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- ChemComp-PL5: (2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: PL5
NameName: (2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid

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Chemical information

Composition
Formula: C15H22N3O9P / Number of atoms: 50 / Formula weight: 419.324 / Formal charge: 0
Others

3ei8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PL5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EI8
History
Create componentSep 22, 2008
Modify aromatic flagJun 4, 2011
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=C(O)C(N)CCCC(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCC[CH](N)C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCC(C(=O)O)N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C15H22N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5-6,11-12,19H,2-4,7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-6+/t11-,12-/m0/s1

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InChIKey

InChI 1.03VHNMKXLQZMEZSG-NTQSYZAISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid
OpenEye OEToolkits 1.5.0(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]heptanedioic acid

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PDB entries

Showing all 1 items

PDB-3ei8:
Crystal structure of K270N variant of LL-diaminopimelate aminotransferase from Arabidopsis thaliana complexed with LL-DAP: External aldimine form

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