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- ChemComp-DHS: 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE -

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Basic information

EntryDatabase: PDB chemical components / ID: DHS
NameName: 3-amino-4,5-dihydroxy-cyclohex-1-enecarboxylate

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Chemical information

Composition
Formula: C7H10NO4 / Number of atoms: 22 / Formula weight: 172.159 / Formal charge: -1
Others

1qfe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DHS / Model coordinates PDB-ID: 1QFE
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04[O-]C(=O)C1=CC(N)C(O)C(O)C1
CACTVS 3.341N[CH]1C=C(C[CH](O)[CH]1O)C([O-])=O
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)[O-])N)O)O

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SMILES CANONICAL

CACTVS 3.341N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C(C=C1C(=O)[O-])N)O)O

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InChI

InChI 1.03InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1

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InChIKey

InChI 1.03WPZSUTUAATWRPU-KVQBGUIXSA-M

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SYSTEMATIC NAME

ACDLabs 10.04(3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate
OpenEye OEToolkits 1.5.0(4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylate

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PDB entries

Showing all 3 items

PDB-1l9w:
CRYSTAL STRUCTURE OF 3-DEHYDROQUINASE FROM SALMONELLA TYPHI COMPLEXED WITH REACTION PRODUCT

PDB-1qfe:
THE STRUCTURE OF TYPE I 3-DEHYDROQUINATE DEHYDRATASE FROM SALMONELLA TYPHI

PDB-3js3:
Crystal structure of type I 3-dehydroquinate dehydratase (aroD) from Clostridium difficile with covalent reaction intermediate

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