data_MYP
# 
_chem_comp.id                                    MYP 
_chem_comp.name                                  "4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H42 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-07 
_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                        582.754 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MYP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1M6D 
_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 
MYP N3   N3   N 0 1 N N N 35.216 33.465 19.035 2.338  -4.004  -2.553 N3   MYP 1  
MYP C23  C23  C 0 1 N N N 36.478 32.102 16.721 1.515  -1.307  -1.908 C23  MYP 2  
MYP C21  C21  C 0 1 N N N 36.710 33.373 18.917 0.915  -3.659  -2.615 C21  MYP 3  
MYP C22  C22  C 0 1 N N N 37.161 33.251 17.478 0.741  -2.170  -2.912 C22  MYP 4  
MYP C25  C25  C 0 1 N N N 34.502 32.352 18.321 3.091  -3.242  -1.545 C25  MYP 5  
MYP C24  C24  C 0 1 N N N 34.955 32.200 16.883 2.982  -1.745  -1.824 C24  MYP 6  
MYP C20  C20  C 0 1 N N N 34.605 34.599 19.410 2.847  -4.993  -3.410 C20  MYP 7  
MYP O4   O4   O 0 1 N N N 35.282 35.590 19.683 2.142  -5.595  -4.227 O4   MYP 8  
MYP N4   N4   N 0 1 N N N 36.841 32.172 15.232 1.418  0.109   -2.253 N4   MYP 9  
MYP C29  C29  C 0 1 N N N 36.377 30.920 14.489 2.160  0.934   -1.290 C29  MYP 10 
MYP C28  C28  C 0 1 N N N 36.812 30.934 13.026 2.034  2.408   -1.663 C28  MYP 11 
MYP C26  C26  C 0 1 N N N 38.349 32.298 15.029 0.013  0.538   -2.306 C26  MYP 12 
MYP C27  C27  C 0 1 N N N 38.737 32.246 13.555 -0.062 2.022   -2.657 C27  MYP 13 
MYP O5   O5   O 0 1 N N N 38.243 31.088 12.845 0.660  2.796   -1.699 O5   MYP 14 
MYP N2   N2   N 0 1 N N N 33.290 34.718 19.252 4.206  -5.254  -3.289 N2   MYP 15 
MYP C12  C12  C 0 1 N N S 32.605 35.936 19.676 4.874  -6.242  -4.108 C12  MYP 16 
MYP C13  C13  C 0 1 N N N 31.102 35.856 19.401 5.462  -5.633  -5.386 C13  MYP 17 
MYP C14  C14  C 0 1 Y N N 30.753 35.619 17.962 5.709  -6.661  -6.462 C14  MYP 18 
MYP C15  C15  C 0 1 Y N N 31.478 36.231 16.943 6.936  -7.304  -6.519 C15  MYP 19 
MYP C19  C19  C 0 1 Y N N 29.672 34.811 17.625 4.705  -6.945  -7.374 C19  MYP 20 
MYP C16  C16  C 0 1 Y N N 31.125 36.040 15.604 7.165  -8.255  -7.514 C16  MYP 21 
MYP C18  C18  C 0 1 Y N N 29.314 34.615 16.294 4.934  -7.896  -8.369 C18  MYP 22 
MYP C17  C17  C 0 1 Y N N 30.043 35.231 15.282 6.164  -8.551  -8.439 C17  MYP 23 
MYP C11  C11  C 0 1 N N N 32.819 36.078 21.176 5.979  -6.859  -3.258 C11  MYP 24 
MYP O3   O3   O 0 1 N N N 32.661 35.111 21.921 6.622  -6.219  -2.429 O3   MYP 25 
MYP N1   N1   N 0 1 N N N 33.203 37.269 21.619 6.124  -8.218  -3.501 N1   MYP 26 
MYP C7   C7   C 0 1 N N S 33.406 37.489 23.042 7.067  -9.054  -2.794 C7   MYP 27 
MYP C8   C8   C 0 1 N N N 34.773 38.141 23.281 6.430  -9.608  -1.512 C8   MYP 28 
MYP C10  C10  C 0 1 N N N 37.309 37.795 23.192 6.730  -10.987 0.578  C10  MYP 29 
MYP C9   C9   C 0 1 N N N 35.939 37.225 22.896 7.389  -10.481 -0.696 C9   MYP 30 
MYP CM   CM   C 0 1 N N N 32.301 39.764 23.110 8.766  -10.258 -4.181 CM   MYP 31 
MYP CT   CT   C 0 1 N N N 32.265 38.330 23.643 7.508  -10.136 -3.742 CT   MYP 32 
MYP C4   C4   C 0 1 Y N N 33.471 42.213 23.806 10.836 -11.328 -5.575 C4   MYP 33 
MYP C1   C1   C 0 1 Y N N 34.812 44.327 22.557 13.538 -10.989 -6.051 C1   MYP 34 
MYP C2   C2   C 0 1 Y N N 33.516 43.996 22.160 13.112 -11.797 -4.997 C2   MYP 35 
MYP C3   C3   C 0 1 Y N N 32.846 42.944 22.779 11.748 -11.968 -4.757 C3   MYP 36 
MYP C5   C5   C 0 1 Y N N 34.774 42.564 24.194 11.238 -10.523 -6.624 C5   MYP 37 
MYP C6   C6   C 0 1 Y N N 35.438 43.613 23.575 12.601 -10.352 -6.865 C6   MYP 38 
MYP S1   S1   S 0 1 N N N 32.675 40.834 24.542 9.105  -11.545 -5.269 S1   MYP 39 
MYP O1   O1   O 0 1 N N N 31.463 41.407 25.389 8.409  -11.312 -6.524 O1   MYP 40 
MYP O2   O2   O 0 1 N N N 33.709 40.304 25.620 8.958  -12.822 -4.591 O2   MYP 41 
MYP H231 1H23 H 0 0 N N N 36.830 31.132 17.142 1.060  -1.442  -0.918 H231 MYP 42 
MYP H211 1H21 H 0 0 N N N 37.114 32.540 19.539 0.469  -3.915  -1.647 H211 MYP 43 
MYP H212 2H21 H 0 0 N N N 37.209 34.231 19.425 0.400  -4.248  -3.380 H212 MYP 44 
MYP H221 1H22 H 0 0 N N N 37.025 34.217 16.938 1.100  -1.966  -3.930 H221 MYP 45 
MYP H222 2H22 H 0 0 N N N 38.271 33.160 17.418 -0.326 -1.916  -2.890 H222 MYP 46 
MYP H251 1H25 H 0 0 N N N 33.396 32.481 18.382 4.139  -3.535  -1.483 H251 MYP 47 
MYP H252 2H25 H 0 0 N N N 34.601 31.390 18.877 2.647  -3.477  -0.570 H252 MYP 48 
MYP H241 1H24 H 0 0 N N N 34.452 31.329 16.403 3.500  -1.188  -1.035 H241 MYP 49 
MYP H242 2H24 H 0 0 N N N 34.545 33.023 16.253 3.494  -1.518  -2.769 H242 MYP 50 
MYP H291 1H29 H 0 0 N N N 35.275 30.777 14.583 3.220  0.653   -1.291 H291 MYP 51 
MYP H292 2H29 H 0 0 N N N 36.718 29.992 15.005 1.768  0.776   -0.277 H292 MYP 52 
MYP H281 1H28 H 0 0 N N N 36.257 31.717 12.458 2.535  3.027   -0.912 H281 MYP 53 
MYP H282 2H28 H 0 0 N N N 36.444 30.024 12.497 2.499  2.620   -2.634 H282 MYP 54 
MYP H261 1H26 H 0 0 N N N 38.901 31.530 15.619 -0.470 0.366   -1.336 H261 MYP 55 
MYP H262 2H26 H 0 0 N N N 38.747 33.217 15.519 -0.530 -0.038  -3.064 H262 MYP 56 
MYP H271 1H27 H 0 0 N N N 39.843 32.328 13.442 0.332  2.221   -3.661 H271 MYP 57 
MYP H272 2H27 H 0 0 N N N 38.422 33.182 13.038 -1.104 2.357   -2.638 H272 MYP 58 
MYP HN2  HN2  H 0 1 N N N 32.829 33.914 18.826 4.797  -4.704  -2.682 HN2  MYP 59 
MYP H112 12H1 H 0 0 N N N 33.014 36.806 19.111 4.128  -7.011  -4.340 H112 MYP 60 
MYP H131 1H13 H 0 0 N N N 30.586 36.768 19.783 6.397  -5.103  -5.159 H131 MYP 61 
MYP H132 2H13 H 0 0 N N N 30.627 35.084 20.050 4.788  -4.867  -5.791 H132 MYP 62 
MYP H15  H15  H 0 1 N N N 32.339 36.872 17.198 7.722  -7.080  -5.802 H15  MYP 63 
MYP H19  H19  H 0 1 N N N 29.091 34.319 18.424 3.744  -6.440  -7.328 H19  MYP 64 
MYP H16  H16  H 0 1 N N N 31.701 36.528 14.800 8.122  -8.765  -7.568 H16  MYP 65 
MYP H18  H18  H 0 1 N N N 28.454 33.972 16.042 4.154  -8.127  -9.089 H18  MYP 66 
MYP H17  H17  H 0 1 N N N 29.764 35.078 14.226 6.342  -9.291  -9.213 H17  MYP 67 
MYP HN1  HN1  H 0 1 N N N 33.336 37.981 20.901 5.538  -8.646  -4.212 HN1  MYP 68 
MYP HC7  HC7  H 0 1 N N N 33.393 36.503 23.562 7.908  -8.402  -2.526 HC7  MYP 69 
MYP HC81 1HC8 H 0 0 N N N 34.871 38.492 24.335 5.548  -10.204 -1.782 HC81 MYP 70 
MYP HC82 2HC8 H 0 0 N N N 34.845 39.123 22.757 6.060  -8.784  -0.887 HC82 MYP 71 
MYP H101 1H10 H 0 0 N N N 37.384 38.088 24.265 5.848  -11.594 0.350  H101 MYP 72 
MYP H102 2H10 H 0 0 N N N 38.158 37.128 22.912 6.419  -10.154 1.216  H102 MYP 73 
MYP H103 3H10 H 0 0 N N N 37.426 38.795 22.712 7.431  -11.607 1.146  H103 MYP 74 
MYP HC91 1HC9 H 0 0 N N N 35.864 36.932 21.823 8.286  -9.913  -0.427 HC91 MYP 75 
MYP HC92 2HC9 H 0 0 N N N 35.822 36.226 23.376 7.713  -11.338 -1.297 HC92 MYP 76 
MYP HCM  HCM  H 0 1 N N N 32.117 39.962 22.041 9.560  -9.586  -3.880 HCM  MYP 77 
MYP HCT  HCT  H 0 1 N N N 31.518 37.954 24.362 6.745  -10.836 -4.077 HCT  MYP 78 
MYP HC1  HC1  H 0 1 N N N 35.344 45.157 22.064 14.600 -10.857 -6.238 HC1  MYP 79 
MYP HC2  HC2  H 0 1 N N N 33.021 44.566 21.356 13.841 -12.293 -4.363 HC2  MYP 80 
MYP HC3  HC3  H 0 1 N N N 31.822 42.690 22.456 11.427 -12.601 -3.934 HC3  MYP 81 
MYP HC5  HC5  H 0 1 N N N 35.284 42.007 24.998 10.516 -10.021 -7.263 HC5  MYP 82 
MYP HC6  HC6  H 0 1 N N N 36.461 43.879 23.891 12.933 -9.724  -7.686 HC6  MYP 83 
# 
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 
MYP N3  C21  SING N N 1  
MYP N3  C25  SING N N 2  
MYP N3  C20  SING N N 3  
MYP C23 C22  SING N N 4  
MYP C23 C24  SING N N 5  
MYP C23 N4   SING N N 6  
MYP C23 H231 SING N N 7  
MYP C21 C22  SING N N 8  
MYP C21 H211 SING N N 9  
MYP C21 H212 SING N N 10 
MYP C22 H221 SING N N 11 
MYP C22 H222 SING N N 12 
MYP C25 C24  SING N N 13 
MYP C25 H251 SING N N 14 
MYP C25 H252 SING N N 15 
MYP C24 H241 SING N N 16 
MYP C24 H242 SING N N 17 
MYP C20 O4   DOUB N N 18 
MYP C20 N2   SING N N 19 
MYP N4  C29  SING N N 20 
MYP N4  C26  SING N N 21 
MYP C29 C28  SING N N 22 
MYP C29 H291 SING N N 23 
MYP C29 H292 SING N N 24 
MYP C28 O5   SING N N 25 
MYP C28 H281 SING N N 26 
MYP C28 H282 SING N N 27 
MYP C26 C27  SING N N 28 
MYP C26 H261 SING N N 29 
MYP C26 H262 SING N N 30 
MYP C27 O5   SING N N 31 
MYP C27 H271 SING N N 32 
MYP C27 H272 SING N N 33 
MYP N2  C12  SING N N 34 
MYP N2  HN2  SING N N 35 
MYP C12 C13  SING N N 36 
MYP C12 C11  SING N N 37 
MYP C12 H112 SING N N 38 
MYP C13 C14  SING N N 39 
MYP C13 H131 SING N N 40 
MYP C13 H132 SING N N 41 
MYP C14 C15  DOUB Y N 42 
MYP C14 C19  SING Y N 43 
MYP C15 C16  SING Y N 44 
MYP C15 H15  SING N N 45 
MYP C19 C18  DOUB Y N 46 
MYP C19 H19  SING N N 47 
MYP C16 C17  DOUB Y N 48 
MYP C16 H16  SING N N 49 
MYP C18 C17  SING Y N 50 
MYP C18 H18  SING N N 51 
MYP C17 H17  SING N N 52 
MYP C11 O3   DOUB N N 53 
MYP C11 N1   SING N N 54 
MYP N1  C7   SING N N 55 
MYP N1  HN1  SING N N 56 
MYP C7  C8   SING N N 57 
MYP C7  CT   SING N N 58 
MYP C7  HC7  SING N N 59 
MYP C8  C9   SING N N 60 
MYP C8  HC81 SING N N 61 
MYP C8  HC82 SING N N 62 
MYP C10 C9   SING N N 63 
MYP C10 H101 SING N N 64 
MYP C10 H102 SING N N 65 
MYP C10 H103 SING N N 66 
MYP C9  HC91 SING N N 67 
MYP C9  HC92 SING N N 68 
MYP CM  CT   DOUB N E 69 
MYP CM  S1   SING N N 70 
MYP CM  HCM  SING N N 71 
MYP CT  HCT  SING N N 72 
MYP C4  C3   DOUB Y N 73 
MYP C4  C5   SING Y N 74 
MYP C4  S1   SING N N 75 
MYP C1  C2   DOUB Y N 76 
MYP C1  C6   SING Y N 77 
MYP C1  HC1  SING N N 78 
MYP C2  C3   SING Y N 79 
MYP C2  HC2  SING N N 80 
MYP C3  HC3  SING N N 81 
MYP C5  C6   DOUB Y N 82 
MYP C5  HC5  SING N N 83 
MYP C6  HC6  SING N N 84 
MYP S1  O1   DOUB N N 85 
MYP S1  O2   DOUB N N 86 
# 
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 
MYP SMILES           ACDLabs              10.04 O=S(=O)(c1ccccc1)/C=C/C(NC(=O)C(NC(=O)N3CCC(N2CCOCC2)CC3)Cc4ccccc4)CCC 
MYP InChI            InChI                1.02b 
InChI=1/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/t26-,29-/m0/s1/f/h32-33H 
MYP InChIKey         InChI                1.02b OFBHNKJTHNHXQT-DVHGKXDNDD 
MYP SMILES_CANONICAL CACTVS               3.341 CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CC[C@@H](CC2)N3CCOCC3)/C=C/[S](=O)(=O)c4ccccc4 
MYP SMILES           CACTVS               3.341 CCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CC[CH](CC2)N3CCOCC3)C=C[S](=O)(=O)c4ccccc4 
MYP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC[C@@H](C=CS(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCC(CC3)N4CCOCC4 
MYP SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(C=CS(=O)(=O)c1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)N3CCC(CC3)N4CCOCC4 
# 
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 
MYP "SYSTEMATIC NAME" ACDLabs              10.04 Nalpha-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl}-L-phenylalaninamide       
MYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-morpholin-4-yl-N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-(phenylsulfonyl)hex-1-en-3-yl]amino]propan-2-yl]piperidine-1-carboxamide 
# 
