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- ChemComp-LSX: [(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]pho... -

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Basic information

EntryDatabase: PDB chemical components / ID: LSX
NameName: [(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]phosphonic acid

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Chemical information

Composition
Formula: C12H18NO6P / Number of atoms: 38 / Formula weight: 303.248 / Formal charge: 0
Others

3vwg
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LSX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VWG
History
Create componentOct 4, 2012
Initial releaseNov 26, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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=P(O)(O)C(c1ccc(OC)cc1)CCC(=O)N(O)C
CACTVS 3.370COc1ccc(cc1)[CH](CCC(=O)N(C)O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CN(C(=O)CCC(c1ccc(cc1)OC)P(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370COc1ccc(cc1)[C@H](CCC(=O)N(C)O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CN(C(=O)CC[C@@H](c1ccc(cc1)OC)P(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C12H18NO6P/c1-13(15)12(14)8-7-11(20(16,17)18)9-3-5-10(19-2)6-4-9/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1

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InChIKey

InChI 1.03VLBYPFQOJHBTHH-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]phosphonic acid
OpenEye OEToolkits 1.7.6[(1S)-1-(4-methoxyphenyl)-4-[methyl(oxidanyl)amino]-4-oxidanylidene-butyl]phosphonic acid

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PDB entries

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PDB-3wqr:
Crystal structure of pfdxr complexed with inhibitor-12

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