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- ChemComp-76U: (4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 76U
NameName: (4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid

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Chemical information

Composition
Formula: C13H20FN2O7P / Number of atoms: 44 / Formula weight: 366.279 / Formal charge: 0
Others

5t4k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T4K
History
Create componentSep 8, 2016
Initial releaseMar 29, 2017
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 12.01c1(c(c(c(C)nc1)O)CNC(CF)CCC(O)=O)COP(O)(O)=O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CF)CCC(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)O)CF)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CF)CCC(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)CF)O

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InChI

InChI 1.03InChI=1S/C13H20FN2O7P/c1-8-13(19)11(6-16-10(4-14)2-3-12(17)18)9(5-15-8)7-23-24(20,21)22/h5,10,16,19H,2-4,6-7H2,1H3,(H,17,18)(H2,20,21,22)/t10-/m0/s1

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InChIKey

InChI 1.03QWMIOBWBDTXOII-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
OpenEye OEToolkits 2.0.6(4~{S})-5-fluoranyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-5t4k:
PLP and GABA Trigger GabR-Mediated Transcription Regulation in Bacillus subsidies via External Aldimine Formation

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