CWY

(1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Created:2017-10-05
Last modified:  2018-04-25

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count5
Bond Count44
Aromatic Bond Count6
2D diagram of CWY
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Chemical Component Summary

Name(1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{S},2~{S},4~{S},5~{R},6~{S})-2-azanyl-4-[(3-methoxyphenyl)carbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
FormulaC16 H18 N2 O6
Molecular Weight334.324
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC(C3(CC(NC(=O)c1cc(OC)ccc1)C2C(C(O)=O)C23)N)=O
SMILESCACTVS3.385COc1cccc(c1)C(=O)N[CH]2C[C](N)([CH]3[CH]2[CH]3C(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.6COc1cccc(c1)C(=O)NC2CC(C3C2C3C(=O)O)(C(=O)O)N
Canonical SMILESCACTVS3.385 COc1cccc(c1)C(=O)N[C@H]2C[C@](N)([C@H]3[C@@H]2[C@@H]3C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 COc1cccc(c1)C(=O)N[C@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N
InChIInChI1.03 InChI=1S/C16H18N2O6/c1-24-8-4-2-3-7(5-8)13(19)18-9-6-16(17,15(22)23)12-10(9)11(12)14(20)21/h2-5,9-12H,6,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10-,11-,12-,16-/m0/s1
InChIKeyInChI1.03 UXNRHIJPZNNDDJ-VZAVHYRXSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4081453
PubChem 60096231
ChEMBL CHEMBL4081453