data_72G # _chem_comp.id 72G _chem_comp.name "4-(3-formylphenyl)-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3'-formyl[1,1'-biphenyl]-4-sulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 261.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72G _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 5SZ2 _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 72G OAR O1 O 0 1 N N N 18.433 -5.359 77.874 6.234 1.444 0.029 OAR 72G 1 72G CAQ C1 C 0 1 N N N 18.775 -4.498 77.143 5.032 1.600 0.013 CAQ 72G 2 72G CAK C2 C 0 1 Y N N 18.693 -3.041 77.608 4.138 0.431 0.014 CAK 72G 3 72G CAL C3 C 0 1 Y N N 17.927 -2.681 78.714 2.753 0.608 -0.005 CAL 72G 4 72G CAJ C4 C 0 1 Y N N 19.395 -2.075 76.907 4.673 -0.862 0.027 CAJ 72G 5 72G CAI C5 C 0 1 Y N N 19.342 -0.753 77.304 3.834 -1.957 0.028 CAI 72G 6 72G CAH C6 C 0 1 Y N N 18.582 -0.389 78.401 2.463 -1.785 0.015 CAH 72G 7 72G CAG C7 C 0 1 Y N N 17.882 -1.352 79.110 1.916 -0.502 -0.004 CAG 72G 8 72G CAE C8 C 0 1 Y N N 17.043 -0.917 80.296 0.443 -0.323 -0.025 CAE 72G 9 72G CAD C9 C 0 1 Y N N 16.816 -1.722 81.309 -0.397 -1.434 -0.024 CAD 72G 10 72G CAC C10 C 0 1 Y N N 15.950 -1.245 82.466 -1.766 -1.261 -0.042 CAC 72G 11 72G CAB C11 C 0 1 Y N N 15.436 -0.030 82.433 -2.304 0.013 -0.062 CAB 72G 12 72G SAM S1 S 0 1 N N N 14.400 0.549 83.792 -4.053 0.226 -0.086 SAM 72G 13 72G OAN O2 O 0 1 N N N 13.484 -0.537 84.174 -4.293 1.509 -0.647 OAN 72G 14 72G OAO O3 O 0 1 N N N 15.251 0.778 84.976 -4.596 -0.972 -0.626 OAO 72G 15 72G NAP N1 N 0 1 N N N 13.595 1.957 83.352 -4.560 0.301 1.488 NAP 72G 16 72G CAA C12 C 0 1 Y N N 15.697 0.903 81.260 -1.475 1.120 -0.063 CAA 72G 17 72G CAF C13 C 0 1 Y N N 16.444 0.482 80.264 -0.105 0.958 -0.039 CAF 72G 18 72G HAQ H1 H 0 1 N N N 19.142 -4.735 76.155 4.617 2.597 0.002 HAQ 72G 19 72G HAL H2 H 0 1 N N N 17.372 -3.430 79.259 2.334 1.603 -0.020 HAL 72G 20 72G HAJ H3 H 0 1 N N N 19.986 -2.356 76.048 5.744 -1.003 0.038 HAJ 72G 21 72G HAI H4 H 0 1 N N N 19.894 -0.003 76.757 4.251 -2.953 0.038 HAI 72G 22 72G HAH H5 H 0 1 N N N 18.534 0.646 78.705 1.813 -2.647 0.015 HAH 72G 23 72G HAD H6 H 0 1 N N N 17.241 -2.715 81.321 0.023 -2.429 -0.009 HAD 72G 24 72G HAC H7 H 0 1 N N N 15.758 -1.895 83.307 -2.418 -2.122 -0.042 HAC 72G 25 72G HAP H8 H 0 1 N N N 13.025 2.267 84.113 -5.344 0.822 1.721 HAP 72G 26 72G HAR H9 H 0 1 N N N 14.263 2.666 83.125 -4.072 -0.175 2.178 HAR 72G 27 72G HAA H10 H 0 1 N N N 15.275 1.897 81.246 -1.901 2.112 -0.079 HAA 72G 28 72G HAF H11 H 0 1 N N N 16.633 1.130 79.421 0.542 1.823 -0.035 HAF 72G 29 # # 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 72G CAJ CAI DOUB Y N 1 72G CAJ CAK SING Y N 2 72G CAQ CAK SING N N 3 72G CAQ OAR DOUB N N 4 72G CAI CAH SING Y N 5 72G CAK CAL DOUB Y N 6 72G CAH CAG DOUB Y N 7 72G CAL CAG SING Y N 8 72G CAG CAE SING N N 9 72G CAF CAE DOUB Y N 10 72G CAF CAA SING Y N 11 72G CAE CAD SING Y N 12 72G CAA CAB DOUB Y N 13 72G CAD CAC DOUB Y N 14 72G CAB CAC SING Y N 15 72G CAB SAM SING N N 16 72G NAP SAM SING N N 17 72G SAM OAN DOUB N N 18 72G SAM OAO DOUB N N 19 72G CAQ HAQ SING N N 20 72G CAL HAL SING N N 21 72G CAJ HAJ SING N N 22 72G CAI HAI SING N N 23 72G CAH HAH SING N N 24 72G CAD HAD SING N N 25 72G CAC HAC SING N N 26 72G NAP HAP SING N N 27 72G NAP HAR SING N N 28 72G CAA HAA SING N N 29 72G CAF HAF SING N N 30 # # 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 72G SMILES ACDLabs 12.01 "O=Cc1cc(ccc1)c2ccc(S(=O)(=O)N)cc2" 72G InChI InChI 1.03 "InChI=1S/C13H11NO3S/c14-18(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H,(H2,14,16,17)" 72G InChIKey InChI 1.03 JBAOMUKVIWMCLG-UHFFFAOYSA-N 72G SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2cccc(C=O)c2" 72G SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2cccc(C=O)c2" 72G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(cc(c1)c2ccc(cc2)S(=O)(=O)N)C=O" 72G SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(cc(c1)c2ccc(cc2)S(=O)(=O)N)C=O" # # 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 72G "SYSTEMATIC NAME" ACDLabs 12.01 "3'-formyl[1,1'-biphenyl]-4-sulfonamide" 72G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-(3-methanoylphenyl)benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 72G "Create component" 2016-08-15 RCSB 72G "Initial release" 2016-12-21 RCSB 72G "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 72G _pdbx_chem_comp_synonyms.name "3'-formyl[1,1'-biphenyl]-4-sulfonamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##