data_D7A # _chem_comp.id D7A _chem_comp.name "N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-05 _chem_comp.pdbx_modified_date 2012-03-30 _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 364.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7A _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 3V7X _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 D7A CAB CAB C 0 1 N N N 23.050 13.590 14.990 5.788 3.165 0.197 CAB D7A 1 D7A OAR OAR O 0 1 N N N 21.692 14.042 15.016 6.492 1.921 0.197 OAR D7A 2 D7A CAX CAX C 0 1 Y N N 20.848 13.233 14.374 5.775 0.806 -0.109 CAX D7A 3 D7A CAM CAM C 0 1 Y N N 20.668 11.888 14.678 4.425 0.908 -0.403 CAM D7A 4 D7A CAW CAW C 0 1 Y N N 20.152 13.875 13.347 6.398 -0.438 -0.133 CAW D7A 5 D7A OAQ OAQ O 0 1 N N N 20.376 15.181 13.246 7.723 -0.543 0.156 OAQ D7A 6 D7A CAA CAA C 0 1 N N N 20.321 15.780 11.958 8.295 -1.851 0.112 CAA D7A 7 D7A CAL CAL C 0 1 Y N N 19.277 13.110 12.600 5.665 -1.570 -0.451 CAL D7A 8 D7A CAG CAG C 0 1 Y N N 19.112 11.771 12.898 4.318 -1.462 -0.743 CAG D7A 9 D7A CAT CAT C 0 1 Y N N 19.777 11.124 13.942 3.698 -0.226 -0.714 CAT D7A 10 D7A CAO CAO C 0 1 N N N 19.480 9.787 14.285 2.230 -0.114 -1.034 CAO D7A 11 D7A CAN CAN C 0 1 N N N 19.103 8.901 13.109 1.415 -0.269 0.252 CAN D7A 12 D7A NAP NAP N 0 1 N N N 18.578 7.596 13.608 -0.013 -0.160 -0.058 NAP D7A 13 D7A CAS CAS C 0 1 N N N 17.283 7.457 13.896 -0.926 -0.266 0.927 CAS D7A 14 D7A OAD OAD O 0 1 N N N 16.499 8.417 13.674 -0.566 -0.451 2.073 OAD D7A 15 D7A CAU CAU C 0 1 Y N N 16.784 6.269 14.500 -2.367 -0.156 0.613 CAU D7A 16 D7A CAI CAI C 0 1 Y N N 15.448 6.174 14.823 -2.784 0.052 -0.702 CAI D7A 17 D7A CAK CAK C 0 1 Y N N 14.959 5.050 15.488 -4.130 0.153 -0.988 CAK D7A 18 D7A CAH CAH C 0 1 Y N N 17.622 5.191 14.807 -3.316 -0.265 1.631 CAH D7A 19 D7A CAJ CAJ C 0 1 Y N N 17.124 4.042 15.480 -4.659 -0.162 1.332 CAJ D7A 20 D7A CAV CAV C 0 1 Y N N 15.771 3.994 15.827 -5.065 0.050 0.026 CAV D7A 21 D7A SAY SAY S 0 1 N N N 15.159 2.604 16.734 -6.782 0.181 -0.347 SAY D7A 22 D7A OAE OAE O 0 1 N N N 15.731 2.749 18.086 -7.424 0.588 0.854 OAE D7A 23 D7A OAF OAF O 0 1 N N N 13.711 2.677 16.638 -6.874 0.910 -1.563 OAF D7A 24 D7A NAC NAC N 0 1 N N N 15.689 1.254 16.046 -7.331 -1.347 -0.675 NAC D7A 25 D7A H1 H1 H 0 1 N N N 23.685 14.303 15.536 5.372 3.347 -0.794 H1 D7A 26 D7A H2 H2 H 0 1 N N N 23.116 12.601 15.467 4.980 3.126 0.928 H2 D7A 27 D7A H3 H3 H 0 1 N N N 23.393 13.518 13.947 6.474 3.971 0.456 H3 D7A 28 D7A H4 H4 H 0 1 N N N 21.223 11.439 15.488 3.940 1.873 -0.389 H4 D7A 29 D7A H5 H5 H 0 1 N N N 20.527 16.857 12.045 7.787 -2.494 0.831 H5 D7A 30 D7A H6 H6 H 0 1 N N N 21.073 15.314 11.305 8.180 -2.264 -0.890 H6 D7A 31 D7A H7 H7 H 0 1 N N N 19.320 15.632 11.527 9.354 -1.793 0.361 H7 D7A 32 D7A H8 H8 H 0 1 N N N 18.724 13.557 11.787 6.147 -2.536 -0.475 H8 D7A 33 D7A H9 H9 H 0 1 N N N 18.432 11.193 12.290 3.748 -2.345 -0.991 H9 D7A 34 D7A H10 H10 H 0 1 N N N 18.639 9.793 14.993 2.028 0.861 -1.477 H10 D7A 35 D7A H11 H11 H 0 1 N N N 20.366 9.353 14.772 1.950 -0.898 -1.737 H11 D7A 36 D7A H12 H12 H 0 1 N N N 19.992 8.723 12.486 1.617 -1.244 0.695 H12 D7A 37 D7A H13 H13 H 0 1 N N N 18.329 9.401 12.509 1.695 0.515 0.956 H13 D7A 38 D7A H14 H14 H 0 1 N N N 19.200 6.822 13.727 -0.300 -0.012 -0.973 H14 D7A 39 D7A H15 H15 H 0 1 N N N 14.774 6.976 14.559 -2.055 0.133 -1.495 H15 D7A 40 D7A H16 H16 H 0 1 N N N 13.911 5.008 15.744 -4.454 0.313 -2.006 H16 D7A 41 D7A H17 H17 H 0 1 N N N 18.665 5.233 14.528 -3.000 -0.430 2.651 H17 D7A 42 D7A H18 H18 H 0 1 N N N 17.781 3.219 15.719 -5.394 -0.246 2.118 H18 D7A 43 D7A H19 H19 H 0 1 N N N 15.347 0.464 16.554 -6.720 -2.100 -0.636 H19 D7A 44 D7A H20 H20 H 0 1 N N N 15.362 1.210 15.102 -8.262 -1.489 -0.906 H20 D7A 45 # 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 D7A CAA OAQ SING N N 1 D7A CAL CAG DOUB Y N 2 D7A CAL CAW SING Y N 3 D7A CAG CAT SING Y N 4 D7A CAN NAP SING N N 5 D7A CAN CAO SING N N 6 D7A OAQ CAW SING N N 7 D7A CAW CAX DOUB Y N 8 D7A NAP CAS SING N N 9 D7A OAD CAS DOUB N N 10 D7A CAS CAU SING N N 11 D7A CAT CAO SING N N 12 D7A CAT CAM DOUB Y N 13 D7A CAX CAM SING Y N 14 D7A CAX OAR SING N N 15 D7A CAU CAH DOUB Y N 16 D7A CAU CAI SING Y N 17 D7A CAH CAJ SING Y N 18 D7A CAI CAK DOUB Y N 19 D7A CAB OAR SING N N 20 D7A CAJ CAV DOUB Y N 21 D7A CAK CAV SING Y N 22 D7A CAV SAY SING N N 23 D7A NAC SAY SING N N 24 D7A OAF SAY DOUB N N 25 D7A SAY OAE DOUB N N 26 D7A CAB H1 SING N N 27 D7A CAB H2 SING N N 28 D7A CAB H3 SING N N 29 D7A CAM H4 SING N N 30 D7A CAA H5 SING N N 31 D7A CAA H6 SING N N 32 D7A CAA H7 SING N N 33 D7A CAL H8 SING N N 34 D7A CAG H9 SING N N 35 D7A CAO H10 SING N N 36 D7A CAO H11 SING N N 37 D7A CAN H12 SING N N 38 D7A CAN H13 SING N N 39 D7A NAP H14 SING N N 40 D7A CAI H15 SING N N 41 D7A CAK H16 SING N N 42 D7A CAH H17 SING N N 43 D7A CAJ H18 SING N N 44 D7A NAC H19 SING N N 45 D7A NAC H20 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 D7A SMILES ACDLabs 12.01 "O=S(=O)(N)c2ccc(C(=O)NCCc1ccc(OC)c(OC)c1)cc2" D7A InChI InChI 1.03 "InChI=1S/C17H20N2O5S/c1-23-15-8-3-12(11-16(15)24-2)9-10-19-17(20)13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)" D7A InChIKey InChI 1.03 ZVVZHSQXKXOTQG-UHFFFAOYSA-N D7A SMILES_CANONICAL CACTVS 3.370 "COc1ccc(CCNC(=O)c2ccc(cc2)[S](N)(=O)=O)cc1OC" D7A SMILES CACTVS 3.370 "COc1ccc(CCNC(=O)c2ccc(cc2)[S](N)(=O)=O)cc1OC" D7A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)CCNC(=O)c2ccc(cc2)S(=O)(=O)N" D7A SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)CCNC(=O)c2ccc(cc2)S(=O)(=O)N" # 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 D7A "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide" D7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D7A "Create component" 2012-01-05 RCSB #