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- ChemComp-LC5: [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(naphthalen-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: LC5
NameName: [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(naphthalen-1-yl)pentyl]phosphonic acid

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Chemical information

Composition
Formula: C18H24NO5P / Number of atoms: 49 / Formula weight: 365.361 / Formal charge: 0
Others

5jaz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LC5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JAZ
History
Create componentApr 13, 2016
Initial releaseAug 23, 2016
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(CC(CP(O)(O)=O)CCCc2c1ccccc1ccc2)N(O)C
CACTVS 3.385CN(O)C(=O)C[CH](CCCc1cccc2ccccc12)C[P](O)(O)=O
OpenEye OEToolkits 2.0.4CN(C(=O)CC(CCCc1cccc2c1cccc2)CP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CN(O)C(=O)C[C@@H](CCCc1cccc2ccccc12)C[P](O)(O)=O
OpenEye OEToolkits 2.0.4CN(C(=O)C[C@@H](CCCc1cccc2c1cccc2)CP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C18H24NO5P/c1-19(21)18(20)12-14(13-25(22,23)24)6-4-8-16-10-5-9-15-7-2-3-11-17(15)16/h2-3,5,7,9-11,14,21H,4,6,8,12-13H2,1H3,(H2,22,23,24)/t14-/m1/s1

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InChIKey

InChI 1.03HUBGFLNAUJJVOG-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(naphthalen-1-yl)pentyl]phosphonic acid
OpenEye OEToolkits 2.0.4[(2~{R})-2-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]-5-naphthalen-1-yl-pentyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-5jaz:
Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC51 and manganese

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