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- ChemComp-QLI: (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: QLI
NameName: (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid
Synonyms: 2-amino-2-deoxy-isochorismic acid

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Chemical information

Composition
Formula: C10H11NO5 / Number of atoms: 27 / Formula weight: 225.198 / Formal charge: 0
Others

3r77

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QLI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R77
History
Create componentMar 23, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / Nikkaji / PubChem / SureChEMBL / 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)C1=CC=CC(O/C(C(=O)O)=C)C1N
CACTVS 3.370N[CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O
OpenEye OEToolkits 1.7.0C=C(C(=O)O)OC1C=CC=C(C1N)C(=O)O

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SMILES CANONICAL

CACTVS 3.370N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O
OpenEye OEToolkits 1.7.0C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1N)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1

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InChIKey

InChI 1.03OKLGKGPAZUNROU-YUMQZZPRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid
OpenEye OEToolkits 1.7.0(5S,6S)-6-azanyl-5-(3-hydroxy-3-oxo-prop-1-en-2-yl)oxy-cyclohexa-1,3-diene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3r77:
Crystal structure of the D38A mutant of isochorismatase PhzD from Pseudomonas fluorescens 2-79 in complex with 2-amino-2-desoxyisochorismate ADIC

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