data_6LU
# 
_chem_comp.id                                    6LU 
_chem_comp.name                                  "4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-03 
_chem_comp.pdbx_modified_date                    2017-04-28 
_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                        319.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6LU 
_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        5JN7 
_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 
6LU CAR C1  C 0 1 N N N 1.212  11.534 83.540 4.673  3.027  -0.820 CAR 6LU 1  
6LU CAN C2  C 0 1 Y N N 1.584  10.371 82.625 4.729  1.579  -0.406 CAN 6LU 2  
6LU CAO C3  C 0 1 Y N N 1.506  9.073  83.105 3.622  0.770  -0.572 CAO 6LU 3  
6LU CAM C4  C 0 1 Y N N 2.000  10.607 81.319 5.892  1.060  0.135  CAM 6LU 4  
6LU CAL C5  C 0 1 Y N N 2.335  9.542  80.489 5.950  -0.270 0.510  CAL 6LU 5  
6LU CAS C6  C 0 1 N N N 2.794  9.772  79.053 7.220  -0.832 1.094  CAS 6LU 6  
6LU CAK C7  C 0 1 Y N N 2.257  8.249  80.969 4.846  -1.084 0.347  CAK 6LU 7  
6LU CAJ C8  C 0 1 Y N N 1.837  8.025  82.266 3.676  -0.564 -0.191 CAJ 6LU 8  
6LU NAI N1  N 0 1 N N N 1.772  6.671  82.737 2.556  -1.387 -0.358 NAI 6LU 9  
6LU CAH C9  C 0 1 N N N 0.595  6.095  83.346 1.318  -0.882 -0.185 CAH 6LU 10 
6LU OAP O1  O 0 1 N N N -0.413 6.684  83.512 1.170  0.305  0.033  OAP 6LU 11 
6LU NAG N2  N 0 1 N N N 0.746  4.719  83.716 0.244  -1.694 -0.253 NAG 6LU 12 
6LU CAF C10 C 0 1 Y N N -0.209 3.866  84.375 -1.046 -1.157 -0.170 CAF 6LU 13 
6LU CAE C11 C 0 1 Y N N -1.585 4.063  84.536 -2.081 -1.717 -0.907 CAE 6LU 14 
6LU CAD C12 C 0 1 Y N N -2.312 3.088  85.238 -3.353 -1.184 -0.822 CAD 6LU 15 
6LU CAC C13 C 0 1 Y N N -1.604 1.987  85.744 -3.595 -0.095 -0.006 CAC 6LU 16 
6LU SAQ S1  S 0 1 N N N -2.353 0.636  86.673 -5.219 0.582  0.098  SAQ 6LU 17 
6LU OAT O2  O 0 1 N N N -1.789 0.741  88.184 -5.065 1.931  0.516  OAT 6LU 18 
6LU OAU O3  O 0 1 N N N -1.861 -0.783 86.007 -5.886 0.211  -1.100 OAU 6LU 19 
6LU NAV N3  N 0 1 N N N -3.980 0.770  86.540 -5.999 -0.204 1.330  NAV 6LU 20 
6LU CAB C14 C 0 1 Y N N -0.258 1.833  85.565 -2.566 0.465  0.729  CAB 6LU 21 
6LU CAA C15 C 0 1 Y N N 0.439  2.778  84.881 -1.293 -0.066 0.653  CAA 6LU 22 
6LU H1  H1  H 0 1 N N N 0.139  11.754 83.437 4.331  3.631  0.020  H1  6LU 23 
6LU H2  H2  H 0 1 N N N 1.432  11.264 84.583 5.666  3.357  -1.125 H2  6LU 24 
6LU H3  H3  H 0 1 N N N 1.797  12.422 83.260 3.980  3.139  -1.654 H3  6LU 25 
6LU H4  H4  H 0 1 N N N 1.191  8.883  84.120 2.716  1.175  -0.998 H4  6LU 26 
6LU H5  H5  H 0 1 N N N 2.063  11.619 80.948 6.756  1.694  0.264  H5  6LU 27 
6LU H6  H6  H 0 1 N N N 1.921  9.768  78.383 7.850  -1.217 0.292  H6  6LU 28 
6LU H7  H7  H 0 1 N N N 3.306  10.743 78.983 7.753  -0.046 1.630  H7  6LU 29 
6LU H8  H8  H 0 1 N N N 3.487  8.970  78.757 6.976  -1.640 1.784  H8  6LU 30 
6LU H9  H9  H 0 1 N N N 2.523  7.417  80.333 4.892  -2.122 0.640  H9  6LU 31 
6LU H10 H10 H 0 1 N N N 2.584  6.096  82.639 2.670  -2.319 -0.599 H10 6LU 32 
6LU H11 H11 H 0 1 N N N 1.624  4.298  83.488 0.365  -2.651 -0.360 H11 6LU 33 
6LU H12 H12 H 0 1 N N N -2.073 4.938  84.133 -1.893 -2.567 -1.545 H12 6LU 34 
6LU H13 H13 H 0 1 N N N -3.378 3.182  85.383 -4.159 -1.619 -1.395 H13 6LU 35 
6LU H14 H14 H 0 1 N N N -4.419 0.029  87.049 -6.685 0.255  1.840  H14 6LU 36 
6LU H15 H15 H 0 1 N N N -4.273 1.650  86.913 -5.770 -1.122 1.541  H15 6LU 37 
6LU H16 H16 H 0 1 N N N 0.248  0.967  85.964 -2.759 1.316  1.365  H16 6LU 38 
6LU H17 H17 H 0 1 N N N 1.504  2.668  84.738 -0.491 0.369  1.230  H17 6LU 39 
# 
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 
6LU CAS CAL SING N N 1  
6LU CAL CAK DOUB Y N 2  
6LU CAL CAM SING Y N 3  
6LU CAK CAJ SING Y N 4  
6LU CAM CAN DOUB Y N 5  
6LU CAJ NAI SING N N 6  
6LU CAJ CAO DOUB Y N 7  
6LU CAN CAO SING Y N 8  
6LU CAN CAR SING N N 9  
6LU NAI CAH SING N N 10 
6LU CAH OAP DOUB N N 11 
6LU CAH NAG SING N N 12 
6LU NAG CAF SING N N 13 
6LU CAF CAE DOUB Y N 14 
6LU CAF CAA SING Y N 15 
6LU CAE CAD SING Y N 16 
6LU CAA CAB DOUB Y N 17 
6LU CAD CAC DOUB Y N 18 
6LU CAB CAC SING Y N 19 
6LU CAC SAQ SING N N 20 
6LU OAU SAQ DOUB N N 21 
6LU NAV SAQ SING N N 22 
6LU SAQ OAT DOUB N N 23 
6LU CAR H1  SING N N 24 
6LU CAR H2  SING N N 25 
6LU CAR H3  SING N N 26 
6LU CAO H4  SING N N 27 
6LU CAM H5  SING N N 28 
6LU CAS H6  SING N N 29 
6LU CAS H7  SING N N 30 
6LU CAS H8  SING N N 31 
6LU CAK H9  SING N N 32 
6LU NAI H10 SING N N 33 
6LU NAG H11 SING N N 34 
6LU CAE H12 SING N N 35 
6LU CAD H13 SING N N 36 
6LU NAV H14 SING N N 37 
6LU NAV H15 SING N N 38 
6LU CAB H16 SING N N 39 
6LU CAA H17 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 
6LU SMILES           ACDLabs              12.01 "Cc1cc(cc(c1)C)NC(=O)Nc2ccc(S(=O)(=O)N)cc2"                                                                                   
6LU InChI            InChI                1.03  "InChI=1S/C15H17N3O3S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)" 
6LU InChIKey         InChI                1.03  SPEYBQKWONGMOH-UHFFFAOYSA-N                                                                                                   
6LU SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1"                                                                                 
6LU SMILES           CACTVS               3.385 "Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1"                                                                                 
6LU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N)C"                                                                                   
6LU SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N)C"                                                                                   
# 
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 
6LU "SYSTEMATIC NAME" ACDLabs              12.01 "4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide" 
6LU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-(3,5-dimethylphenyl)-3-(4-sulfamoylphenyl)urea"              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6LU "Create component" 2016-05-03 RCSB 
6LU "Initial release"  2017-05-03 RCSB 
# 
