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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 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 N N N -5.842  -3.487 -17.662 1.361  -0.100 0.318  C3  2EV 3  
2EV C4  C4  C  0 1 N N S N N N -7.042  -2.579 -18.046 0.806  -1.437 0.881  C4  2EV 4  
2EV C5  C5  C  0 1 N N N 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 N 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 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 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 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 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 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 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 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 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 N 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 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 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 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 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 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 N 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 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 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 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 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 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 N 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 N 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 N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
2EV "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            2EV 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C14 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
