MXR

(2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

Created: 2012-10-02
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count7
Bond Count54
Aromatic Bond Count0
2D diagram of MXR
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Chemical Component Summary

Name(2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Synonymsmeropenem bound form (tautomerism)
Systematic Name (OpenEye OEToolkits)(2S,3R,4S)-4-[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid
FormulaC17 H27 N3 O5 S
Molecular Weight385.478
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C2=NC(C(C2SC1CC(C(=O)N(C)C)NC1)C)C(C=O)C(O)C
SMILESCACTVS3.370C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C
Canonical SMILESCACTVS3.370 C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@@H](NC2)C(=O)N(C)C
InChIInChI1.03 InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12-,13-,15+/m1/s1
InChIKeyInChI1.03 UUIYVKJXUXGPKB-DKLFCYGSSA-N

Related Resource References

Resource NameReference
PubChem 137349769