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- ChemComp-N5F: (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: N5F
NameName: (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanedioic acid

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Chemical information

Composition
Formula: C14H21N2O9P / Number of atoms: 47 / Formula weight: 392.298 / Formal charge: 0
Others

3cbf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N5F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CBF
History
Create componentMar 3, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCC(=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCC(=O)O)C(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C14H21N2O9P/c1-8-13(19)10(9(5-15-8)7-25-26(22,23)24)6-16-11(14(20)21)3-2-4-12(17)18/h5,11,16,19H,2-4,6-7H2,1H3,(H,17,18)(H,20,21)(H2,22,23,24)/t11-/m0/s1

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InChIKey

InChI 1.03VAICOQQXLDOKQG-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanedioic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanedioic acid

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PDB entries

Showing all 1 items

PDB-3cbf:
Crystal structure of LysN, alpha-aminoadipate aminotransferase, from Thermus thermophilus HB27

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