VCS

4-[(E)-({1-carboxy-2-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

Created: 2020-07-29
Last modified:  2021-02-03

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count53
Aromatic Bond Count12
2D diagram of VCS
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Chemical Component Summary

Name4-[(E)-({1-carboxy-2-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
Systematic Name (OpenEye OEToolkits)2-methyl-4-[(~{E})-[1-oxidanyl-1-oxidanylidene-3-[(3~{S})-2-oxidanylidene-1,3-dihydroindol-3-yl]propan-2-yl]azaniumylidenemethyl]-5-(phosphonooxymethyl)pyridin-1-ium-3-olate
FormulaC19 H20 N3 O8 P
Molecular Weight449.351
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3c2ccccc2NC3=O)C(=O)O)[O-])C)OP(=O)(O)O
SMILESCACTVS3.385Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1[O-]
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2c3ccccc3NC2=O)C(=O)O)[O-]
Canonical SMILESCACTVS3.385 Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@@H]2C(=O)Nc3ccccc23)C(O)=O)c1[O-]
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(c(c[nH+]1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@H]2c3ccccc3NC2=O)C(=O)O)[O-]
InChIInChI1.03 InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/b21-8+/t13-/m0/s1
InChIKeyInChI1.03 QWYZKAZTPCEUQJ-OOMAIKSQSA-N