data_Y11
# 
_chem_comp.id                                    Y11 
_chem_comp.name                                  N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H35 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-24 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        405.534 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y11 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2R9M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
Y11 C01  C01  C 0 1 N N N 50.465 28.879 61.770 2.094  0.666  -0.824 C01  Y11 1  
Y11 C02  C02  C 0 1 N N N 51.222 29.468 64.034 4.372  1.221  -1.551 C02  Y11 2  
Y11 C03  C03  C 0 1 N N N 51.667 28.664 65.260 5.558  1.414  -0.598 C03  Y11 3  
Y11 C04  C04  C 0 1 N N N 52.986 27.211 63.955 4.312  2.910  0.805  C04  Y11 4  
Y11 C05  C05  C 0 1 N N N 52.584 27.887 62.634 3.062  2.793  -0.076 C05  Y11 5  
Y11 O06  O06  O 0 1 N N N 49.542 29.691 61.850 2.137  -0.334 -1.515 O06  Y11 6  
Y11 O07  O07  O 0 1 N N N 52.974 28.143 65.040 5.475  2.710  -0.001 O07  Y11 7  
Y11 N08  N08  N 0 1 N N N 51.392 28.723 62.770 3.133  1.524  -0.817 N08  Y11 8  
Y11 N09  N09  N 0 1 N N N 50.590 28.117 60.682 1.006  0.919  -0.070 N09  Y11 9  
Y11 C10  C10  C 0 1 N N S 49.617 28.269 59.586 -0.073 -0.069 0.012  C10  Y11 10 
Y11 C11  C11  C 0 1 N N N 50.021 27.444 58.363 0.258  -1.097 1.095  C11  Y11 11 
Y11 C12  C12  C 0 1 N N N 51.471 27.682 57.927 1.500  -1.890 0.684  C12  Y11 12 
Y11 C13  C13  C 0 1 N N N 51.801 26.812 56.717 1.904  -2.831 1.820  C13  Y11 13 
Y11 C14  C14  C 0 1 N N N 53.213 27.004 56.217 3.147  -3.623 1.408  C14  Y11 14 
Y11 C15  C15  C 0 1 N N N 53.470 28.470 55.866 2.837  -4.442 0.154  C15  Y11 15 
Y11 C16  C16  C 0 1 N N N 53.119 29.414 57.034 2.433  -3.501 -0.983 C16  Y11 16 
Y11 C17  C17  C 0 1 N N N 51.703 29.148 57.568 1.191  -2.708 -0.571 C17  Y11 17 
Y11 C18  C18  C 0 1 N N N 48.240 27.862 60.092 -1.365 0.627  0.357  C18  Y11 18 
Y11 O19  O19  O 0 1 N N N 48.113 26.826 60.749 -1.382 1.829  0.519  O19  Y11 19 
Y11 N20  N20  N 0 1 N N N 47.236 28.692 59.786 -2.501 -0.087 0.487  N20  Y11 20 
Y11 C21  C21  C 0 1 N N N 45.796 28.248 61.732 -4.093 1.614  -0.265 C21  Y11 21 
Y11 C22  C22  C 0 1 N N N 46.441 29.332 62.567 -4.297 0.888  -1.597 C22  Y11 22 
Y11 C23  C23  C 0 1 N N N 45.832 31.007 60.838 -5.067 -1.107 -0.457 C23  Y11 23 
Y11 C24  C24  C 0 1 N N N 45.132 29.910 60.065 -4.885 -0.441 0.909  C24  Y11 24 
Y11 N25  N25  N 0 1 N N N 45.826 30.665 62.282 -5.388 -0.086 -1.462 N25  Y11 25 
Y11 C26  C26  C 0 1 N N N 46.557 31.728 63.048 -5.705 -0.703 -2.757 C26  Y11 26 
Y11 C27  C27  C 0 1 N N N 45.011 27.503 59.484 -3.615 1.274  2.118  C27  Y11 27 
Y11 N28  N28  N 0 1 N N N 43.736 27.205 59.709 -3.506 1.802  3.118  N28  Y11 28 
Y11 C29  C29  C 0 1 N N N 45.824 28.556 60.230 -3.756 0.589  0.822  C29  Y11 29 
Y11 H021 1H02 H 0 0 N N N 51.828 30.384 63.981 4.470  1.896  -2.401 H021 Y11 30 
Y11 H022 2H02 H 0 0 N N N 50.150 29.688 64.150 4.348  0.189  -1.902 H022 Y11 31 
Y11 H031 1H03 H 0 0 N N N 51.678 29.319 66.143 5.527  0.651  0.180  H031 Y11 32 
Y11 H032 2H03 H 0 0 N N N 50.965 27.833 65.427 6.490  1.327  -1.156 H032 Y11 33 
Y11 H041 1H04 H 0 0 N N N 52.272 26.403 64.173 4.347  3.901  1.257  H041 Y11 34 
Y11 H042 2H04 H 0 0 N N N 54.007 26.815 63.847 4.277  2.153  1.589  H042 Y11 35 
Y11 H051 1H05 H 0 0 N N N 52.376 27.103 61.891 2.170  2.803  0.550  H051 Y11 36 
Y11 H052 2H05 H 0 0 N N N 53.415 28.537 62.324 3.028  3.627  -0.777 H052 Y11 37 
Y11 HN09 HN09 H 0 0 N N N 51.334 27.452 60.611 0.938  1.754  0.418  HN09 Y11 38 
Y11 H10  H10  H 0 1 N N N 49.594 29.321 59.266 -0.178 -0.573 -0.948 H10  Y11 39 
Y11 H111 1H11 H 0 0 N N N 49.360 27.720 57.528 0.450  -0.584 2.037  H111 Y11 40 
Y11 H112 2H11 H 0 0 N N N 49.930 26.383 58.637 -0.584 -1.779 1.218  H112 Y11 41 
Y11 H12  H12  H 0 1 N N N 52.126 27.416 58.770 2.318  -1.200 0.475  H12  Y11 42 
Y11 H131 1H13 H 0 0 N N N 51.108 27.075 55.904 2.125  -2.247 2.714  H131 Y11 43 
Y11 H132 2H13 H 0 0 N N N 51.701 25.762 57.028 1.087  -3.520 2.029  H132 Y11 44 
Y11 H141 1H14 H 0 0 N N N 53.362 26.388 55.318 3.965  -2.934 1.200  H141 Y11 45 
Y11 H142 2H14 H 0 0 N N N 53.913 26.703 57.010 3.435  -4.294 2.218  H142 Y11 46 
Y11 H151 1H15 H 0 0 N N N 54.536 28.592 55.624 3.722  -5.006 -0.140 H151 Y11 47 
Y11 H152 2H15 H 0 0 N N N 52.830 28.733 55.011 2.019  -5.131 0.363  H152 Y11 48 
Y11 H161 1H16 H 0 0 N N N 53.841 29.254 57.848 3.251  -2.811 -1.192 H161 Y11 49 
Y11 H162 2H16 H 0 0 N N N 53.161 30.450 56.666 2.212  -4.084 -1.877 H162 Y11 50 
Y11 H171 1H17 H 0 0 N N N 51.554 29.754 58.474 0.373  -3.398 -0.362 H171 Y11 51 
Y11 H172 2H17 H 0 0 N N N 50.992 29.412 56.771 0.902  -2.038 -1.381 H172 Y11 52 
Y11 HN20 HN20 H 0 0 N N N 47.456 29.476 59.205 -2.487 -1.048 0.357  HN20 Y11 53 
Y11 H211 1H21 H 0 0 N N N 44.746 28.148 62.045 -3.273 2.326  -0.360 H211 Y11 54 
Y11 H212 2H21 H 0 0 N N N 46.367 27.322 61.892 -5.006 2.144  0.004  H212 Y11 55 
Y11 H221 1H22 H 0 0 N N N 46.301 29.094 63.632 -4.551 1.613  -2.370 H221 Y11 56 
Y11 H222 2H22 H 0 0 N N N 47.511 29.378 62.317 -3.379 0.369  -1.872 H222 Y11 57 
Y11 H231 1H23 H 0 0 N N N 46.870 31.101 60.486 -4.145 -1.617 -0.738 H231 Y11 58 
Y11 H232 2H23 H 0 0 N N N 45.308 31.962 60.682 -5.880 -1.832 -0.403 H232 Y11 59 
Y11 H241 1H24 H 0 0 N N N 45.134 30.177 58.998 -5.811 0.056  1.197  H241 Y11 60 
Y11 H242 2H24 H 0 0 N N N 44.108 29.818 60.457 -4.632 -1.197 1.652  H242 Y11 61 
Y11 H261 1H26 H 0 0 N N N 46.736 31.382 64.077 -6.564 -1.365 -2.644 H261 Y11 62 
Y11 H262 2H26 H 0 0 N N N 47.520 31.936 62.559 -5.938 0.075  -3.483 H262 Y11 63 
Y11 H263 3H26 H 0 0 N N N 45.951 32.646 63.070 -4.847 -1.279 -3.105 H263 Y11 64 
# 
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 
Y11 C15 C14  SING N N 1  
Y11 C15 C16  SING N N 2  
Y11 C14 C13  SING N N 3  
Y11 C13 C12  SING N N 4  
Y11 C16 C17  SING N N 5  
Y11 C17 C12  SING N N 6  
Y11 C12 C11  SING N N 7  
Y11 C11 C10  SING N N 8  
Y11 C27 N28  TRIP N N 9  
Y11 C27 C29  SING N N 10 
Y11 C10 C18  SING N N 11 
Y11 C10 N09  SING N N 12 
Y11 N20 C18  SING N N 13 
Y11 N20 C29  SING N N 14 
Y11 C24 C29  SING N N 15 
Y11 C24 C23  SING N N 16 
Y11 C18 O19  DOUB N N 17 
Y11 C29 C21  SING N N 18 
Y11 N09 C01  SING N N 19 
Y11 C23 N25  SING N N 20 
Y11 C21 C22  SING N N 21 
Y11 C01 O06  DOUB N N 22 
Y11 C01 N08  SING N N 23 
Y11 N25 C22  SING N N 24 
Y11 N25 C26  SING N N 25 
Y11 C05 N08  SING N N 26 
Y11 C05 C04  SING N N 27 
Y11 N08 C02  SING N N 28 
Y11 C04 O07  SING N N 29 
Y11 C02 C03  SING N N 30 
Y11 O07 C03  SING N N 31 
Y11 C02 H021 SING N N 32 
Y11 C02 H022 SING N N 33 
Y11 C03 H031 SING N N 34 
Y11 C03 H032 SING N N 35 
Y11 C04 H041 SING N N 36 
Y11 C04 H042 SING N N 37 
Y11 C05 H051 SING N N 38 
Y11 C05 H052 SING N N 39 
Y11 N09 HN09 SING N N 40 
Y11 C10 H10  SING N N 41 
Y11 C11 H111 SING N N 42 
Y11 C11 H112 SING N N 43 
Y11 C12 H12  SING N N 44 
Y11 C13 H131 SING N N 45 
Y11 C13 H132 SING N N 46 
Y11 C14 H141 SING N N 47 
Y11 C14 H142 SING N N 48 
Y11 C15 H151 SING N N 49 
Y11 C15 H152 SING N N 50 
Y11 C16 H161 SING N N 51 
Y11 C16 H162 SING N N 52 
Y11 C17 H171 SING N N 53 
Y11 C17 H172 SING N N 54 
Y11 N20 HN20 SING N N 55 
Y11 C21 H211 SING N N 56 
Y11 C21 H212 SING N N 57 
Y11 C22 H221 SING N N 58 
Y11 C22 H222 SING N N 59 
Y11 C23 H231 SING N N 60 
Y11 C23 H232 SING N N 61 
Y11 C24 H241 SING N N 62 
Y11 C24 H242 SING N N 63 
Y11 C26 H261 SING N N 64 
Y11 C26 H262 SING N N 65 
Y11 C26 H263 SING N N 66 
# 
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 
Y11 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC1(C#N)CCN(C)CC1)CC2CCCCC2)N3CCOCC3                                                                                                                      
Y11 InChI            InChI                1.02b InChI=1/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1/f/h23-24H 
Y11 InChIKey         InChI                1.02b IRSOCWQJNYLTDD-GCDVYYNFDV                                                                                                                                             
Y11 SMILES_CANONICAL CACTVS               3.341 CN1CCC(CC1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N                                                                                                                  
Y11 SMILES           CACTVS               3.341 CN1CCC(CC1)(NC(=O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N                                                                                                                   
Y11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCC(CC1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3                                                                                                                  
Y11 SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCC(CC1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3                                                                                                                      
# 
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 
Y11 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide 
Y11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-1-[(4-cyano-1-methyl-piperidin-4-yl)amino]-3-cyclohexyl-1-oxo-propan-2-yl]morpholine-4-carboxamide 
# 
