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 #