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- ChemComp-P1T: 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METH... -

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Basic information

EntryDatabase: PDB chemical components / ID: P1T
NameName: 2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]acrylic acid

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Chemical information

Composition
Formula: C11H15N2O7P / Number of atoms: 36 / Formula weight: 318.22 / Formal charge: 0
Others

2hox

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P1T / Model coordinates PDB-ID: 2HOX
History
Create componentSep 5, 2006
Modify descriptorJun 4, 2011
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 10.04O=P(O)(O)OCc1cnc(c(O)c1CNC(=C)/C(=O)O)C
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC(=C)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=C)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC(=C)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=C)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,13-14H,2,4-5H2,1H3,(H,15,16)(H2,17,18,19)

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InChIKey

InChI 1.03BXUDKFHCAMQSRX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]prop-2-enoic acid
OpenEye OEToolkits 1.5.02-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]prop-2-enoic acid

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