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P9Q

Summary
Name:(1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
Formula:C15 H32 N2 O4
Formal charge:0
Formula weight:304.426 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C15H32N2O4/c16-7-5-3-1-2-4-6-8-17-12-9-13(19)15(21)14(20)11(12)10-18/h11-15,17-21H,1-10,16H2/t11-,12+,13-,14+,15+/m0/s1
InChIKeyInChI1.03HEJOCOWXPPQFHY-XPABHHOTSA-N
SMILES_CANONICALCACTVS3.385NCCCCCCCCN[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
SMILESCACTVS3.385NCCCCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1CO
SMILES_CANONICALOpenEye OEToolkits2.0.7C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)NCCCCCCCCN
SMILESOpenEye OEToolkits2.0.7C1C(C(C(C(C1O)O)O)CO)NCCCCCCCCN

225158

PDB entries from 2024-09-18

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