data_6EH # _chem_comp.id 6EH _chem_comp.name "Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-22 _chem_comp.pdbx_modified_date 2016-05-13 _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 425.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6EH _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 5IVQ _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 6EH C2 C1 C 0 1 N N N -14.383 19.777 -5.559 -7.955 -0.555 0.496 C2 6EH 1 6EH C3 C2 C 0 1 N N N -16.042 17.984 -4.879 -6.800 1.457 -0.191 C3 6EH 2 6EH C11 C3 C 0 1 N N N -26.794 15.127 -4.637 4.829 3.907 1.020 C11 6EH 3 6EH C12 C4 C 0 1 N N N -21.644 17.059 -3.079 2.194 -0.410 0.309 C12 6EH 4 6EH C13 C5 C 0 1 Y N N -20.646 18.175 -3.028 3.512 -1.075 0.009 C13 6EH 5 6EH C15 C6 C 0 1 Y N N -19.408 17.905 -2.481 4.512 -1.089 0.962 C15 6EH 6 6EH C18 C7 C 0 1 Y N N -19.975 20.439 -3.365 4.930 -2.283 -1.496 C18 6EH 7 6EH C20 C8 C 0 1 Y N N -23.617 17.984 -1.785 0.490 -1.708 1.605 C20 6EH 8 6EH C21 C9 C 0 1 Y N N -24.430 18.004 -0.664 -0.502 -2.667 1.686 C21 6EH 9 6EH C22 C10 C 0 1 Y N N -24.158 17.143 0.375 -0.869 -3.378 0.558 C22 6EH 10 6EH C C11 C 0 1 N N R -16.687 18.208 -6.231 -5.538 0.630 -0.450 C 6EH 11 6EH N N1 N 0 1 N N N -14.628 18.451 -4.916 -7.985 0.612 -0.398 N 6EH 12 6EH O O1 O 0 1 N N N -16.487 19.576 -6.621 -5.542 -0.516 0.405 O 6EH 13 6EH C1 C12 C 0 1 N N N -15.098 19.779 -6.895 -6.681 -1.362 0.230 C1 6EH 14 6EH C4 C13 C 0 1 N N N -21.335 16.398 -5.463 0.617 1.353 -0.435 C4 6EH 15 6EH O5 O2 O 0 1 N N N -20.828 15.282 -5.421 0.713 2.474 0.018 O5 6EH 16 6EH C6 C14 C 0 1 N N S -22.325 16.863 -4.433 1.856 0.581 -0.807 C6 6EH 17 6EH N7 N2 N 0 1 N N N -23.320 15.806 -4.402 2.974 1.510 -0.989 N7 6EH 18 6EH C8 C15 C 0 1 N N N -24.657 16.092 -4.582 3.386 2.278 0.038 C8 6EH 19 6EH O9 O3 O 0 1 N N N -25.112 17.205 -4.832 2.892 2.136 1.139 O9 6EH 20 6EH O10 O4 O 0 1 N N N -25.389 14.940 -4.464 4.346 3.202 -0.155 O10 6EH 21 6EH C14 C16 C 0 1 Y N N -22.549 17.108 -1.881 1.112 -1.456 0.396 C14 6EH 22 6EH C16 C17 C 0 1 Y N N -18.440 18.881 -2.394 5.722 -1.699 0.687 C16 6EH 23 6EH C17 C18 C 0 1 Y N N -18.732 20.150 -2.839 5.931 -2.296 -0.543 C17 6EH 24 6EH C19 C19 C 0 1 Y N N -20.937 19.454 -3.468 3.719 -1.677 -1.219 C19 6EH 25 6EH C23 C20 C 0 1 Y N N -23.086 16.273 0.294 -0.244 -3.129 -0.650 C23 6EH 26 6EH C24 C21 C 0 1 Y N N -22.281 16.247 -0.831 0.740 -2.162 -0.732 C24 6EH 27 6EH N25 N3 N 0 1 N N N -21.093 17.373 -6.416 -0.600 0.798 -0.607 N25 6EH 28 6EH C26 C22 C 0 1 N N N -20.088 17.193 -7.451 -1.805 1.549 -0.245 C26 6EH 29 6EH C27 C23 C 0 1 N N N -18.926 18.157 -7.340 -3.042 0.697 -0.536 C27 6EH 30 6EH C28 C24 C 0 1 N N N -18.162 17.960 -6.048 -4.301 1.481 -0.159 C28 6EH 31 6EH H1 H1 H 0 1 N N N -13.304 19.926 -5.711 -7.963 -0.219 1.533 H1 6EH 32 6EH H2 H2 H 0 1 N N N -14.778 20.582 -4.921 -8.828 -1.180 0.309 H2 6EH 33 6EH H3 H3 H 0 1 N N N -16.594 18.548 -4.112 -6.790 1.825 0.835 H3 6EH 34 6EH H4 H4 H 0 1 N N N -16.067 16.912 -4.635 -6.831 2.301 -0.880 H4 6EH 35 6EH H5 H5 H 0 1 N N N -27.309 14.161 -4.528 4.020 4.501 1.445 H5 6EH 36 6EH H6 H6 H 0 1 N N N -27.167 15.829 -3.877 5.177 3.185 1.759 H6 6EH 37 6EH H7 H7 H 0 1 N N N -26.989 15.535 -5.640 5.652 4.563 0.737 H7 6EH 38 6EH H8 H8 H 0 1 N N N -21.047 16.146 -2.939 2.263 0.122 1.258 H8 6EH 39 6EH H9 H9 H 0 1 N N N -19.195 16.912 -2.115 4.350 -0.622 1.923 H9 6EH 40 6EH H10 H10 H 0 1 N N N -20.197 21.442 -3.698 5.093 -2.749 -2.457 H10 6EH 41 6EH H11 H11 H 0 1 N N N -23.820 18.664 -2.599 0.777 -1.153 2.486 H11 6EH 42 6EH H12 H12 H 0 1 N N N -25.266 18.686 -0.606 -0.990 -2.861 2.629 H12 6EH 43 6EH H13 H13 H 0 1 N N N -24.783 17.147 1.256 -1.644 -4.127 0.621 H13 6EH 44 6EH H14 H14 H 0 1 N N N -16.270 17.512 -6.974 -5.522 0.308 -1.491 H14 6EH 45 6EH H15 H15 H 0 1 N N N -14.095 17.768 -5.415 -8.062 0.326 -1.363 H15 6EH 46 6EH H17 H17 H 0 1 N N N -14.715 18.967 -7.531 -6.626 -2.196 0.929 H17 6EH 47 6EH H18 H18 H 0 1 N N N -14.949 20.743 -7.403 -6.698 -1.743 -0.791 H18 6EH 48 6EH H19 H19 H 0 1 N N N -22.780 17.811 -4.755 1.681 0.037 -1.735 H19 6EH 49 6EH H20 H20 H 0 1 N N N -23.033 14.861 -4.248 3.417 1.572 -1.850 H20 6EH 50 6EH H21 H21 H 0 1 N N N -17.467 18.654 -1.983 6.504 -1.709 1.431 H21 6EH 51 6EH H22 H22 H 0 1 N N N -17.983 20.926 -2.776 6.877 -2.769 -0.760 H22 6EH 52 6EH H23 H23 H 0 1 N N N -21.906 19.680 -3.888 2.937 -1.667 -1.964 H23 6EH 53 6EH H24 H24 H 0 1 N N N -22.875 15.607 1.118 -0.531 -3.684 -1.530 H24 6EH 54 6EH H25 H25 H 0 1 N N N -21.450 15.560 -0.889 1.225 -1.964 -1.677 H25 6EH 55 6EH H26 H26 H 0 1 N N N -21.622 18.221 -6.392 -0.677 -0.098 -0.969 H26 6EH 56 6EH H27 H27 H 0 1 N N N -20.567 17.337 -8.430 -1.775 1.795 0.816 H27 6EH 57 6EH H28 H28 H 0 1 N N N -19.697 16.167 -7.382 -1.850 2.467 -0.831 H28 6EH 58 6EH H29 H29 H 0 1 N N N -18.244 17.993 -8.187 -3.072 0.451 -1.598 H29 6EH 59 6EH H30 H30 H 0 1 N N N -19.312 19.187 -7.374 -2.997 -0.221 0.049 H30 6EH 60 6EH H31 H31 H 0 1 N N N -18.551 18.660 -5.294 -4.346 2.400 -0.744 H31 6EH 61 6EH H32 H32 H 0 1 N N N -18.310 16.927 -5.700 -4.271 1.728 0.902 H32 6EH 62 # 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 6EH C26 C27 SING N N 1 6EH C26 N25 SING N N 2 6EH C27 C28 SING N N 3 6EH C1 O SING N N 4 6EH C1 C2 SING N N 5 6EH O C SING N N 6 6EH N25 C4 SING N N 7 6EH C C28 SING N N 8 6EH C C3 SING N N 9 6EH C2 N SING N N 10 6EH C4 O5 DOUB N N 11 6EH C4 C6 SING N N 12 6EH N C3 SING N N 13 6EH O9 C8 DOUB N N 14 6EH C11 O10 SING N N 15 6EH C8 O10 SING N N 16 6EH C8 N7 SING N N 17 6EH C6 N7 SING N N 18 6EH C6 C12 SING N N 19 6EH C19 C18 DOUB Y N 20 6EH C19 C13 SING Y N 21 6EH C18 C17 SING Y N 22 6EH C12 C13 SING N N 23 6EH C12 C14 SING N N 24 6EH C13 C15 DOUB Y N 25 6EH C17 C16 DOUB Y N 26 6EH C15 C16 SING Y N 27 6EH C14 C20 DOUB Y N 28 6EH C14 C24 SING Y N 29 6EH C20 C21 SING Y N 30 6EH C24 C23 DOUB Y N 31 6EH C21 C22 DOUB Y N 32 6EH C23 C22 SING Y N 33 6EH C2 H1 SING N N 34 6EH C2 H2 SING N N 35 6EH C3 H3 SING N N 36 6EH C3 H4 SING N N 37 6EH C11 H5 SING N N 38 6EH C11 H6 SING N N 39 6EH C11 H7 SING N N 40 6EH C12 H8 SING N N 41 6EH C15 H9 SING N N 42 6EH C18 H10 SING N N 43 6EH C20 H11 SING N N 44 6EH C21 H12 SING N N 45 6EH C22 H13 SING N N 46 6EH C H14 SING N N 47 6EH N H15 SING N N 48 6EH C1 H17 SING N N 49 6EH C1 H18 SING N N 50 6EH C6 H19 SING N N 51 6EH N7 H20 SING N N 52 6EH C16 H21 SING N N 53 6EH C17 H22 SING N N 54 6EH C19 H23 SING N N 55 6EH C23 H24 SING N N 56 6EH C24 H25 SING N N 57 6EH N25 H26 SING N N 58 6EH C26 H27 SING N N 59 6EH C26 H28 SING N N 60 6EH C27 H29 SING N N 61 6EH C27 H30 SING N N 62 6EH C28 H31 SING N N 63 6EH C28 H32 SING N N 64 # 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 6EH SMILES ACDLabs 12.01 "C3NCC(CCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(OC)=O)OC3" 6EH InChI InChI 1.03 "InChI=1S/C24H31N3O4/c1-30-24(29)27-22(23(28)26-14-8-13-20-17-25-15-16-31-20)21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,20-22,25H,8,13-17H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m1/s1" 6EH InChIKey InChI 1.03 JLOXTJQCNGOWCO-IRLDBZIGSA-N 6EH SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCC[C@@H]3CNCCO3" 6EH SMILES CACTVS 3.385 "COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCC[CH]3CNCCO3" 6EH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCC[C@@H]3CNCCO3" 6EH SMILES "OpenEye OEToolkits" 2.0.4 "COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)NCCCC3CNCCO3" # 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 6EH "SYSTEMATIC NAME" ACDLabs 12.01 "Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide" 6EH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl ~{N}-[(2~{S})-1-[3-[(2~{R})-morpholin-2-yl]propylamino]-1-oxidanylidene-3,3-diphenyl-propan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6EH "Create component" 2016-03-22 RCSB 6EH "Initial release" 2016-05-18 RCSB #