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- ChemComp-ADH: 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ADH
NameName: 1-amino-2,3-dihydroxy-5-hydroxymethyl cyclohex-5-ene

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Chemical information

Composition
Formula: C7H13NO3 / Number of atoms: 24 / Formula weight: 159.183 / Formal charge: 0
Others

1kck

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ADH / Model coordinates PDB-ID: 1KCK
History
Create componentNov 30, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04OC1CC(=CC(N)C1O)CO
CACTVS 3.341N[CH]1C=C(CO)C[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1CO)N)O)O

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SMILES CANONICAL

CACTVS 3.341N[C@H]1C=C(CO)C[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@H](C=C1CO)N)O)O

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InChI

InChI 1.03InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1

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InChIKey

InChI 1.03BMZJPVSGERKRHP-ACZMJKKPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
OpenEye OEToolkits 1.5.0(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

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PDB entries

Showing all 4 items

PDB-1a47:
CGTASE FROM THERMOANAEROBACTERIUM THERMOSULFURIGENES EM1 IN COMPLEX WITH A MALTOHEXAOSE INHIBITOR

PDB-1dtu:
BACILLUS CIRCULANS STRAIN 251 CYCLODEXTRIN GLYCOSYLTRANSFERASE: A MUTANT Y89D/S146P COMPLEXED TO AN HEXASACCHARIDE INHIBITOR

PDB-1kck:
Bacillus circulans strain 251 Cyclodextrin glycosyl transferase mutant N193G

PDB-2dij:
COMPLEX OF A Y195F MUTANT CGTASE FROM B. CIRCULANS STRAIN 251 COMPLEXED WITH A MALTONONAOSE INHIBITOR AT PH 9.8 OBTAINED AFTER SOAKING THE CRYSTAL WITH ACARBOSE AND MALTOHEXAOSE

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