OK3

(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

Created: 2015-12-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge-1
Atom Count44
Chiral Atom Count1
Bond Count46
Aromatic Bond Count12
2D diagram of OK3
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Chemical Component Summary

Name(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
Systematic Name (OpenEye OEToolkits)(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
FormulaC17 H18 B N2 O6
Molecular Weight357.146
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
SMILESOpenEye OEToolkits2.0.7[B-]1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O)O
Canonical SMILESCACTVS3.385 NCc1ccc(cc1)C(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
Canonical SMILESOpenEye OEToolkits2.0.7 [B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O)O
InChIInChI1.03 InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1
InChIKeyInChI1.03 QLXKUYDHLJOWQG-AWEZNQCLSA-N

Related Resource References

Resource NameReference
PubChem 121488102