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- ChemComp-FEJ: (2S,3S)-3-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: FEJ
NameName: (2S,3S)-3-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-methylpentanoic
Synonyms: (2S,3S)-isopropylserine

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Chemical information

Composition
Formula: C14H21N2O8P / Number of atoms: 46 / Formula weight: 376.299 / Formal charge: 0
Others

6cut

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FEJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CUT
History
Create componentMar 27, 2018
Initial releaseSep 26, 2018
Modify synonymsJun 5, 2020
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 12.01OP(O)(=O)OCc1cnc(c(c1[C@H]=NC(C(C(C)C)O)C(O)=O)O)C
CACTVS 3.385CC(C)[CH](O)[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(C(C)C)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](O)[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]([C@H](C(C)C)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C14H21N2O8P/c1-7(2)12(17)11(14(19)20)16-5-10-9(6-24-25(21,22)23)4-15-8(3)13(10)18/h4-5,7,11-12,17-18H,6H2,1-3H3,(H,19,20)(H2,21,22,23)/b16-5+/t11-,12-/m0/s1

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InChIKey

InChI 1.03VDGFQULJGQPRGZ-BGTSGQOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S)-3-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-methylpentanoic acid (non-preferred name)
OpenEye OEToolkits 2.0.6(2~{S},3~{S})-4-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-6cut:
Engineered Holo TrpB from Pyrococcus furiosus, PfTrpB7E6 with (2S,3S)-isopropylserine bound as the external aldimine

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