XA2

(R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid

Created: 2014-04-16
Last modified:  2014-07-16

Help

Find related ligands:

Chemical Details

Formal Charge-1
Atom Count56
Chiral Atom Count1
Bond Count57
Aromatic Bond Count6
2D diagram of XA2
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
Systematic Name (OpenEye OEToolkits)[(5R)-5-azanyl-5-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide
FormulaC18 H28 B Cl2 N2 O5
Molecular Weight434.142
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)CCCC[B-](O)(O)O
SMILESCACTVS3.385N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(Cl)c2)C(O)=O
SMILESOpenEye OEToolkits1.7.6[B-](CCCCC(C1CCN(CC1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O
Canonical SMILESCACTVS3.385 N[C@](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(Cl)c2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 [B-](CCCC[C@@](C1CCN(CC1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O
InChIInChI1.03 InChI=1S/C18H28BCl2N2O5/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26,27)28/h3-4,11,14,26-28H,1-2,5-10,12,22H2,(H,24,25)/q-1/t18-/m1/s1
InChIKeyInChI1.03 LYUGMNLZENMUTE-GOSISDBHSA-N

Related Resource References

Resource NameReference
PubChem 75815430