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- ChemComp-YCD: (4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonoo... -

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Basic information

EntryDatabase: PDB chemical components / ID: YCD
NameName: (4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid

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Chemical information

Composition
Formula: C16H18FN2O7P / Number of atoms: 45 / Formula weight: 400.295 / Formal charge: 0
Others

7lom

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LOM
History
Create componentFeb 17, 2021
Modify value orderAug 18, 2021
Initial releaseAug 25, 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 12.01Oc1c(CNc2cc(ccc2CF)C(=O)O)c(cnc1C)COP(=O)(O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(ccc2CF)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(ccc2CF)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C16H18FN2O7P/c1-9-15(20)13(12(6-18-9)8-26-27(23,24)25)7-19-14-4-10(16(21)22)2-3-11(14)5-17/h2-4,6,19-20H,5,7-8H2,1H3,(H,21,22)(H2,23,24,25)

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InChIKey

InChI 1.03MGRVCHMHEIIJND-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(fluoromethyl)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid
OpenEye OEToolkits 2.0.74-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-7lom:
Ornithine Aminotransferase (OAT) soaked with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclohexene-1-carboxylic acid

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