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- ChemComp-1D0: (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1D0
NameName: (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid

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Chemical information

Composition
Formula: C17H20N3O8P / Number of atoms: 49 / Formula weight: 425.33 / Formal charge: 0
Others

4hpj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1D0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HPJ
History
Create componentDec 10, 2012
Initial releaseDec 25, 2013
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 12.01O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(CNc2ccccc2O)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CNc2ccccc2O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(CNc2ccccc2O)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CNc2ccccc2O)/C(=O)O)O

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InChI

InChI 1.03InChI=1S/C17H20N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,20-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/b19-14+

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InChIKey

InChI 1.03MKNJFLJOSVXALN-XMHGGMMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid
OpenEye OEToolkits 1.7.6(2E)-3-[(2-hydroxyphenyl)amino]-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid

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PDB entries

Showing all 6 items

PDB-4hpj:
Crystal structure of Tryptophan Synthase at 1.45 A resolution in complex with 2-aminophenol quinonoid in the beta site and the F9 inhibitor in the alpha site

PDB-6duc:
Crystal structure of mutant beta-K167T tryptophan synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid (1D0) at the beta-site

PDB-6o1h:
Tryptophan synthase Q114A mutant in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid at the enzyme beta site

PDB-6vfd:
Tryptophan synthase mutant Q114A in complex with cesium ion at the metal coordination site and 2-aminophenol quinonoid at the enzyme beta site

PDB-6xe3:
Salmonella typhimurium Tryptophan Synthase beta-S377A mutant in complex with inhibitor F9 at the enzyme alpha-site, cesium ion at the metal coordination site and carbanion III E(C3) at the enzyme beta-site.

PDB-7kbn:
1.60 Angstrom resolution crystal structure of the beta-Q114A mutant of Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid at the enzyme beta site

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