8YF

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

Created: 2017-11-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count3
Bond Count40
Aromatic Bond Count0
2D diagram of 8YF
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Chemical Component Summary

Name(2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid
SynonymsImipenem, hydrolyzed form
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
FormulaC12 H19 N3 O5 S
Molecular Weight317.361
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](O)[CH]([CH]1CC(=C(N1)C(O)=O)SCCNC=N)C(O)=O
SMILESOpenEye OEToolkits2.0.6CC(C(C1CC(=C(N1)C(=O)O)SCCNC=N)C(=O)O)O
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@H]([C@H]1CC(=C(N1)C(O)=O)SCCNC=N)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 [H]/N=C/NCCSC1=C(N[C@H](C1)[C@@H]([C@@H](C)O)C(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-7,9,15-16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,9-/m1/s1
InChIKeyInChI1.03 KSLAOLVLEKIZMQ-ZXFLCMHBSA-N

Related Resource References

Resource NameReference
PubChem 444648