 405.32 / Formal charge: 0
Others

4rnq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A4S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RNQ
History
Create componentNov 4, 2014
Initial releaseMay 6, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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=P(O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(/CNc1ccccc1)C
CACTVS 3.385CC(CCC=C(C)CNc1ccccc1)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc1ccccc1

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SMILES CANONICAL

CACTVS 3.385CC(\CC\C=C(C)\CNc1ccccc1)=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6C/C(=C\COP(=O)(O)OP(=O)(O)O)/CCC=C(C)CNc1ccccc1

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InChI

InChI 1.03InChI=1S/C16H25NO7P2/c1-14(11-12-23-26(21,22)24-25(18,19)20)7-6-8-15(2)13-17-16-9-4-3-5-10-16/h3-5,8-11,17H,6-7,12-13H2,1-2H3,(H,21,22)(H2,18,19,20)/b14-11+,15-8+

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InChIKey

InChI 1.03HODAIPJPJAZJEY-GGQZXFEVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6[(2E)-3,7-dimethyl-8-phenylazanyl-octa-2,6-dienyl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4rnq:
Crystal structure of tobacco 5-epi-aristolochene synthase (TEAS) with anilinogeranyl diphosphate (AGPP) and geraniline

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