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- ChemComp-YL3: ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)pho... -

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Basic information

EntryDatabase: PDB chemical components / ID: YL3
NameName: ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid

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Chemical information

Composition
Formula: C14H14N3O3PS / Number of atoms: 36 / Formula weight: 335.318 / Formal charge: 0
Others

4lph

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YL3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LPH
History
Create componentJul 18, 2013
Initial releaseJun 25, 2014
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=P(O)(O)CNc1ncnc2sc(cc12)c3ccc(cc3)C
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(NC[P](O)(O)=O)c3c2
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2cc3c(ncnc3s2)NCP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(NC[P](O)(O)=O)c3c2
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2cc3c(ncnc3s2)NCP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C14H14N3O3PS/c1-9-2-4-10(5-3-9)12-6-11-13(17-8-21(18,19)20)15-7-16-14(11)22-12/h2-7H,8H2,1H3,(H,15,16,17)(H2,18,19,20)

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InChIKey

InChI 1.03XFTKJMGEXNVSAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid
OpenEye OEToolkits 1.7.6[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-4lph:
Crystal structure of human FPPS in complex with CL03093

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