data_Y15 # _chem_comp.id Y15 _chem_comp.name "N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H36 N4 O4" _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 456.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y15 _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 2R9O _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 Y15 C01 C01 C 0 1 N N N 61.375 36.226 62.688 4.350 -0.334 0.395 C01 Y15 1 Y15 C02 C02 C 0 1 N N N 59.396 37.557 62.135 5.322 -2.077 -1.034 C02 Y15 2 Y15 C03 C03 C 0 1 N N N 58.960 38.447 60.972 5.861 -3.415 -0.516 C03 Y15 3 Y15 C04 C04 C 0 1 N N N 59.793 36.939 59.372 7.173 -2.339 1.182 C04 Y15 4 Y15 C05 C05 C 0 1 N N N 60.292 35.940 60.436 6.700 -0.945 0.751 C05 Y15 5 Y15 O06 O06 O 0 1 N N N 61.304 36.586 63.869 4.417 0.412 1.353 O06 Y15 6 Y15 O07 O07 O 0 1 N N N 58.649 37.646 59.841 7.158 -3.213 0.050 O07 Y15 7 Y15 N08 N08 N 0 1 N N N 60.409 36.556 61.766 5.413 -1.087 0.051 N08 Y15 8 Y15 N09 N09 N 0 1 N N N 62.403 35.474 62.275 3.210 -0.412 -0.320 N09 Y15 9 Y15 C10 C10 C 0 1 N N S 63.494 35.116 63.210 2.089 0.480 -0.012 C10 Y15 10 Y15 C11 C11 C 0 1 N N N 64.463 34.115 62.561 2.230 1.773 -0.818 C11 Y15 11 Y15 C12 C12 C 0 1 N N N 63.840 32.818 62.022 1.129 2.753 -0.406 C12 Y15 12 Y15 C13 C13 C 0 1 N N N 64.916 31.844 61.518 1.340 3.174 1.050 C13 Y15 13 Y15 C14 C14 C 0 1 N N N 64.331 30.529 60.991 0.240 4.154 1.462 C14 Y15 14 Y15 C15 C15 C 0 1 N N N 63.461 29.848 62.036 0.293 5.389 0.560 C15 Y15 15 Y15 C16 C16 C 0 1 N N N 62.408 30.802 62.611 0.082 4.968 -0.895 C16 Y15 16 Y15 C17 C17 C 0 1 N N N 63.056 32.099 63.119 1.183 3.988 -1.307 C17 Y15 17 Y15 C18 C18 C 0 1 N N N 64.259 36.389 63.661 0.793 -0.199 -0.372 C18 Y15 18 Y15 O19 O19 O 0 1 N N N 64.645 37.214 62.836 0.795 -1.147 -1.128 O19 Y15 19 Y15 C20 C20 C 0 1 N N N 65.234 37.534 67.090 -2.776 0.238 0.577 C20 Y15 20 Y15 C21 C21 C 0 1 N N N 64.305 38.979 65.320 -1.502 -1.904 0.403 C21 Y15 21 Y15 N22 N22 N 0 1 N N N 64.482 36.523 64.972 -0.368 0.248 0.147 N22 Y15 22 Y15 O23 O23 O 0 1 N N N 63.983 37.130 67.614 -3.992 -0.464 0.314 O23 Y15 23 Y15 C24 C24 C 0 1 N N N 63.724 37.741 68.878 -5.144 0.120 0.926 C24 Y15 24 Y15 C25 C25 C 0 1 Y N N 64.746 37.292 69.876 -6.363 -0.697 0.583 C25 Y15 25 Y15 C26 C26 C 0 1 Y N N 65.188 38.159 70.864 -6.746 -1.744 1.401 C26 Y15 26 Y15 C27 C27 C 0 1 Y N N 66.127 37.750 71.794 -7.864 -2.493 1.087 C27 Y15 27 Y15 C28 C28 C 0 1 Y N N 66.638 36.466 71.743 -8.600 -2.196 -0.045 C28 Y15 28 Y15 C29 C29 C 0 1 Y N N 66.207 35.586 70.756 -8.218 -1.149 -0.862 C29 Y15 29 Y15 C30 C30 C 0 1 Y N N 65.267 36.004 69.829 -7.103 -0.396 -0.545 C30 Y15 30 Y15 C31 C31 C 0 1 N N N 66.535 37.969 65.089 -1.862 -0.500 -1.574 C31 Y15 31 Y15 N32 N32 N 0 1 N N N 67.350 38.930 65.510 -2.052 -0.522 -2.694 N32 Y15 32 Y15 C33 C33 C 0 1 N N R 65.138 37.705 65.582 -1.615 -0.472 -0.123 C33 Y15 33 Y15 H021 1H02 H 0 0 N N N 59.822 38.202 62.917 5.918 -1.745 -1.884 H021 Y15 34 Y15 H022 2H02 H 0 0 N N N 58.506 37.007 62.474 4.282 -2.193 -1.338 H022 Y15 35 Y15 H031 1H03 H 0 0 N N N 59.777 39.138 60.716 5.188 -3.808 0.247 H031 Y15 36 Y15 H032 2H03 H 0 0 N N N 58.068 39.019 61.268 5.930 -4.124 -1.341 H032 Y15 37 Y15 H041 1H04 H 0 0 N N N 59.525 36.387 58.459 8.186 -2.274 1.579 H041 Y15 38 Y15 H042 2H04 H 0 0 N N N 60.595 37.662 59.162 6.505 -2.728 1.951 H042 Y15 39 Y15 H051 1H05 H 0 0 N N N 59.576 35.107 60.498 6.573 -0.312 1.629 H051 Y15 40 Y15 H052 2H05 H 0 0 N N N 61.292 35.594 60.134 7.435 -0.499 0.080 H052 Y15 41 Y15 HN09 HN09 H 0 0 N N N 62.434 35.152 61.329 3.131 -1.059 -1.039 HN09 Y15 42 Y15 H10 H10 H 0 1 N N N 63.046 34.640 64.095 2.093 0.714 1.053 H10 Y15 43 Y15 H111 1H11 H 0 0 N N N 65.199 33.830 63.327 3.205 2.219 -0.623 H111 Y15 44 Y15 H112 2H11 H 0 0 N N N 64.881 34.631 61.684 2.138 1.549 -1.881 H112 Y15 45 Y15 H12 H12 H 0 1 N N N 63.177 33.109 61.194 0.157 2.271 -0.507 H12 Y15 46 Y15 H131 1H13 H 0 0 N N N 65.592 31.612 62.354 1.302 2.294 1.692 H131 Y15 47 Y15 H132 2H13 H 0 0 N N N 65.440 32.332 60.683 2.313 3.656 1.151 H132 Y15 48 Y15 H141 1H14 H 0 0 N N N 63.717 30.744 60.104 -0.732 3.672 1.360 H141 Y15 49 Y15 H142 2H14 H 0 0 N N N 65.164 29.855 60.741 0.390 4.454 2.499 H142 Y15 50 Y15 H151 1H15 H 0 0 N N N 62.946 28.997 61.566 -0.491 6.087 0.854 H151 Y15 51 Y15 H152 2H15 H 0 0 N N N 64.110 29.517 62.860 1.266 5.871 0.661 H152 Y15 52 Y15 H161 1H16 H 0 0 N N N 61.683 31.050 61.822 -0.890 4.486 -0.997 H161 Y15 53 Y15 H162 2H16 H 0 0 N N N 61.909 30.305 63.456 0.120 5.848 -1.538 H162 Y15 54 Y15 H171 1H17 H 0 0 N N N 63.747 31.849 63.938 2.155 4.470 -1.206 H171 Y15 55 Y15 H172 2H17 H 0 0 N N N 62.253 32.770 63.459 1.032 3.687 -2.344 H172 Y15 56 Y15 H201 1H20 H 0 0 N N N 65.989 36.768 67.321 -2.856 1.258 0.203 H201 Y15 57 Y15 H202 2H20 H 0 0 N N N 65.522 38.494 67.544 -2.593 0.259 1.652 H202 Y15 58 Y15 H211 1H21 H 0 0 N N N 64.107 39.491 66.273 -1.320 -1.884 1.477 H211 Y15 59 Y15 H212 2H21 H 0 0 N N N 64.864 39.651 64.652 -2.430 -2.440 0.202 H212 Y15 60 Y15 H213 3H21 H 0 0 N N N 63.351 38.702 64.848 -0.675 -2.410 -0.096 H213 Y15 61 Y15 HN22 HN22 H 0 0 N N N 64.189 35.783 65.577 -0.378 1.045 0.699 HN22 Y15 62 Y15 H241 1H24 H 0 0 N N N 63.774 38.835 68.772 -5.011 0.138 2.007 H241 Y15 63 Y15 H242 2H24 H 0 0 N N N 62.723 37.447 69.226 -5.274 1.138 0.558 H242 Y15 64 Y15 H26 H26 H 0 1 N N N 64.795 39.164 70.908 -6.170 -1.977 2.285 H26 Y15 65 Y15 H27 H27 H 0 1 N N N 66.461 38.434 72.560 -8.162 -3.312 1.725 H27 Y15 66 Y15 H28 H28 H 0 1 N N N 67.371 36.147 72.469 -9.473 -2.782 -0.290 H28 Y15 67 Y15 H29 H29 H 0 1 N N N 66.603 34.582 70.713 -8.792 -0.916 -1.747 H29 Y15 68 Y15 H30 H30 H 0 1 N N N 64.935 35.322 69.061 -6.806 0.425 -1.181 H30 Y15 69 # 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 Y15 C04 O07 SING N N 1 Y15 C04 C05 SING N N 2 Y15 O07 C03 SING N N 3 Y15 C05 N08 SING N N 4 Y15 C03 C02 SING N N 5 Y15 C14 C13 SING N N 6 Y15 C14 C15 SING N N 7 Y15 C13 C12 SING N N 8 Y15 N08 C02 SING N N 9 Y15 N08 C01 SING N N 10 Y15 C12 C11 SING N N 11 Y15 C12 C17 SING N N 12 Y15 C15 C16 SING N N 13 Y15 N09 C01 SING N N 14 Y15 N09 C10 SING N N 15 Y15 C11 C10 SING N N 16 Y15 C16 C17 SING N N 17 Y15 C01 O06 DOUB N N 18 Y15 O19 C18 DOUB N N 19 Y15 C10 C18 SING N N 20 Y15 C18 N22 SING N N 21 Y15 N22 C33 SING N N 22 Y15 C31 N32 TRIP N N 23 Y15 C31 C33 SING N N 24 Y15 C21 C33 SING N N 25 Y15 C33 C20 SING N N 26 Y15 C20 O23 SING N N 27 Y15 O23 C24 SING N N 28 Y15 C24 C25 SING N N 29 Y15 C30 C25 DOUB Y N 30 Y15 C30 C29 SING Y N 31 Y15 C25 C26 SING Y N 32 Y15 C29 C28 DOUB Y N 33 Y15 C26 C27 DOUB Y N 34 Y15 C28 C27 SING Y N 35 Y15 C02 H021 SING N N 36 Y15 C02 H022 SING N N 37 Y15 C03 H031 SING N N 38 Y15 C03 H032 SING N N 39 Y15 C04 H041 SING N N 40 Y15 C04 H042 SING N N 41 Y15 C05 H051 SING N N 42 Y15 C05 H052 SING N N 43 Y15 N09 HN09 SING N N 44 Y15 C10 H10 SING N N 45 Y15 C11 H111 SING N N 46 Y15 C11 H112 SING N N 47 Y15 C12 H12 SING N N 48 Y15 C13 H131 SING N N 49 Y15 C13 H132 SING N N 50 Y15 C14 H141 SING N N 51 Y15 C14 H142 SING N N 52 Y15 C15 H151 SING N N 53 Y15 C15 H152 SING N N 54 Y15 C16 H161 SING N N 55 Y15 C16 H162 SING N N 56 Y15 C17 H171 SING N N 57 Y15 C17 H172 SING N N 58 Y15 C20 H201 SING N N 59 Y15 C20 H202 SING N N 60 Y15 C21 H211 SING N N 61 Y15 C21 H212 SING N N 62 Y15 C21 H213 SING N N 63 Y15 N22 HN22 SING N N 64 Y15 C24 H241 SING N N 65 Y15 C24 H242 SING N N 66 Y15 C26 H26 SING N N 67 Y15 C27 H27 SING N N 68 Y15 C28 H28 SING N N 69 Y15 C29 H29 SING N N 70 Y15 C30 H30 SING N N 71 # 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 Y15 SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(C#N)(C)COCc1ccccc1)CC2CCCCC2)N3CCOCC3" Y15 SMILES_CANONICAL CACTVS 3.341 "C[C@@](COCc1ccccc1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N" Y15 SMILES CACTVS 3.341 "C[C](COCc1ccccc1)(NC(=O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N" Y15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](COCc1ccccc1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3" Y15 SMILES "OpenEye OEToolkits" 1.5.0 "CC(COCc1ccccc1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3" Y15 InChI InChI 1.03 "InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1" Y15 InChIKey InChI 1.03 MQWUTQCRGGBPBT-WIOPSUGQSA-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 Y15 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide" Y15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-1-[[(2R)-2-cyano-1-phenylmethoxy-propan-2-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 Y15 "Create component" 2007-09-24 RCSB Y15 "Modify aromatic_flag" 2011-06-04 RCSB Y15 "Modify descriptor" 2011-06-04 RCSB #