data_2EW # _chem_comp.id 2EW _chem_comp.name "(3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 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 2013-10-01 _chem_comp.pdbx_modified_date 2014-09-05 _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 408.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2EW _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 4MZO _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 2EW S1 S1 S 0 1 N N N -18.513 -19.359 -30.053 -2.357 -1.316 -1.470 S1 2EW 1 2EW N2 N2 N 0 1 N N N -18.878 -17.770 -29.916 -1.002 -0.395 -1.226 N2 2EW 2 2EW C3 C3 C 0 1 N N S -18.032 -15.612 -30.695 1.131 0.179 -0.299 C3 2EW 3 2EW C4 C4 C 0 1 N N S -18.988 -16.199 -31.760 0.495 1.479 -0.861 C4 2EW 4 2EW C5 C5 C 0 1 N N N -16.726 -15.134 -31.221 2.609 0.133 -0.588 C5 2EW 5 2EW C6 C6 C 0 1 N N N -17.727 -16.824 -29.815 0.374 -0.908 -1.102 C6 2EW 6 2EW C7 C7 C 0 1 N N N -19.833 -17.150 -30.870 -0.973 1.069 -1.105 C7 2EW 7 2EW N8 N8 N 0 1 N N N -15.929 -14.265 -30.566 3.319 -0.975 -0.295 N8 2EW 8 2EW C9 C9 C 0 1 N N N -19.831 -15.157 -32.429 0.576 2.596 0.147 C9 2EW 9 2EW N10 N10 N 0 1 N N N -22.704 -14.012 -35.641 -1.592 6.613 1.035 N10 2EW 10 2EW O11 O11 O 0 1 N N N -19.765 -20.014 -30.005 -3.322 -0.461 -2.066 O11 2EW 11 2EW O12 O12 O 0 1 N N N -17.597 -19.317 -31.154 -1.916 -2.527 -2.070 O12 2EW 12 2EW C13 C13 C 0 1 Y N N -17.685 -19.741 -28.546 -2.987 -1.748 0.118 C13 2EW 13 2EW C14 C14 C 0 1 N N N -22.024 -14.602 -34.707 -0.661 6.075 0.342 C14 2EW 14 2EW O15 O15 O 0 1 N N N -16.426 -15.531 -32.325 3.161 1.093 -1.084 O15 2EW 15 2EW O16 O16 O 0 1 N N N -20.268 -14.153 -31.818 1.169 2.428 1.192 O16 2EW 16 2EW N17 N17 N 0 1 N N N -19.947 -15.319 -33.780 -0.010 3.782 -0.111 N17 2EW 17 2EW O18 O18 O 0 1 N N N -14.853 -11.798 -29.917 4.857 -2.725 1.165 O18 2EW 18 2EW C19 C19 C 0 1 N N N -14.614 -13.870 -31.258 2.671 -2.154 0.301 C19 2EW 19 2EW C20 C20 C 0 1 N N N -16.234 -13.736 -29.188 4.763 -1.044 -0.568 C20 2EW 20 2EW C21 C21 C 0 1 N N N -20.570 -14.442 -34.701 0.070 4.867 0.869 C21 2EW 21 2EW C22 C22 C 0 1 N N N -16.041 -12.214 -29.208 5.474 -1.520 0.704 C22 2EW 22 2EW C23 C23 C 0 1 N N N -14.620 -12.315 -31.235 3.479 -2.579 1.533 C23 2EW 23 2EW C24 C24 C 0 1 Y N N -18.486 -19.795 -27.404 -2.556 -2.904 0.741 C24 2EW 24 2EW C25 C25 C 0 1 Y N N -16.302 -19.928 -28.533 -3.907 -0.927 0.743 C25 2EW 25 2EW C26 C26 C 0 1 Y N N -15.681 -20.178 -27.326 -4.402 -1.266 1.988 C26 2EW 26 2EW C27 C27 C 0 1 Y N N -17.870 -20.071 -26.190 -3.051 -3.243 1.987 C27 2EW 27 2EW C28 C28 C 0 1 Y N N -16.483 -20.252 -26.190 -3.976 -2.425 2.609 C28 2EW 28 2EW H1 H1 H 0 1 N N N -18.540 -14.828 -30.114 0.941 0.079 0.770 H1 2EW 29 2EW H2 H2 H 0 1 N N N -18.420 -16.780 -32.502 0.975 1.767 -1.796 H2 2EW 30 2EW H3 H3 H 0 1 N N N -16.807 -17.317 -30.164 0.379 -1.853 -0.559 H3 2EW 31 2EW H4 H4 H 0 1 N N N -17.598 -16.504 -28.771 0.823 -1.033 -2.087 H4 2EW 32 2EW H5 H5 H 0 1 N N N -20.603 -16.582 -30.326 -1.338 1.528 -2.024 H5 2EW 33 2EW H6 H6 H 0 1 N N N -20.315 -17.923 -31.486 -1.589 1.382 -0.262 H6 2EW 34 2EW H7 H7 H 0 1 N N N -22.115 -13.499 -36.266 -1.827 6.244 1.900 H7 2EW 35 2EW H8 H8 H 0 1 N N N -22.519 -15.196 -33.953 -0.399 6.487 -0.622 H8 2EW 36 2EW H9 H9 H 0 1 N N N -19.546 -16.152 -34.162 -0.484 3.917 -0.947 H9 2EW 37 2EW H10 H10 H 0 1 N N N -14.590 -14.244 -32.292 1.653 -1.902 0.599 H10 2EW 38 2EW H11 H11 H 0 1 N N N -13.749 -14.265 -30.705 2.651 -2.968 -0.423 H11 2EW 39 2EW H12 H12 H 0 1 N N N -17.273 -13.977 -28.918 4.951 -1.748 -1.379 H12 2EW 40 2EW H13 H13 H 0 1 N N N -15.550 -14.189 -28.455 5.132 -0.056 -0.847 H13 2EW 41 2EW H14 H14 H 0 1 N N N -20.185 -14.653 -35.710 1.115 5.123 1.045 H14 2EW 42 2EW H15 H15 H 0 1 N N N -20.327 -13.405 -34.425 -0.388 4.546 1.805 H15 2EW 43 2EW H16 H16 H 0 1 N N N -15.971 -11.857 -28.170 5.391 -0.752 1.473 H16 2EW 44 2EW H17 H17 H 0 1 N N N -16.916 -11.757 -29.694 6.525 -1.709 0.489 H17 2EW 45 2EW H18 H18 H 0 1 N N N -13.645 -11.951 -31.592 3.098 -3.528 1.909 H18 2EW 46 2EW H19 H19 H 0 1 N N N -15.414 -11.953 -31.904 3.389 -1.817 2.308 H19 2EW 47 2EW H20 H20 H 0 1 N N N -19.551 -19.627 -27.463 -1.834 -3.543 0.255 H20 2EW 48 2EW H21 H21 H 0 1 N N N -15.730 -19.878 -29.448 -4.240 -0.022 0.258 H21 2EW 49 2EW H22 H22 H 0 1 N N N -14.611 -20.311 -27.265 -5.120 -0.624 2.477 H22 2EW 50 2EW H23 H23 H 0 1 N N N -18.443 -20.143 -25.277 -2.714 -4.146 2.474 H23 2EW 51 2EW H24 H24 H 0 1 N N N -16.002 -20.463 -25.246 -4.362 -2.690 3.583 H24 2EW 52 # 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 2EW N10 C14 DOUB N N 1 2EW C14 C21 SING N N 2 2EW C21 N17 SING N N 3 2EW N17 C9 SING N N 4 2EW C9 O16 DOUB N N 5 2EW C9 C4 SING N N 6 2EW O15 C5 DOUB N N 7 2EW C4 C7 SING N N 8 2EW C4 C3 SING N N 9 2EW C19 C23 SING N N 10 2EW C19 N8 SING N N 11 2EW C23 O18 SING N N 12 2EW C5 C3 SING N N 13 2EW C5 N8 SING N N 14 2EW O12 S1 DOUB N N 15 2EW C7 N2 SING N N 16 2EW C3 C6 SING N N 17 2EW N8 C20 SING N N 18 2EW S1 O11 DOUB N N 19 2EW S1 N2 SING N N 20 2EW S1 C13 SING N N 21 2EW O18 C22 SING N N 22 2EW N2 C6 SING N N 23 2EW C22 C20 SING N N 24 2EW C13 C25 DOUB Y N 25 2EW C13 C24 SING Y N 26 2EW C25 C26 SING Y N 27 2EW C24 C27 DOUB Y N 28 2EW C26 C28 DOUB Y N 29 2EW C27 C28 SING Y N 30 2EW C3 H1 SING N N 31 2EW C4 H2 SING N N 32 2EW C6 H3 SING N N 33 2EW C6 H4 SING N N 34 2EW C7 H5 SING N N 35 2EW C7 H6 SING N N 36 2EW N10 H7 SING N N 37 2EW C14 H8 SING N N 38 2EW N17 H9 SING N N 39 2EW C19 H10 SING N N 40 2EW C19 H11 SING N N 41 2EW C20 H12 SING N N 42 2EW C20 H13 SING N N 43 2EW C21 H14 SING N N 44 2EW C21 H15 SING N N 45 2EW C22 H16 SING N N 46 2EW C22 H17 SING N N 47 2EW C23 H18 SING N N 48 2EW C23 H19 SING N N 49 2EW C24 H20 SING N N 50 2EW C25 H21 SING N N 51 2EW C26 H22 SING N N 52 2EW C27 H23 SING N N 53 2EW C28 H24 SING N N 54 # 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 2EW SMILES ACDLabs 12.01 "O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2)C3" 2EW InChI InChI 1.03 "InChI=1S/C18H24N4O5S/c19-6-7-20-17(23)15-12-22(28(25,26)14-4-2-1-3-5-14)13-16(15)18(24)21-8-10-27-11-9-21/h1-6,15-16,19H,7-13H2,(H,20,23)/b19-6+/t15-,16-/m1/s1" 2EW InChIKey InChI 1.03 WRVODTAPCBNKHV-DRTXVBNMSA-N 2EW SMILES_CANONICAL CACTVS 3.385 "N=CCNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3" 2EW SMILES CACTVS 3.385 "N=CCNC(=O)[CH]1CN(C[CH]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3" 2EW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/CNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)S(=O)(=O)c3ccccc3" 2EW SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)N2CC(C(C2)C(=O)N3CCOCC3)C(=O)NCC=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 2EW "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide" 2EW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4S)-N-(2-azanylideneethyl)-4-morpholin-4-ylcarbonyl-1-(phenylsulfonyl)pyrrolidine-3-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 2EW "Create component" 2013-10-01 RCSB 2EW "Initial release" 2014-09-10 RCSB #