DRW

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

Created: 2009-08-24
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 DRW
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Chemical Component Summary

Name(2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid
SynonymsDoripenem(open form, pyrroline tautomer form 2, SP3 connection to Thio as S isomer)
Systematic Name (OpenEye OEToolkits)(2S,3R,4S)-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
FormulaC15 H26 N4 O6 S2
Molecular Weight422.52
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(O)C(C=O)C2N=C(C(O)=O)C(SC1CNC(CNS(N)(=O)=O)C1)C2C
SMILESCACTVS3.385C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)CNS(=O)(=O)N
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[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)CNS(=O)(=O)N
InChIInChI1.03 InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,14,17-18,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-,14+/m1/s1
InChIKeyInChI1.03 RBKUPZPTQNSPAV-CFINEGTKSA-N

Related Resource References

Resource NameReference
PubChem 137349194