data_Y27
# 
_chem_comp.id                                    Y27 
_chem_comp.name                                  "(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        247.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y27 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Q8T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
Y27 O23  O23  O 0 1 N N N 7.567  9.649  1.659 -1.534 0.114  -1.215 O23  Y27 1  
Y27 C22  C22  C 0 1 N N N 7.985  9.482  2.808 -0.420 0.354  -0.801 C22  Y27 2  
Y27 C31  C31  C 0 1 N N N 9.390  9.033  3.122 -0.190 0.551  0.675  C31  Y27 3  
Y27 C36  C36  C 0 1 N N N 9.802  7.926  2.147 -1.517 0.396  1.422  C36  Y27 4  
Y27 C35  C35  C 0 1 N N N 11.177 7.372  2.533 -1.284 0.596  2.921  C35  Y27 5  
Y27 C34  C34  C 0 1 N N N 12.191 8.500  2.307 -0.290 -0.450 3.426  C34  Y27 6  
Y27 C33  C33  C 0 1 N N N 11.885 9.672  3.277 1.036  -0.296 2.679  C33  Y27 7  
Y27 C32  C32  C 0 1 N N N 10.410 10.189 3.138 0.803  -0.495 1.180  C32  Y27 8  
Y27 C41  C41  C 0 1 N N R 13.635 7.916  2.377 -0.057 -0.250 4.925  C41  Y27 9  
Y27 C42  C42  C 0 1 N N N 14.009 7.234  1.048 0.937  -1.297 5.431  C42  Y27 10 
Y27 N43  N43  N 0 1 N N N 14.651 8.984  2.688 0.484  1.093  5.162  N43  Y27 11 
Y27 N21  N21  N 0 1 N N N 7.175  9.668  3.963 0.613  0.445  -1.661 N21  Y27 12 
Y27 C14  C14  C 0 1 Y N N 5.735  9.742  4.010 0.424  0.151  -3.012 C14  Y27 13 
Y27 C15  C15  C 0 1 Y N N 5.165  9.693  5.293 -0.492 -0.820 -3.411 C15  Y27 14 
Y27 C16  C16  C 0 1 Y N N 3.770  9.746  5.348 -0.652 -1.077 -4.757 C16  Y27 15 
Y27 N11  N11  N 0 1 Y N N 3.010  9.854  4.238 0.055  -0.425 -5.660 N11  Y27 16 
Y27 C12  C12  C 0 1 Y N N 3.541  9.901  3.006 0.936  0.496  -5.322 C12  Y27 17 
Y27 C13  C13  C 0 1 Y N N 4.918  9.844  2.847 1.152  0.816  -3.997 C13  Y27 18 
Y27 H31  H31  H 0 1 N N N 9.391  8.629  4.161 0.211  1.548  0.850  H31  Y27 19 
Y27 H361 1H36 H 0 0 N N N 9.773  8.271  1.087 -1.919 -0.601 1.246  H361 Y27 20 
Y27 H362 2H36 H 0 0 N N N 9.032  7.122  2.078 -2.225 1.142  1.062  H362 Y27 21 
Y27 H351 1H35 H 0 0 N N N 11.439 6.432  1.993 -2.229 0.486  3.453  H351 Y27 22 
Y27 H352 2H35 H 0 0 N N N 11.208 6.955  3.567 -0.882 1.594  3.096  H352 Y27 23 
Y27 H34  H34  H 0 1 N N N 12.107 8.943  1.287 -0.692 -1.448 3.251  H34  Y27 24 
Y27 H331 1H33 H 0 0 N N N 12.617 10.503 3.148 1.438  0.701  2.855  H331 Y27 25 
Y27 H332 2H33 H 0 0 N N N 12.117 9.393  4.332 1.745  -1.042 3.040  H332 Y27 26 
Y27 H321 1H32 H 0 0 N N N 10.166 10.933 3.932 0.401  -1.493 1.005  H321 Y27 27 
Y27 H322 2H32 H 0 0 N N N 10.294 10.843 2.243 1.748  -0.386 0.648  H322 Y27 28 
Y27 H41  H41  H 0 1 N N N 13.645 7.164  3.200 -1.002 -0.360 5.457  H41  Y27 29 
Y27 H421 1H42 H 0 0 N N N 13.883 7.922  0.180 1.882  -1.187 4.899  H421 Y27 30 
Y27 H422 2H42 H 0 0 N N N 15.042 6.816  1.098 0.535  -2.295 5.255  H422 Y27 31 
Y27 H423 3H42 H 0 0 N N N 13.263 6.459  0.756 1.103  -1.155 6.499  H423 Y27 32 
Y27 H431 1H43 H 0 0 N N N 14.412 9.489  3.541 1.354  1.149  4.653  H431 Y27 33 
Y27 H432 2H43 H 0 0 N N N 15.596 8.602  2.734 -0.150 1.743  4.723  H432 Y27 34 
Y27 H21  H21  H 0 1 N N N 7.677  9.757  4.846 1.488  0.714  -1.341 H21  Y27 35 
Y27 H15  H15  H 0 1 N N N 5.779  9.617  6.206 -1.074 -1.357 -2.677 H15  Y27 36 
Y27 H16  H16  H 0 1 N N N 3.243  9.700  6.316 -1.364 -1.825 -5.075 H16  Y27 37 
Y27 H12  H12  H 0 1 N N N 2.860  9.985  2.142 1.495  1.007  -6.092 H12  Y27 38 
Y27 H13  H13  H 0 1 N N N 5.348  9.879  1.832 1.874  1.573  -3.727 H13  Y27 39 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
Y27 O23 C22  DOUB N N 1  
Y27 C22 C31  SING N N 2  
Y27 C22 N21  SING N N 3  
Y27 C31 C36  SING N N 4  
Y27 C31 C32  SING N N 5  
Y27 C31 H31  SING N N 6  
Y27 C36 C35  SING N N 7  
Y27 C36 H361 SING N N 8  
Y27 C36 H362 SING N N 9  
Y27 C35 C34  SING N N 10 
Y27 C35 H351 SING N N 11 
Y27 C35 H352 SING N N 12 
Y27 C34 C33  SING N N 13 
Y27 C34 C41  SING N N 14 
Y27 C34 H34  SING N N 15 
Y27 C33 C32  SING N N 16 
Y27 C33 H331 SING N N 17 
Y27 C33 H332 SING N N 18 
Y27 C32 H321 SING N N 19 
Y27 C32 H322 SING N N 20 
Y27 C41 C42  SING N N 21 
Y27 C41 N43  SING N N 22 
Y27 C41 H41  SING N N 23 
Y27 C42 H421 SING N N 24 
Y27 C42 H422 SING N N 25 
Y27 C42 H423 SING N N 26 
Y27 N43 H431 SING N N 27 
Y27 N43 H432 SING N N 28 
Y27 N21 C14  SING N N 29 
Y27 N21 H21  SING N N 30 
Y27 C14 C15  DOUB Y N 31 
Y27 C14 C13  SING Y N 32 
Y27 C15 C16  SING Y N 33 
Y27 C15 H15  SING N N 34 
Y27 C16 N11  DOUB Y N 35 
Y27 C16 H16  SING N N 36 
Y27 N11 C12  SING Y N 37 
Y27 C12 C13  DOUB Y N 38 
Y27 C12 H12  SING N N 39 
Y27 C13 H13  SING N N 40 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
Y27 SMILES           ACDLabs              10.04 O=C(Nc1ccncc1)C2CCC(C(N)C)CC2                                                                                                    
Y27 InChI            InChI                1.02b InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1/f/h17H 
Y27 InChIKey         InChI                1.02b IYOZTVGMEWJPKR-MNEDOYFDDE                                                                                                        
Y27 SMILES_CANONICAL CACTVS               3.341 C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2                                                                                      
Y27 SMILES           CACTVS               3.341 C[CH](N)[CH]1CC[CH](CC1)C(=O)Nc2ccncc2                                                                                           
Y27 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N                                                                                                
Y27 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C1CCC(CC1)C(=O)Nc2ccncc2)N                                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
Y27 "SYSTEMATIC NAME" ACDLabs              10.04 trans-4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexanecarboxamide 
Y27 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(1R)-1-aminoethyl]-N-pyridin-4-yl-cyclohexane-1-carboxamide   
# 
