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- ChemComp-OY3: (4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}me... -

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Basic information

EntryDatabase: PDB chemical components / ID: OY3
NameName: (4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate

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Chemical information

Composition
Formula: C17H18BrN2O7P / Number of atoms: 46 / Formula weight: 473.212 / Formal charge: 0
Others

7tdl

Type: non-polymer / PDB classification: HETAIN / Three letter code: OY3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TDL
History
Create componentMay 19, 2022
Initial releaseJun 1, 2022
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(\Cc1cccc(Br)c1)=[NH+]\C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
CACTVS 3.385CC1=C([O-])C(=C[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC1=C(C(=C[NH+]=C(Cc2cccc(c2)Br)C(=O)O)C(=CN1)COP(=O)(O)O)[O-]

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SMILES CANONICAL

CACTVS 3.385CC1=C([O-])\C(=C/[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC1=C(/C(=C\[NH+]=C(/Cc2cccc(c2)Br)\C(=O)O)/C(=CN1)COP(=O)(O)O)[O-]

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InChI

InChI 1.03InChI=1S/C17H18BrN2O7P/c1-10-16(21)14(12(7-19-10)9-27-28(24,25)26)8-20-15(17(22)23)6-11-3-2-4-13(18)5-11/h2-5,7-8,19,21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b14-8-,20-15+

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InChIKey

InChI 1.03QODYJTOPURJJAH-MTTBYZIPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
OpenEye OEToolkits 2.0.7(4~{Z})-4-[[3-(3-bromophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-ylidene]azaniumylmethylidene]-2-methyl-5-(phosphonooxymethyl)-1~{H}-pyridin-3-olate

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PDB entries

Showing all 1 items

PDB-7tdl:
M379A mutant tyrosine phenol-lyase complexed with 3-bromo-DL-phenylalanine

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