HIW

(2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid

Created: 2015-12-24
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count4
Bond Count40
Aromatic Bond Count0
2D diagram of HIW
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Chemical Component Summary

Name(2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid
SynonymsHydrolyzed Imipenem
Systematic Name (OpenEye OEToolkits)(2~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
FormulaC12 H19 N3 O5 S
Molecular Weight317.361
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C1=NC(CC1SCCN[C@H]=N)C(C(O)=O)C(O)C
SMILESCACTVS3.385C[CH](O)[CH]([CH]1C[CH](SCCNC=N)C(=N1)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.4CC(C(C1CC(C(=N1)C(=O)O)SCCNC=N)C(=O)O)O
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@H]([C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.4 [H]/N=C\NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@@H]([C@@H](C)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/h5-9,16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,8+,9-/m1/s1
InChIKeyInChI1.03 GGEWNUMDSNUHAH-LURQLKTLSA-N

Related Resource References

Resource NameReference
PubChem 76968691