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- ChemComp-LJS: (2E,3Z)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: LJS
NameName: (2E,3Z)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-5-phosphonopent-3-enoic acid

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Chemical information

Composition
Formula: C13H18N2O10P2 / Number of atoms: 45 / Formula weight: 424.237 / Formal charge: 0
Others

6nmx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LJS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NMX
History
Create componentFeb 25, 2019
Initial releaseMar 13, 2019
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 12.01N1C(C)=C(O)C(C(=C1)COP(O)(=O)O)=[C@H]\N=C(\C(O)=O)[C@H]=[C@H]CP(O)(=O)O
CACTVS 3.385CC1=C(O)C(=CN=C(C=CC[P](O)(O)=O)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC1=C(C(=CN=C(C=CCP(=O)(O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CC1=C(O)\C(=C/N=C(\C=C/C[P](O)(O)=O)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC1=C(/C(=C\N=C(/C=C\CP(=O)(O)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5-6,14,16H,4,7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2-,10-6-,15-11+

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InChIKey

InChI 1.03XGSUDZJIHIXLDE-NTUDHWJFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,3Z)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-5-phosphonopent-3-enoic acid
OpenEye OEToolkits 2.0.7(~{Z},2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-5-phosphono-pent-3-enoic acid

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PDB entries

Showing all 1 items

PDB-6nmx:
Threonine synthase from Bacillus subtilis ATCC 6633 with PLP and APPA

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