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 2011-06-04 _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 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" MYP InChI InChI 1.03 "InChI=1S/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" MYP InChIKey InChI 1.03 OFBHNKJTHNHXQT-WNJJXGMVSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MYP "Create component" 2002-10-07 RCSB MYP "Modify descriptor" 2011-06-04 RCSB #