OY3

(4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate

Created:2022-05-19
Last modified:  2022-06-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count47
Aromatic Bond Count6
2D diagram of OY3
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
Systematic Name (OpenEye OEToolkits)(4~{Z})-4-[[3-(3-bromophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-ylidene]azaniumylmethylidene]-2-methyl-5-(phosphonooxymethyl)-1~{H}-pyridin-3-olate
FormulaC17 H18 Br N2 O7 P
Molecular Weight473.212
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(\Cc1cccc(Br)c1)=[NH+]\C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
SMILESCACTVS3.385CC1=C([O-])C(=C[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
SMILESOpenEye OEToolkits2.0.7CC1=C(C(=C[NH+]=C(Cc2cccc(c2)Br)C(=O)O)C(=CN1)COP(=O)(O)O)[O-]
Canonical SMILESCACTVS3.385 CC1=C([O-])\C(=C/[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=C(/C(=C\[NH+]=C(/Cc2cccc(c2)Br)\C(=O)O)/C(=CN1)COP(=O)(O)O)[O-]
InChIInChI1.03 InChI=1S/C17H18BrN2O7P/c1-10-16(21)14(12(7-19-10)9-27-28(24,25)26)8-20-15(17(22)23)6-11-3-2-4-13(18)5-11/h2-5,7-8,19,21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b14-8-,20-15+
InChIKeyInChI1.03 QODYJTOPURJJAH-MTTBYZIPSA-N