6H7

(1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Created: 2021-08-05
Last modified:  2022-07-06

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count6
Bond Count47
Aromatic Bond Count0
2D diagram of 6H7
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Chemical Component Summary

Name(1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Synonymsertapenem
Systematic Name (OpenEye OEToolkits)(4~{R},5~{S},6~{S})-3-[(3~{S},5~{S})-5-aminocarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1~{R})-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
FormulaC15 H21 N3 O5 S
Molecular Weight355.409
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC(C)C1C(=O)N2C(=C(SC3CC(NC3)C(N)=O)C(C)C12)C(=O)O
SMILESCACTVS3.385C[CH](O)[CH]1[CH]2[CH](C)C(=C(N2C1=O)C(O)=O)S[CH]3CN[CH](C3)C(N)=O
SMILESOpenEye OEToolkits2.0.7CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N)C(=O)O)C(C)O
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@@H](C3)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N)C(=O)O)[C@@H](C)O
InChIInChI1.03 InChI=1S/C15H21N3O5S/c1-5-10-9(6(2)19)14(21)18(10)11(15(22)23)12(5)24-7-3-8(13(16)20)17-4-7/h5-10,17,19H,3-4H2,1-2H3,(H2,16,20)(H,22,23)/t5-,6-,7+,8+,9-,10-/m1/s1
InChIKeyInChI1.03 PYMGGHYWYIWWQW-NRNPDCPVSA-N

Related Resource References

Resource NameReference
PubChem 101990849