data_7CO
# 
_chem_comp.id                                    7CO 
_chem_comp.name                                  "2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 F2 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-04 
_chem_comp.pdbx_modified_date                    2017-08-04 
_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                        352.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7CO 
_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        5TI6 
_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 
7CO C13  C1  C 0 1 Y N N 48.949 36.657 77.635 0.975  0.549  -0.807 C13  7CO 1  
7CO C17  C2  C 0 1 N N N 48.940 39.929 80.333 4.312  -2.232 -1.219 C17  7CO 2  
7CO C21  C3  C 0 1 Y N N 51.190 37.293 76.967 2.507  1.836  0.525  C21  7CO 3  
7CO C22  C4  C 0 1 Y N N 51.200 36.268 76.000 1.568  2.843  0.636  C22  7CO 4  
7CO O01  O1  O 0 1 N N N 45.733 36.280 77.728 -3.642 0.989  -1.303 O01  7CO 5  
7CO S02  S1  S 0 1 N N N 46.196 35.417 76.457 -2.551 1.079  -0.396 S02  7CO 6  
7CO C03  C5  C 0 1 Y N N 46.316 36.526 75.090 -2.321 -0.536 0.268  C03  7CO 7  
7CO C04  C6  C 0 1 Y N N 46.065 37.907 75.213 -1.717 -0.698 1.503  C04  7CO 8  
7CO F05  F1  F 0 1 N N N 45.714 38.445 76.350 -1.305 0.384  2.200  F05  7CO 9  
7CO C06  C7  C 0 1 Y N N 46.205 38.730 74.078 -1.537 -1.968 2.024  C06  7CO 10 
7CO C07  C8  C 0 1 Y N N 46.583 38.177 72.850 -1.959 -3.074 1.311  C07  7CO 11 
7CO C08  C9  C 0 1 Y N N 46.835 36.810 72.734 -2.562 -2.914 0.078  C08  7CO 12 
7CO C09  C10 C 0 1 Y N N 46.709 35.983 73.859 -2.748 -1.645 -0.443 C09  7CO 13 
7CO F10  F2  F 0 1 N N N 46.926 34.697 73.763 -3.343 -1.488 -1.646 F10  7CO 14 
7CO N11  N1  N 0 1 N N N 47.820 34.812 76.562 -1.214 1.430  -1.308 N11  7CO 15 
7CO C12  C11 C 0 1 Y N N 48.918 35.620 76.702 0.034  1.563  -0.695 C12  7CO 16 
7CO C14  C12 C 0 1 Y N N 50.057 37.508 77.781 2.213  0.686  -0.197 C14  7CO 17 
7CO N15  N2  N 0 1 N N N 49.957 38.470 78.751 3.164  -0.335 -0.307 N15  7CO 18 
7CO C16  C13 C 0 1 N N N 48.718 38.675 79.472 2.915  -1.634 -0.942 C16  7CO 19 
7CO C18  C14 C 0 1 N N N 50.455 40.159 80.285 5.174  -1.529 -0.144 C18  7CO 20 
7CO C19  C15 C 0 1 N N N 50.931 39.300 79.206 4.424  -0.250 0.155  C19  7CO 21 
7CO O20  O2  O 0 1 N N N 52.123 39.382 78.804 4.891  0.711  0.728  O20  7CO 22 
7CO C23  C16 C 0 1 Y N N 50.055 35.440 75.871 0.334  2.711  0.028  C23  7CO 23 
7CO O24  O3  O 0 1 N N N 45.237 34.184 76.150 -2.530 1.974  0.707  O24  7CO 24 
7CO H131 H1  H 0 0 N N N 48.088 36.811 78.269 0.742  -0.345 -1.365 H131 7CO 25 
7CO H172 H2  H 0 0 N N N 48.402 40.791 79.912 4.310  -3.312 -1.072 H172 7CO 26 
7CO H171 H3  H 0 0 N N N 48.605 39.756 81.366 4.655  -1.977 -2.221 H171 7CO 27 
7CO H211 H4  H 0 0 N N N 52.060 37.922 77.087 3.471  1.942  1.001  H211 7CO 28 
7CO H221 H5  H 0 0 N N N 52.063 36.116 75.369 1.799  3.736  1.197  H221 7CO 29 
7CO H061 H7  H 0 0 N N N 46.020 39.791 74.156 -1.066 -2.094 2.988  H061 7CO 30 
7CO H071 H8  H 0 0 N N N 46.681 38.814 71.984 -1.818 -4.064 1.718  H071 7CO 31 
7CO H081 H9  H 0 0 N N N 47.126 36.391 71.782 -2.891 -3.779 -0.478 H081 7CO 32 
7CO H161 H11 H 0 0 N N N 48.497 37.806 80.110 2.371  -1.498 -1.877 H161 7CO 33 
7CO H162 H12 H 0 0 N N N 47.887 38.835 78.769 2.354  -2.282 -0.269 H162 7CO 34 
7CO H181 H13 H 0 0 N N N 50.680 41.214 80.068 5.247  -2.147 0.751  H181 7CO 35 
7CO H182 H14 H 0 0 N N N 50.920 39.874 81.240 6.166  -1.306 -0.537 H182 7CO 36 
7CO H231 H15 H 0 0 N N N 50.048 34.658 75.126 -0.397 3.501  0.116  H231 7CO 37 
7CO H111 H17 H 0 0 N N N 47.832 34.195 77.349 -1.298 1.543  -2.268 H111 7CO 38 
# 
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 
7CO C13 C12  DOUB Y N 1  
7CO C13 C14  SING Y N 2  
7CO C17 C16  SING N N 3  
7CO C17 C18  SING N N 4  
7CO C21 C22  SING Y N 5  
7CO C21 C14  DOUB Y N 6  
7CO C22 C23  DOUB Y N 7  
7CO O01 S02  DOUB N N 8  
7CO S02 C03  SING N N 9  
7CO S02 N11  SING N N 10 
7CO S02 O24  DOUB N N 11 
7CO C03 C04  DOUB Y N 12 
7CO C03 C09  SING Y N 13 
7CO C04 F05  SING N N 14 
7CO C04 C06  SING Y N 15 
7CO C06 C07  DOUB Y N 16 
7CO C07 C08  SING Y N 17 
7CO C08 C09  DOUB Y N 18 
7CO C09 F10  SING N N 19 
7CO N11 C12  SING N N 20 
7CO C12 C23  SING Y N 21 
7CO C14 N15  SING N N 22 
7CO N15 C16  SING N N 23 
7CO N15 C19  SING N N 24 
7CO C18 C19  SING N N 25 
7CO C19 O20  DOUB N N 26 
7CO C13 H131 SING N N 27 
7CO C17 H172 SING N N 28 
7CO C17 H171 SING N N 29 
7CO C21 H211 SING N N 30 
7CO C22 H221 SING N N 31 
7CO C06 H061 SING N N 32 
7CO C07 H071 SING N N 33 
7CO C08 H081 SING N N 34 
7CO N11 H111 SING N N 35 
7CO C16 H161 SING N N 36 
7CO C16 H162 SING N N 37 
7CO C18 H181 SING N N 38 
7CO C18 H182 SING N N 39 
7CO C23 H231 SING N N 40 
# 
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 
7CO SMILES           ACDLabs              12.01 "c2c(NS(=O)(c1c(F)cccc1F)=O)cccc2N3CCCC3=O"                                                                               
7CO InChI            InChI                1.03  "InChI=1S/C16H14F2N2O3S/c17-13-6-2-7-14(18)16(13)24(22,23)19-11-4-1-5-12(10-11)20-9-3-8-15(20)21/h1-2,4-7,10,19H,3,8-9H2" 
7CO InChIKey         InChI                1.03  URBCFGISMUKQSQ-UHFFFAOYSA-N                                                                                               
7CO SMILES_CANONICAL CACTVS               3.385 "Fc1cccc(F)c1[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O"                                                                             
7CO SMILES           CACTVS               3.385 "Fc1cccc(F)c1[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O"                                                                             
7CO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3c(cccc3F)F"                                                                             
7CO SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3c(cccc3F)F"                                                                             
# 
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 
7CO "SYSTEMATIC NAME" ACDLabs              12.01 "2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide"                 
7CO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,6-bis(fluoranyl)-~{N}-[3-(2-oxidanylidenepyrrolidin-1-yl)phenyl]benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7CO "Create component" 2016-10-04 RCSB 
7CO "Initial release"  2017-08-09 RCSB 
# 
