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- ChemComp-52L: DAHP Oxime -

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Basic information

EntryDatabase: PDB chemical components / ID: 52L
NameName: dahp Oxime
Synonyms: (2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid

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Chemical information

Composition
Formula: C7H14NO10P / Number of atoms: 33 / Formula weight: 303.161 / Formal charge: 0
Others

5cks

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 52L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CKS
History
Create componentJul 16, 2015
Initial releaseAug 10, 2016
Modify synonymsJun 5, 2020
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 12.01N(/O)=C(\C(O)=O)CC(C(O)C(COP(O)(O)=O)O)O
CACTVS 3.385ON=C(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2C(C(C(C(COP(=O)(O)O)O)O)O)C(=NO)C(=O)O

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SMILES CANONICAL

CACTVS 3.385O/N=C(C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)/C(O)=O
OpenEye OEToolkits 1.9.2C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)/C(=N\O)/C(=O)O

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InChI

InChI 1.03InChI=1S/C7H14NO10P/c9-4(1-3(8-14)7(12)13)6(11)5(10)2-18-19(15,16)17/h4-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/b8-3+/t4-,5-,6+/m1/s1

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InChIKey

InChI 1.03KFGHSGKOOHKNEU-WVMCLEPLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid
OpenEye OEToolkits 1.9.2(2E,4R,5S,6R)-2-hydroxyimino-4,5,6-tris(oxidanyl)-7-phosphonooxy-heptanoic acid

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PDB entries

Showing all 4 items

PDB-5cks:
DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase in complex with DAHP Oxime.

PDB-8e0s:
DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase complexed with DAHP Oxime in unbound:(bound)2:unbound conformations

PDB-8e0t:
DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase complexed with DAHP Oxime in unbound:(bound)2:other conformations

PDB-8e0y:
DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase complexed with DAHP oxime, Pr(III), and Pi in unbound:(bound)2:other Conformations

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