JNQ

(2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

Created: 2022-05-06
Last modified:  2023-03-08

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count5
Bond Count51
Aromatic Bond Count0
2D diagram of JNQ
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Chemical Component Summary

Name(2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
FormulaC16 H23 N3 O5 S2
Molecular Weight401.501
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](O)[CH]([CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC1C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CN(C2)C3=NCCS3
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)SC2CN(C2)C3=NCCS3
InChIInChI1.06 InChI=1S/C16H23N3O5S2/c1-7-11(10(8(2)20)14(21)22)18-12(15(23)24)13(7)26-9-5-19(6-9)16-17-3-4-25-16/h7-11,13,20H,3-6H2,1-2H3,(H,21,22)(H,23,24)/t7-,8-,10-,11-,13+/m1/s1
InChIKeyInChI1.06 FOPUWSKGBIXNGQ-NSOMGTDFSA-N

Related Resource References

Resource NameReference
PubChem 166642321