PLI

(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID

Created: 2008-01-14
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count0
Bond Count36
Aromatic Bond Count0
2D diagram of PLI

Chemical Component Summary

Name(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID
Systematic Name (OpenEye OEToolkits)(2E)-2-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]iminopropanoic acid
FormulaC11 H15 N2 O7 P
Molecular Weight318.22
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)/C(=N/C=C1\C(O)=C(NC=C1COP(=O)(O)O)C)C
SMILESCACTVS3.341CC1=C(O)C(=CN=C(C)C(O)=O)C(=CN1)CO[P](O)(O)=O
SMILESOpenEye OEToolkits1.5.0CC1=C(C(=CN=C(C)C(=O)O)C(=CN1)COP(=O)(O)O)O
Canonical SMILESCACTVS3.341 CC1=C(O)C(=C\N=C(C)C(O)=O)/C(=CN1)CO[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1=C(/C(=C\N=C(/C)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,12,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b9-4-,13-7+
InChIKeyInChI1.03 ADVVJYVQWSKPQC-ZAQQZXBOSA-N