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 2011-06-04 _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 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" Y11 InChI InChI 1.03 "InChI=1S/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" Y11 InChIKey InChI 1.03 IRSOCWQJNYLTDD-SFHVURJKSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Y11 "Create component" 2007-09-24 RCSB Y11 "Modify descriptor" 2011-06-04 RCSB #