data_JCO
# 
_chem_comp.id                                    JCO 
_chem_comp.name                                  "N-(1-ethyl-2-oxidanylidene-3H-indol-5-yl)cyclohexanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(1-ethyl-2-oxoindolin-5-yl)cyclohexanesulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-09 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        322.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JCO 
_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        7YL2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
JCO CAR C1  C 0 1 N N N -16.004 7.723  24.282 -3.837 0.437  -1.298 CAR JCO 1  
JCO CAS C2  C 0 1 N N N -15.019 7.741  25.413 -4.035 1.916  -1.637 CAS JCO 2  
JCO CAT C3  C 0 1 N N N -15.346 9.010  26.159 -4.349 2.695  -0.359 CAT JCO 3  
JCO CAU C4  C 0 1 N N N -16.750 9.015  26.697 -3.187 2.549  0.626  CAU JCO 4  
JCO CAV C5  C 0 1 N N N -17.703 9.043  25.556 -2.990 1.070  0.965  CAV JCO 5  
JCO CAN C6  C 0 1 N N N -17.424 7.751  24.795 -2.675 0.291  -0.313 CAN JCO 6  
JCO SAM S1  S 0 1 N N N -18.633 7.618  23.297 -2.441 -1.462 0.089  SAM JCO 7  
JCO OAO O1  O 0 1 N N N -18.180 6.487  22.487 -3.538 -1.951 0.849  OAO JCO 8  
JCO OAP O2  O 0 1 N N N -20.064 7.453  23.833 -1.960 -2.174 -1.043 OAP JCO 9  
JCO NAL N1  N 0 1 N N N -18.609 9.058  22.442 -1.171 -1.477 1.151  NAL JCO 10 
JCO CAB C7  C 0 1 Y N N -17.575 9.486  21.652 0.102  -1.081 0.725  CAB JCO 11 
JCO CAC C8  C 0 1 Y N N -17.245 10.854 21.698 0.608  0.160  1.096  CAC JCO 12 
JCO CAA C9  C 0 1 Y N N -16.904 8.698  20.736 0.867  -1.928 -0.066 CAA JCO 13 
JCO CAF C10 C 0 1 Y N N -15.903 9.271  19.940 2.124  -1.543 -0.484 CAF JCO 14 
JCO CAE C11 C 0 1 Y N N -15.630 10.599 20.035 2.636  -0.300 -0.114 CAE JCO 15 
JCO CAD C12 C 0 1 Y N N -16.296 11.404 20.906 1.861  0.542  0.673  CAD JCO 16 
JCO CAG C13 C 0 1 N N N -15.736 12.694 20.814 2.682  1.791  0.897  CAG JCO 17 
JCO CAH C14 C 0 1 N N N -14.811 12.592 19.771 3.971  1.523  0.149  CAH JCO 18 
JCO OAQ O3  O 0 1 N N N -14.054 13.479 19.351 4.923  2.271  0.065  OAQ JCO 19 
JCO NAI N2  N 0 1 N N N -14.747 11.323 19.364 3.861  0.305  -0.406 NAI JCO 20 
JCO CAJ C15 C 0 1 N N N -13.867 10.804 18.306 4.909  -0.320 -1.218 CAJ JCO 21 
JCO CAK C16 C 0 1 N N N -12.635 10.252 18.881 5.839  -1.130 -0.313 CAK JCO 22 
JCO H1  H1  H 0 1 N N N -15.854 6.808  23.690 -4.748 0.043  -0.847 H1  JCO 23 
JCO H2  H2  H 0 1 N N N -15.835 8.604  23.645 -3.614 -0.118 -2.209 H2  JCO 24 
JCO H3  H3  H 0 1 N N N -15.151 6.862  26.060 -3.124 2.310  -2.089 H3  JCO 25 
JCO H4  H4  H 0 1 N N N -13.987 7.765  25.033 -4.863 2.020  -2.339 H4  JCO 26 
JCO H5  H5  H 0 1 N N N -14.645 9.115  27.000 -4.490 3.749  -0.600 H5  JCO 27 
JCO H6  H6  H 0 1 N N N -15.227 9.863  25.474 -5.260 2.301  0.093  H6  JCO 28 
JCO H7  H7  H 0 1 N N N -16.901 9.905  27.326 -2.276 2.943  0.175  H7  JCO 29 
JCO H8  H8  H 0 1 N N N -16.919 8.109  27.297 -3.411 3.104  1.537  H8  JCO 30 
JCO H9  H9  H 0 1 N N N -17.518 9.919  24.916 -2.162 0.966  1.667  H9  JCO 31 
JCO H10 H10 H 0 1 N N N -18.742 9.065  25.917 -3.900 0.676  1.417  H10 JCO 32 
JCO H11 H11 H 0 1 N N N -17.627 6.876  25.430 -1.765 0.685  -0.764 H11 JCO 33 
JCO H12 H12 H 0 1 N N N -18.737 9.776  23.126 -1.309 -1.759 2.069  H12 JCO 34 
JCO H13 H13 H 0 1 N N N -17.771 11.490 22.394 0.020  0.821  1.714  H13 JCO 35 
JCO H14 H14 H 0 1 N N N -17.149 7.651  20.635 0.476  -2.892 -0.356 H14 JCO 36 
JCO H15 H15 H 0 1 N N N -15.347 8.655  19.249 2.715  -2.208 -1.095 H15 JCO 37 
JCO H16 H16 H 0 1 N N N -15.236 12.970 21.754 2.174  2.662  0.483  H16 JCO 38 
JCO H17 H17 H 0 1 N N N -16.510 13.439 20.578 2.878  1.933  1.960  H17 JCO 39 
JCO H18 H18 H 0 1 N N N -13.609 11.622 17.617 4.452  -0.982 -1.954 H18 JCO 40 
JCO H19 H19 H 0 1 N N N -14.394 10.012 17.754 5.482  0.452  -1.730 H19 JCO 41 
JCO H20 H20 H 0 1 N N N -11.992 9.870  18.074 6.296  -0.469 0.424  H20 JCO 42 
JCO H21 H21 H 0 1 N N N -12.102 11.041 19.432 5.266  -1.903 0.199  H21 JCO 43 
JCO H22 H22 H 0 1 N N N -12.887 9.431  19.569 6.619  -1.596 -0.916 H22 JCO 44 
# 
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 
JCO CAJ CAK SING N N 1  
JCO CAJ NAI SING N N 2  
JCO OAQ CAH DOUB N N 3  
JCO NAI CAH SING N N 4  
JCO NAI CAE SING N N 5  
JCO CAH CAG SING N N 6  
JCO CAF CAE DOUB Y N 7  
JCO CAF CAA SING Y N 8  
JCO CAE CAD SING Y N 9  
JCO CAA CAB DOUB Y N 10 
JCO CAG CAD SING N N 11 
JCO CAD CAC DOUB Y N 12 
JCO CAB CAC SING Y N 13 
JCO CAB NAL SING N N 14 
JCO NAL SAM SING N N 15 
JCO OAO SAM DOUB N N 16 
JCO SAM OAP DOUB N N 17 
JCO SAM CAN SING N N 18 
JCO CAR CAN SING N N 19 
JCO CAR CAS SING N N 20 
JCO CAN CAV SING N N 21 
JCO CAS CAT SING N N 22 
JCO CAV CAU SING N N 23 
JCO CAT CAU SING N N 24 
JCO CAR H1  SING N N 25 
JCO CAR H2  SING N N 26 
JCO CAS H3  SING N N 27 
JCO CAS H4  SING N N 28 
JCO CAT H5  SING N N 29 
JCO CAT H6  SING N N 30 
JCO CAU H7  SING N N 31 
JCO CAU H8  SING N N 32 
JCO CAV H9  SING N N 33 
JCO CAV H10 SING N N 34 
JCO CAN H11 SING N N 35 
JCO NAL H12 SING N N 36 
JCO CAC H13 SING N N 37 
JCO CAA H14 SING N N 38 
JCO CAF H15 SING N N 39 
JCO CAG H16 SING N N 40 
JCO CAG H17 SING N N 41 
JCO CAJ H18 SING N N 42 
JCO CAJ H19 SING N N 43 
JCO CAK H20 SING N N 44 
JCO CAK H21 SING N N 45 
JCO CAK H22 SING N N 46 
# 
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 
JCO InChI            InChI                1.06  "InChI=1S/C16H22N2O3S/c1-2-18-15-9-8-13(10-12(15)11-16(18)19)17-22(20,21)14-6-4-3-5-7-14/h8-10,14,17H,2-7,11H2,1H3" 
JCO InChIKey         InChI                1.06  OTQKWYLWWLILAL-UHFFFAOYSA-N                                                                                         
JCO SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)Cc2cc(N[S](=O)(=O)C3CCCCC3)ccc12"                                                                         
JCO SMILES           CACTVS               3.385 "CCN1C(=O)Cc2cc(N[S](=O)(=O)C3CCCCC3)ccc12"                                                                         
JCO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1c2ccc(cc2CC1=O)NS(=O)(=O)C3CCCCC3"                                                                             
JCO SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1c2ccc(cc2CC1=O)NS(=O)(=O)C3CCCCC3"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           JCO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-(1-ethyl-2-oxidanylidene-3~{H}-indol-5-yl)cyclohexanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JCO "Create component" 2022-08-09 PDBJ 
JCO "Initial release"  2023-07-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      JCO 
_pdbx_chem_comp_synonyms.name         "N-(1-ethyl-2-oxoindolin-5-yl)cyclohexanesulfonamide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
