HE0

(2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Created:2012-02-28
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count4
Bond Count57
Aromatic Bond Count0
2D diagram of HE0

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Chemical Component Summary

Name(2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SynonymsPenicillin analog, bound/open form
Systematic Name (OpenEye OEToolkits)(2R,4S)-2-[(1R)-1-[[(6S)-6-(2-azanylethanoylamino)-7-oxidanyl-7-oxidanylidene-heptanoyl]amino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FormulaC17 H28 N4 O7 S
Molecular Weight432.492
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)NC(=O)CN
SMILESCACTVS3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](NC(=O)CN)C(O)=O)C=O
SMILESOpenEye OEToolkits1.7.6CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)NC(=O)CN)C(=O)O)C
Canonical SMILESCACTVS3.370 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](NC(=O)CN)C(O)=O)C=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN)C(=O)O)C
InChIInChI1.03 InChI=1S/C17H28N4O7S/c1-17(2)13(16(27)28)21-14(29-17)10(8-22)20-11(23)6-4-3-5-9(15(25)26)19-12(24)7-18/h8-10,13-14,21H,3-7,18H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)(H,27,28)/t9-,10+,13-,14+/m0/s1
InChIKeyInChI1.03 GWAZTQMEPPXKKK-GIFSMMMISA-N

Related Resource References

Resource NameReference
PubChem 137349504