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- ChemComp-HSA: PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: HSA
NameName: phosphoric acid mono-[2-amino-3-(3H-imidazol-4-yl)-propyl]ester

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Chemical information

Composition
Formula: C6H12N3O4P / Number of atoms: 26 / Formula weight: 221.151 / Formal charge: 0
Others

1gex

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HSA / Model coordinates PDB-ID: 1GEX
History
Create componentDec 11, 2000
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 10.04O=P(O)(O)OCC(N)Cc1ncnc1
CACTVS 3.341N[CH](CO[P](O)(O)=O)Cc1c[nH]cn1
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)CC(COP(=O)(O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@H](CO[P](O)(O)=O)Cc1c[nH]cn1
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)CC(COP(=O)(O)O)N

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InChI

InChI 1.03InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1

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InChIKey

InChI 1.03CWNDERHTHMWBSI-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-amino-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[2-amino-3-(1H-imidazol-4-yl)propyl] dihydrogen phosphate

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PDB entries

Showing all 5 items

PDB-1fg3:
CRYSTAL STRUCTURE OF L-HISTIDINOL PHOSPHATE AMINOTRANSFERASE COMPLEXED WITH L-HISTIDINOL

PDB-1gex:
CRYSTAL STRUCTURE OF HISTIDINOL-PHOSPHATE AMINOTRANSFERASE COMPLEXED WITH HISTIDINOL-PHOSPHATE

PDB-1uu1:
Complex of Histidinol-phosphate aminotransferase (HisC) from Thermotoga maritima (Apo-form)

PDB-5eq9:
Crystal structure of Medicago truncatula Histidinol-Phosphate Phosphatase (MtHPP) in complex with L-histidinol phosphate and Mg2+

PDB-5yht:
Crystal structure of a phosphatase from Mycobacterium tuberculosis in complex with its substrate

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