data_2EV # _chem_comp.id 2EV _chem_comp.name "(3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 Cl 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 2014-08-15 _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 442.917 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2EV _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 4MZS _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 2EV S1 S1 S 0 1 N N N -4.873 0.259 -17.852 -2.184 1.195 1.555 S1 2EV 1 2EV N2 N2 N 0 1 N N N -5.134 -1.291 -18.399 -0.785 0.351 1.283 N2 2EV 2 2EV C3 C3 C 0 1 N N S -5.842 -3.487 -17.662 1.361 -0.100 0.318 C3 2EV 3 2EV C4 C4 C 0 1 N N S -7.042 -2.579 -18.046 0.806 -1.437 0.881 C4 2EV 4 2EV C5 C5 C 0 1 N N N -6.027 -4.247 -16.361 2.839 0.024 0.585 C5 2EV 5 2EV C6 C6 C 0 1 Y N N -3.104 0.455 -17.841 -2.749 1.786 -0.006 C6 2EV 6 2EV C7 C7 C 0 1 N N N -4.673 -2.470 -17.629 0.559 0.938 1.141 C7 2EV 7 2EV C8 C8 C 0 1 N N N -6.367 -1.692 -19.093 -0.678 -1.110 1.150 C8 2EV 8 2EV N9 N9 N 0 1 N N N -5.281 -5.361 -16.067 3.483 1.171 0.290 N9 2EV 9 2EV C10 C10 C 0 1 N N N -8.203 -3.351 -18.629 0.936 -2.540 -0.138 C10 2EV 10 2EV N11 N11 N 0 1 N N N -12.437 -3.328 -20.173 -0.823 -6.780 -0.884 N11 2EV 11 2EV O12 O12 O 0 1 N N N -5.445 1.143 -18.809 -3.146 0.246 1.997 O12 2EV 12 2EV O13 O13 O 0 1 N N N -5.300 0.227 -16.504 -1.820 2.342 2.311 O13 2EV 13 2EV C14 C14 C 0 1 N N N -11.233 -2.985 -19.855 0.091 -6.137 -0.260 C14 2EV 14 2EV C15 C15 C 0 1 Y N N -2.318 0.583 -18.998 -3.200 0.893 -0.961 C15 2EV 15 2EV O16 O16 O 0 1 N N N -6.902 -3.884 -15.589 3.449 -0.908 1.065 O16 2EV 16 2EV O17 O17 O 0 1 N N N -8.030 -4.234 -19.465 1.425 -2.307 -1.224 O17 2EV 17 2EV N18 N18 N 0 1 N N N -9.442 -2.983 -18.223 0.510 -3.784 0.157 N18 2EV 18 2EV O19 O19 O 0 1 N N N -4.466 -7.976 -15.811 4.900 3.011 -1.179 O19 2EV 19 2EV CL1 CL1 CL 0 0 N N N -2.989 0.558 -20.582 -3.212 -0.810 -0.623 CL1 2EV 20 2EV C21 C21 C 0 1 Y N N -2.448 0.419 -16.623 -2.745 3.141 -0.274 C21 2EV 21 2EV C22 C22 C 0 1 N N N -4.187 -5.867 -16.940 2.763 2.317 -0.287 C22 2EV 22 2EV C23 C23 C 0 1 N N N -5.489 -6.065 -14.776 4.925 1.316 0.542 C23 2EV 23 2EV C24 C24 C 0 1 N N N -10.647 -3.663 -18.693 0.637 -4.856 -0.834 C24 2EV 24 2EV C25 C25 C 0 1 N N N -5.602 -7.572 -15.041 5.589 1.839 -0.737 C25 2EV 25 2EV C26 C26 C 0 1 N N N -4.311 -7.391 -17.109 3.527 2.793 -1.527 C26 2EV 26 2EV C27 C27 C 0 1 Y N N -0.935 0.705 -18.934 -3.643 1.357 -2.187 C27 2EV 27 2EV C28 C28 C 0 1 Y N N -1.068 0.562 -16.564 -3.189 3.605 -1.498 C28 2EV 28 2EV C29 C29 C 0 1 Y N N -0.302 0.691 -17.706 -3.634 2.713 -2.456 C29 2EV 29 2EV H1 H1 H 0 1 N N N -5.665 -4.204 -18.478 1.149 -0.004 -0.747 H1 2EV 30 2EV H2 H2 H 0 1 N N N -7.363 -1.982 -17.180 1.315 -1.707 1.806 H2 2EV 31 2EV H3 H3 H 0 1 N N N -3.776 -2.904 -18.095 0.504 1.886 0.605 H3 2EV 32 2EV H4 H4 H 0 1 N N N -4.445 -2.184 -16.592 1.016 1.082 2.120 H4 2EV 33 2EV H5 H5 H 0 1 N N N -6.989 -0.819 -19.340 -1.002 -1.591 2.073 H5 2EV 34 2EV H6 H6 H 0 1 N N N -6.144 -2.255 -20.011 -1.291 -1.452 0.316 H6 2EV 35 2EV H7 H7 H 0 1 N N N -12.802 -4.028 -19.559 -1.164 -6.441 -1.726 H7 2EV 36 2EV H8 H8 H 0 1 N N N -10.687 -2.239 -20.414 0.471 -6.514 0.678 H8 2EV 37 2EV H9 H9 H 0 1 N N N -9.535 -2.222 -17.581 0.120 -3.970 1.025 H9 2EV 38 2EV H10 H10 H 0 1 N N N -3.013 0.279 -15.713 -2.397 3.839 0.474 H10 2EV 39 2EV H11 H11 H 0 1 N N N -3.216 -5.629 -16.482 1.755 2.012 -0.571 H11 2EV 40 2EV H12 H12 H 0 1 N N N -4.255 -5.384 -17.926 2.710 3.123 0.444 H12 2EV 41 2EV H13 H13 H 0 1 N N N -4.636 -5.871 -14.109 5.087 2.023 1.355 H13 2EV 42 2EV H14 H14 H 0 1 N N N -6.414 -5.703 -14.304 5.351 0.348 0.807 H14 2EV 43 2EV H15 H15 H 0 1 N N N -11.387 -3.680 -17.879 1.688 -4.991 -1.090 H15 2EV 44 2EV H16 H16 H 0 1 N N N -10.388 -4.694 -18.975 0.076 -4.591 -1.730 H16 2EV 45 2EV H17 H17 H 0 1 N N N -6.525 -7.784 -15.600 5.536 1.072 -1.511 H17 2EV 46 2EV H18 H18 H 0 1 N N N -5.618 -8.118 -14.086 6.632 2.083 -0.537 H18 2EV 47 2EV H19 H19 H 0 1 N N N -5.188 -7.626 -17.730 3.090 3.724 -1.890 H19 2EV 48 2EV H20 H20 H 0 1 N N N -3.404 -7.787 -17.590 3.467 2.034 -2.307 H20 2EV 49 2EV H21 H21 H 0 1 N N N -0.357 0.810 -19.841 -3.996 0.661 -2.933 H21 2EV 50 2EV H22 H22 H 0 1 N N N -0.581 0.573 -15.600 -3.186 4.665 -1.707 H22 2EV 51 2EV H23 H23 H 0 1 N N N 0.772 0.779 -17.640 -3.980 3.076 -3.412 H23 2EV 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 2EV CL1 C15 SING N N 1 2EV N11 C14 DOUB N N 2 2EV C14 C24 SING N N 3 2EV O17 C10 DOUB N N 4 2EV C8 N2 SING N N 5 2EV C8 C4 SING N N 6 2EV C15 C27 DOUB Y N 7 2EV C15 C6 SING Y N 8 2EV C27 C29 SING Y N 9 2EV O12 S1 DOUB N N 10 2EV C24 N18 SING N N 11 2EV C10 N18 SING N N 12 2EV C10 C4 SING N N 13 2EV N2 S1 SING N N 14 2EV N2 C7 SING N N 15 2EV C4 C3 SING N N 16 2EV S1 C6 SING N N 17 2EV S1 O13 DOUB N N 18 2EV C6 C21 DOUB Y N 19 2EV C29 C28 DOUB Y N 20 2EV C3 C7 SING N N 21 2EV C3 C5 SING N N 22 2EV C26 C22 SING N N 23 2EV C26 O19 SING N N 24 2EV C22 N9 SING N N 25 2EV C21 C28 SING Y N 26 2EV C5 N9 SING N N 27 2EV C5 O16 DOUB N N 28 2EV N9 C23 SING N N 29 2EV O19 C25 SING N N 30 2EV C25 C23 SING N N 31 2EV C3 H1 SING N N 32 2EV C4 H2 SING N N 33 2EV C7 H3 SING N N 34 2EV C7 H4 SING N N 35 2EV C8 H5 SING N N 36 2EV C8 H6 SING N N 37 2EV N11 H7 SING N N 38 2EV C14 H8 SING N N 39 2EV N18 H9 SING N N 40 2EV C21 H10 SING N N 41 2EV C22 H11 SING N N 42 2EV C22 H12 SING N N 43 2EV C23 H13 SING N N 44 2EV C23 H14 SING N N 45 2EV C24 H15 SING N N 46 2EV C24 H16 SING N N 47 2EV C25 H17 SING N N 48 2EV C25 H18 SING N N 49 2EV C26 H19 SING N N 50 2EV C26 H20 SING N N 51 2EV C27 H21 SING N N 52 2EV C28 H22 SING N N 53 2EV C29 H23 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 2EV SMILES ACDLabs 12.01 "O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2Cl)C3" 2EV InChI InChI 1.03 "InChI=1S/C18H23ClN4O5S/c19-15-3-1-2-4-16(15)29(26,27)23-11-13(17(24)21-6-5-20)14(12-23)18(25)22-7-9-28-10-8-22/h1-5,13-14,20H,6-12H2,(H,21,24)/b20-5+/t13-,14-/m1/s1" 2EV InChIKey InChI 1.03 PZXUNWUKBPZQOX-HASADGDUSA-N 2EV SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1[S](=O)(=O)N2C[C@H]([C@@H](C2)C(=O)N3CCOCC3)C(=O)NCC=N" 2EV SMILES CACTVS 3.385 "Clc1ccccc1[S](=O)(=O)N2C[CH]([CH](C2)C(=O)N3CCOCC3)C(=O)NCC=N" 2EV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/CNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)S(=O)(=O)c3ccccc3Cl" 2EV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)S(=O)(=O)N2CC(C(C2)C(=O)N3CCOCC3)C(=O)NCC=N)Cl" # 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 2EV "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide" 2EV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4S)-N-(2-azanylideneethyl)-1-(2-chlorophenyl)sulfonyl-4-morpholin-4-ylcarbonyl-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 2EV "Create component" 2013-10-01 RCSB 2EV "Initial release" 2014-08-20 RCSB #