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- ChemComp-W81: (5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: W81
NameName: (5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate

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Chemical information

Composition
Formula: C9H13NO3 / Number of atoms: 26 / Formula weight: 183.204 / Formal charge: 0
Others

5iwe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W81 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IWE
History
Create componentMar 24, 2016
Initial releaseMar 29, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01C(OC1C=CC=C(C(=O)[O-])C1[NH3+])C
CACTVS 3.385CCO[CH]1C=CC=C([CH]1[NH3+])C([O-])=O
OpenEye OEToolkits 1.7.6CCOC1C=CC=C(C1[NH3+])C(=O)[O-]

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SMILES CANONICAL

CACTVS 3.385CCO[C@@H]1C=CC=C([C@H]1[NH3+])C([O-])=O
OpenEye OEToolkits 1.7.6CCO[C@@H]1C=CC=C([C@H]1[NH3+])C(=O)[O-]

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InChI

InChI 1.03InChI=1S/C9H13NO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,7-8H,2,10H2,1H3,(H,11,12)/t7-,8-/m1/s1

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InChIKey

InChI 1.03UOFNVIJXMFQHDJ-HTQZYQBOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate
OpenEye OEToolkits 1.7.6(5R,6R)-6-azaniumyl-5-ethoxy-cyclohexa-1,3-diene-1-carboxylate

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PDB entries

Showing all 1 items

PDB-5iwe:
E45Q mutant of phenazine biosynthesis protein PhzF in complex with (5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate

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