PN1

(2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID

Created: 2003-09-09
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count4
Bond Count45
Aromatic Bond Count6
2D diagram of PN1
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Chemical Component Summary

Name(2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)(2S,5R,6R)-6-[[(2S)-2-amino-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
FormulaC16 H19 N3 O4 S
Molecular Weight349.405
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C
SMILESCACTVS3.341CC1(C)S[CH]2[CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C(O)=O
SMILESOpenEye OEToolkits1.5.0CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C
Canonical SMILESCACTVS3.341 CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](c3ccccc3)N)C(=O)O)C
InChIInChI1.03 InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11-,14+/m0/s1
InChIKeyInChI1.03 AVKUERGKIZMTKX-BBGACYKPSA-N

Related Resource References

Resource NameReference
PubChem 7087336, 448911