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                    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                        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 N N 30 
Y15 C30 C29  SING N N 31 
Y15 C25 C26  SING N N 32 
Y15 C29 C28  DOUB N N 33 
Y15 C26 C27  DOUB N N 34 
Y15 C28 C27  SING N 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 Y N 58 
Y15 C20 H201 SING Y N 59 
Y15 C20 H202 SING N N 60 
Y15 C21 H211 SING N N 61 
Y15 C21 H212 SING Y N 62 
Y15 C21 H213 SING N N 63 
Y15 N22 HN22 SING Y N 64 
Y15 C24 H241 SING N N 65 
Y15 C24 H242 SING Y N 66 
Y15 C26 H26  SING Y 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 InChI            InChI                1.02b 
InChI=1/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/f/h27-28H 
Y15 InChIKey         InChI                1.02b MQWUTQCRGGBPBT-BZMKHFLODL 
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 
# 
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  
# 
