data_72D # _chem_comp.id 72D _chem_comp.name "4-(phenyl)-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[1,1'-biphenyl]-4-sulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-15 _chem_comp.pdbx_modified_date 2021-03-13 _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 233.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72D _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 5SZ0 _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 72D CAH C1 C 0 1 Y N N 0.292 2.589 84.925 0.440 1.205 0.036 CAH 72D 1 72D CAI C2 C 0 1 Y N N -0.447 1.459 85.613 -0.941 1.199 0.055 CAI 72D 2 72D CAJ C3 C 0 1 Y N N -1.755 1.477 85.665 -1.630 -0.000 0.064 CAJ 72D 3 72D SAM S1 S 0 1 N N N -2.537 0.074 86.500 -3.391 -0.000 0.088 SAM 72D 4 72D OAN O1 O 0 1 N N N -2.162 0.152 87.916 -3.785 -1.250 0.637 OAN 72D 5 72D OAO O2 O 0 1 N N N -4.004 0.188 86.490 -3.785 1.250 0.638 OAO 72D 6 72D NAP N1 N 0 1 N N N -2.044 -1.400 85.800 -3.903 0.001 -1.487 NAP 72D 7 72D CAK C4 C 0 1 Y N N -2.556 2.636 85.070 -0.941 -1.199 0.053 CAK 72D 8 72D CAL C5 C 0 1 Y N N -1.912 3.633 84.484 0.440 -1.205 0.034 CAL 72D 9 72D CAG C6 C 0 1 Y N N -0.382 3.584 84.402 1.139 -0.000 0.019 CAG 72D 10 72D CAA C7 C 0 1 Y N N 0.457 4.688 83.778 2.622 0.000 -0.001 CAA 72D 11 72D CAB C8 C 0 1 Y N N 1.188 4.486 82.705 3.322 -1.205 -0.012 CAB 72D 12 72D CAC C9 C 0 1 Y N N 2.024 5.629 82.142 4.701 -1.199 -0.032 CAC 72D 13 72D CAD C10 C 0 1 Y N N 2.024 6.802 82.742 5.391 0.000 -0.041 CAD 72D 14 72D CAE C11 C 0 1 Y N N 1.190 7.021 83.999 4.701 1.199 -0.030 CAE 72D 15 72D CAF C12 C 0 1 Y N N 0.467 6.035 84.482 3.321 1.205 -0.016 CAF 72D 16 72D HAH H1 H 0 1 N N N 1.370 2.575 84.866 0.976 2.142 0.029 HAH 72D 17 72D HAI H2 H 0 1 N N N 0.103 0.643 86.058 -1.483 2.133 0.063 HAI 72D 18 72D HAP H3 H 0 1 N N N -2.487 -2.160 86.276 -3.254 0.001 -2.208 HAP 72D 19 72D HAQ H4 H 0 1 N N N -2.304 -1.414 84.835 -4.852 0.001 -1.689 HAQ 72D 20 72D HAK H5 H 0 1 N N N -3.634 2.641 85.127 -1.484 -2.133 0.060 HAK 72D 21 72D HAL H6 H 0 1 N N N -2.456 4.469 84.070 0.976 -2.142 0.027 HAL 72D 22 72D HAB H7 H 0 1 N N N 1.196 3.518 82.226 2.784 -2.142 -0.004 HAB 72D 23 72D HAC H8 H 0 1 N N N 2.616 5.478 81.252 5.245 -2.133 -0.040 HAC 72D 24 72D HAD H9 H 0 1 N N N 2.617 7.611 82.342 6.470 0.000 -0.057 HAD 72D 25 72D HAE H10 H 0 1 N N N 1.193 7.982 84.491 5.245 2.133 -0.037 HAE 72D 26 72D HAF H11 H 0 1 N N N -0.119 6.182 85.377 2.784 2.142 -0.012 HAF 72D 27 # # 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 72D CAC CAB DOUB Y N 1 72D CAC CAD SING Y N 2 72D CAB CAA SING Y N 3 72D CAD CAE DOUB Y N 4 72D CAA CAG SING N N 5 72D CAA CAF DOUB Y N 6 72D CAE CAF SING Y N 7 72D CAG CAL DOUB Y N 8 72D CAG CAH SING Y N 9 72D CAL CAK SING Y N 10 72D CAH CAI DOUB Y N 11 72D CAK CAJ DOUB Y N 12 72D CAI CAJ SING Y N 13 72D CAJ SAM SING N N 14 72D NAP SAM SING N N 15 72D OAO SAM DOUB N N 16 72D SAM OAN DOUB N N 17 72D CAH HAH SING N N 18 72D CAI HAI SING N N 19 72D NAP HAP SING N N 20 72D NAP HAQ SING N N 21 72D CAK HAK SING N N 22 72D CAL HAL SING N N 23 72D CAB HAB SING N N 24 72D CAC HAC SING N N 25 72D CAD HAD SING N N 26 72D CAE HAE SING N N 27 72D CAF HAF SING N N 28 # # 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 72D SMILES ACDLabs 12.01 "c1cc(S(=O)(=O)N)ccc1c2ccccc2" 72D InChI InChI 1.03 "InChI=1S/C12H11NO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)" 72D InChIKey InChI 1.03 JVFCCRJSBNUDDU-UHFFFAOYSA-N 72D SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2ccccc2" 72D SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2ccccc2" 72D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N" 72D SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)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 72D "SYSTEMATIC NAME" ACDLabs 12.01 "[1,1'-biphenyl]-4-sulfonamide" 72D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 4-phenylbenzenesulfonamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 72D "Create component" 2016-08-15 RCSB 72D "Initial release" 2016-12-21 RCSB 72D "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 72D _pdbx_chem_comp_synonyms.name "[1,1'-biphenyl]-4-sulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##