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- ChemComp-AQ3: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQ3
NameName: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine

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Chemical information

Composition
Formula: C17H22N3O8P / Number of atoms: 51 / Formula weight: 427.346 / Formal charge: 0
Others

4kkx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KKX
History
Create componentMay 20, 2013
Initial releaseJan 1, 2014
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 12.01O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CNc2ccccc2O)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CNc2ccccc2O)C(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C17H22N3O8P/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/h2-6,14,19-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/t14-/m1/s1

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InChIKey

InChI 1.03SQQFVNZWYFZVSY-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine
OpenEye OEToolkits 1.7.6(2R)-3-[(2-hydroxyphenyl)amino]-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid

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PDB entries

Showing all 1 items

PDB-4kkx:
Crystal structure of Tryptophan Synthase from Salmonella typhimurium with 2-aminophenol quinonoid in the beta site and the F6 inhibitor in the alpha site

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