data_SU0 # _chem_comp.id SU0 _chem_comp.name "2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 388.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SU0 _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 3ML2 _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 SU0 C1 C1 C 0 1 Y N N -5.075 2.680 15.691 -4.446 -0.018 0.041 C1 SU0 1 SU0 N1 N1 N 0 1 N N N -5.106 0.091 15.993 -5.717 -2.052 -1.309 N1 SU0 2 SU0 O1 O1 O 0 1 N N N -7.210 1.406 16.513 -6.895 -0.678 0.370 O1 SU0 3 SU0 S1 S1 S 0 1 N N N -5.798 1.374 16.636 -5.962 -0.534 -0.693 S1 SU0 4 SU0 C2 C2 C 0 1 Y N N -3.617 2.550 15.446 -3.510 0.663 -0.714 C2 SU0 5 SU0 O2 O2 O 0 1 N N N -5.303 1.577 17.974 -6.180 0.321 -1.807 O2 SU0 6 SU0 C3 C3 C 0 1 Y N N -2.984 3.510 14.714 -2.321 1.069 -0.141 C3 SU0 7 SU0 O3 O3 O 0 1 N N N -4.598 6.903 12.810 0.239 0.921 -0.126 O3 SU0 8 SU0 C4 C4 C 0 1 Y N N -3.754 4.640 14.187 -2.066 0.793 1.196 C4 SU0 9 SU0 O4 O4 O 0 1 N N N -0.088 9.664 15.499 4.512 3.480 -1.509 O4 SU0 10 SU0 C5 C5 C 0 1 Y N N -5.117 4.765 14.378 -3.008 0.109 1.952 C5 SU0 11 SU0 C6 C6 C 0 1 Y N N -5.811 3.719 15.186 -4.198 -0.290 1.374 C6 SU0 12 SU0 C7 C7 C 0 1 N N N -3.410 6.597 12.671 0.274 1.199 1.054 C7 SU0 13 SU0 N7 N7 N 0 1 N N N -2.885 5.547 13.481 -0.862 1.203 1.779 N7 SU0 14 SU0 C8 C8 C 0 1 N N N -2.382 7.399 11.887 1.587 1.540 1.709 C8 SU0 15 SU0 C9 C9 C 0 1 N N N -1.977 8.605 12.685 2.693 1.463 0.688 C9 SU0 16 SU0 C10 C10 C 0 1 N N N -1.224 8.534 13.861 3.111 2.574 0.027 C10 SU0 17 SU0 C11 C11 C 0 1 N N N -0.776 9.709 14.483 4.148 2.477 -0.924 C11 SU0 18 SU0 O12 O12 O 0 1 N N N -1.007 11.000 14.025 4.742 1.305 -1.200 O12 SU0 19 SU0 C13 C13 C 0 1 Y N N -1.897 11.092 12.923 4.374 0.164 -0.580 C13 SU0 20 SU0 C14 C14 C 0 1 Y N N -2.348 12.446 12.552 4.999 -1.038 -0.877 C14 SU0 21 SU0 C15 C15 C 0 1 Y N N -3.237 12.617 11.522 4.605 -2.197 -0.229 C15 SU0 22 SU0 C16 C16 C 0 1 Y N N -3.810 11.406 10.833 3.586 -2.166 0.721 C16 SU0 23 SU0 C17 C17 C 0 1 Y N N -3.409 10.137 11.183 2.961 -0.992 1.026 C17 SU0 24 SU0 C18 C18 C 0 1 Y N N -2.427 9.960 12.289 3.350 0.190 0.386 C18 SU0 25 SU0 O19 O19 O 0 1 N N N -3.618 13.911 11.119 5.217 -3.373 -0.522 O19 SU0 26 SU0 C20 C20 C 0 1 N N N -2.772 15.080 11.216 4.766 -4.532 0.182 C20 SU0 27 SU0 H10 H10 H 0 1 N N N -0.987 7.572 14.292 2.650 3.530 0.230 H10 SU0 28 SU0 H20 H20 H 0 1 N N N -2.499 15.248 12.268 3.708 -4.693 -0.025 H20 SU0 29 SU0 H20A H20A H 0 0 N N N -1.860 14.923 10.621 5.336 -5.401 -0.146 H20A SU0 30 SU0 H20B H20B H 0 0 N N N -3.313 15.958 10.833 4.909 -4.386 1.252 H20B SU0 31 SU0 HN1 HN1 H 0 1 N N N -5.439 -0.733 16.451 -6.440 -2.515 -1.760 HN1 SU0 32 SU0 H2 H2 H 0 1 N N N -3.067 1.709 15.841 -3.708 0.877 -1.754 H2 SU0 33 SU0 H3 H3 H 0 1 N N N -1.923 3.438 14.524 -1.590 1.601 -0.732 H3 SU0 34 SU0 H14 H14 H 0 1 N N N -1.978 13.305 13.092 5.789 -1.070 -1.613 H14 SU0 35 SU0 H5 H5 H 0 1 N N N -5.664 5.595 13.955 -2.813 -0.108 2.992 H5 SU0 36 SU0 H6 H6 H 0 1 N N N -6.874 3.780 15.369 -4.931 -0.822 1.962 H6 SU0 37 SU0 H16 H16 H 0 1 N N N -4.546 11.536 10.053 3.289 -3.077 1.219 H16 SU0 38 SU0 HN7 HN7 H 0 1 N N N -1.894 5.438 13.561 -0.845 1.490 2.705 HN7 SU0 39 SU0 H17 H17 H 0 1 N N N -3.803 9.277 10.661 2.172 -0.974 1.763 H17 SU0 40 SU0 H8 H8 H 0 1 N N N -2.819 7.721 10.931 1.539 2.550 2.117 H8 SU0 41 SU0 H8A H8A H 0 1 N N N -1.498 6.773 11.693 1.786 0.833 2.514 H8A SU0 42 SU0 HN1A HN1A H 0 0 N N N -5.330 0.044 15.020 -4.850 -2.477 -1.220 HN1A SU0 43 # 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 SU0 C6 C1 DOUB Y N 1 SU0 C2 C1 SING Y N 2 SU0 C1 S1 SING N N 3 SU0 HN1 N1 SING N N 4 SU0 N1 S1 SING N N 5 SU0 N1 HN1A SING N N 6 SU0 O1 S1 DOUB N N 7 SU0 S1 O2 DOUB N N 8 SU0 C3 C2 DOUB Y N 9 SU0 C2 H2 SING N N 10 SU0 C4 C3 SING Y N 11 SU0 H3 C3 SING N N 12 SU0 C7 O3 DOUB N N 13 SU0 N7 C4 SING N N 14 SU0 C4 C5 DOUB Y N 15 SU0 C11 O4 DOUB N N 16 SU0 H5 C5 SING N N 17 SU0 C5 C6 SING Y N 18 SU0 C6 H6 SING N N 19 SU0 C8 C7 SING N N 20 SU0 C7 N7 SING N N 21 SU0 HN7 N7 SING N N 22 SU0 H8A C8 SING N N 23 SU0 H8 C8 SING N N 24 SU0 C8 C9 SING N N 25 SU0 C18 C9 SING N N 26 SU0 C9 C10 DOUB N N 27 SU0 C10 H10 SING N N 28 SU0 C10 C11 SING N N 29 SU0 O12 C11 SING N N 30 SU0 C13 O12 SING N N 31 SU0 C18 C13 DOUB Y N 32 SU0 C14 C13 SING Y N 33 SU0 C15 C14 DOUB Y N 34 SU0 C14 H14 SING N N 35 SU0 C16 C15 SING Y N 36 SU0 O19 C15 SING N N 37 SU0 H16 C16 SING N N 38 SU0 C16 C17 DOUB Y N 39 SU0 H17 C17 SING N N 40 SU0 C17 C18 SING Y N 41 SU0 O19 C20 SING N N 42 SU0 H20B C20 SING N N 43 SU0 H20 C20 SING N N 44 SU0 C20 H20A SING N N 45 # 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 SU0 SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(cc1)NC(=O)CC=2c3c(OC(=O)C=2)cc(OC)cc3" SU0 SMILES_CANONICAL CACTVS 3.370 "COc1ccc2C(=CC(=O)Oc2c1)CC(=O)Nc3ccc(cc3)[S](N)(=O)=O" SU0 SMILES CACTVS 3.370 "COc1ccc2C(=CC(=O)Oc2c1)CC(=O)Nc3ccc(cc3)[S](N)(=O)=O" SU0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)OC(=O)C=C2CC(=O)Nc3ccc(cc3)S(=O)(=O)N" SU0 SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)OC(=O)C=C2CC(=O)Nc3ccc(cc3)S(=O)(=O)N" SU0 InChI InChI 1.03 "InChI=1S/C18H16N2O6S/c1-25-13-4-7-15-11(9-18(22)26-16(15)10-13)8-17(21)20-12-2-5-14(6-3-12)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)" SU0 InChIKey InChI 1.03 VZBSCWDKCMOJCR-UHFFFAOYSA-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 SU0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide" SU0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(7-methoxy-2-oxo-chromen-4-yl)-N-(4-sulfamoylphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SU0 "Create component" 2010-04-21 RCSB SU0 "Modify aromatic_flag" 2011-06-04 RCSB SU0 "Modify descriptor" 2011-06-04 RCSB #