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Summary
Name:{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
Formula:C11 H24 B N2 O5
Formal charge:1
Formula weight:275.13 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
OpenEye OEToolkits2.0.73-[(3~{a}~{R},4~{R},5~{S},6~{a}~{R})-4-azaniumyl-4-carboxy-2,3,3~{a},5,6,6~{a}-hexahydro-1~{H}-cyclopenta[b]pyrrol-1-ium-5-yl]propyl-tris(oxidanyl)boranuide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]CC2)[NH3+])O
InChIInChI1.03InChI=1S/C11H22BN2O5/c13-11(10(15)16)7(2-1-4-12(17,18)19)6-9-8(11)3-5-14-9/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9+,11+/m0/s1
InChIKeyInChI1.03ZNCURAYGFUECIT-YSSBGUOXSA-P
SMILES_CANONICALCACTVS3.385[NH3+][C@@]1([C@@H](CCC[B-](O)(O)O)C[C@H]2[NH2+]CC[C@@H]12)C(O)=O
SMILESCACTVS3.385[NH3+][C]1([CH](CCC[B-](O)(O)O)C[CH]2[NH2+]CC[CH]12)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7[B-](CCC[C@H]1C[C@@H]2[C@H]([C@]1(C(=O)O)[NH3+])CC[NH2+]2)(O)(O)O
SMILESOpenEye OEToolkits2.0.7[B-](CCCC1CC2C(C1(C(=O)O)[NH3+])CC[NH2+]2)(O)(O)O

218500

PDB entries from 2024-04-17

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