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- ChemComp-VE4: 4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: VE4
NameName: 4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

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Chemical information

Composition
Formula: C19H20N3O9P / Number of atoms: 52 / Formula weight: 465.351 / Formal charge: 0
Others

6xt0

Type: non-polymer / PDB classification: HETAIN / Three letter code: VE4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XT0
History
Create componentJul 31, 2020
Modify chargeOct 5, 2020
Initial releaseFeb 3, 2021
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 12.01C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O
CACTVS 3.385Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]
OpenEye OEToolkits 2.0.7Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2(c3ccccc3NC2=O)O)C(=O)O)[O-]

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SMILES CANONICAL

CACTVS 3.385Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]
OpenEye OEToolkits 2.0.7Cc1c(c(c(c[nH+]1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@]2(c3ccccc3NC2=O)O)C(=O)O)[O-]

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InChI

InChI 1.03InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1

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InChIKey

InChI 1.03KVWUPOTUZSGNFK-JWWNMXMMSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
OpenEye OEToolkits 2.0.72-methyl-4-[(~{E})-[1-oxidanyl-1-oxidanylidene-3-[(3~{R})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propan-2-yl]azaniumylidenemethyl]-5-(phosphonooxymethyl)pyridin-1-ium-3-olate

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PDB entries

Showing all 1 items

PDB-6xt0:
Salmonella typhimurium tryptophan synthase complexed with dioxindolyl-L-alanine and D-glycerol-3-phosphate

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