data_5TL # _chem_comp.id 5TL _chem_comp.name "2-azanyl-5-phenyl-3-(4-sulfamoylphenyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 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 2015-11-28 _chem_comp.pdbx_modified_date 2016-10-28 _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 367.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TL _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 5EBZ _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 5TL O4 O1 O 0 1 N N N 90.390 71.105 1.913 -5.875 0.369 -1.362 O4 5TL 1 5TL S S1 S 0 1 N N N 90.307 70.811 0.521 -5.415 0.710 -0.061 S 5TL 2 5TL O2 O2 O 0 1 N N N 89.499 71.819 -0.095 -5.583 2.001 0.509 O2 5TL 3 5TL N1 N1 N 0 1 N N N 91.655 70.829 -0.105 -6.130 -0.358 0.983 N1 5TL 4 5TL CAU C1 C 0 1 Y N N 89.401 69.262 0.183 -3.685 0.379 -0.042 CAU 5TL 5 5TL CAN C2 C 0 1 Y N N 88.719 68.881 1.405 -3.148 -0.534 -0.933 CAN 5TL 6 5TL CAM C3 C 0 1 Y N N 88.167 67.619 1.220 -1.794 -0.797 -0.923 CAM 5TL 7 5TL CAT C4 C 0 1 Y N N 89.455 68.546 -1.083 -2.867 1.037 0.859 CAT 5TL 8 5TL CAS C5 C 0 1 Y N N 88.623 67.415 -1.291 -1.511 0.782 0.878 CAS 5TL 9 5TL NAY N2 N 0 1 N N N 88.267 65.823 -2.447 0.048 -2.792 0.078 NAY 5TL 10 5TL CAR C6 C 0 1 Y N N 87.942 65.011 -1.248 0.952 -1.742 0.048 CAR 5TL 11 5TL CAQ C7 C 0 1 Y N N 87.727 63.700 -1.387 2.330 -1.999 0.057 CAQ 5TL 12 5TL CAV C8 C 0 1 N N N 87.800 62.969 -2.658 2.823 -3.389 0.098 CAV 5TL 13 5TL OAO O3 O 0 1 N N N 88.072 63.570 -3.709 2.038 -4.314 0.030 OAO 5TL 14 5TL NAW N3 N 0 1 N N N 87.580 61.581 -2.751 4.144 -3.632 0.212 NAW 5TL 15 5TL CAP C9 C 0 1 Y N N 87.363 62.945 -0.269 3.235 -0.937 0.027 CAP 5TL 16 5TL CAL C10 C 0 1 Y N N 88.221 67.129 -0.061 -0.966 -0.141 -0.014 CAL 5TL 17 5TL CAJ C11 C 0 1 Y N N 87.852 65.700 -0.047 0.491 -0.419 0.002 CAJ 5TL 18 5TL CAI C12 C 0 1 Y N N 87.548 64.958 1.046 1.400 0.631 -0.028 CAI 5TL 19 5TL CAH C13 C 0 1 Y N N 87.289 63.627 0.965 2.770 0.372 -0.013 CAH 5TL 20 5TL CAG C14 C 0 1 Y N N 86.929 62.937 2.127 3.735 1.499 -0.045 CAG 5TL 21 5TL CAD C15 C 0 1 Y N N 86.850 63.633 3.349 5.105 1.246 -0.035 CAD 5TL 22 5TL CAC C16 C 0 1 Y N N 86.454 62.947 4.519 5.999 2.298 -0.066 CAC 5TL 23 5TL CAF C17 C 0 1 Y N N 86.612 61.565 2.047 3.274 2.813 -0.090 CAF 5TL 24 5TL CAE C18 C 0 1 Y N N 86.224 60.886 3.221 4.176 3.857 -0.120 CAE 5TL 25 5TL CAB C19 C 0 1 Y N N 86.147 61.572 4.450 5.536 3.601 -0.105 CAB 5TL 26 5TL H1 H1 H 0 1 N N N 92.229 70.128 0.318 -6.800 -0.979 0.657 H1 5TL 27 5TL H2 H2 H 0 1 N N N 91.570 70.644 -1.084 -5.879 -0.363 1.919 H2 5TL 28 5TL H3 H3 H 0 1 N N N 88.652 69.476 2.304 -3.791 -1.041 -1.637 H3 5TL 29 5TL H4 H4 H 0 1 N N N 87.724 67.060 2.031 -1.376 -1.510 -1.618 H4 5TL 30 5TL H5 H5 H 0 1 N N N 90.127 68.875 -1.862 -3.291 1.752 1.549 H5 5TL 31 5TL H6 H6 H 0 1 N N N 88.379 66.915 -2.217 -0.874 1.296 1.582 H6 5TL 32 5TL H7 H7 H 0 1 N N N 88.398 66.777 -2.178 -0.830 -2.665 0.469 H7 5TL 33 5TL H8 H8 H 0 1 N N N 89.106 65.476 -2.867 0.294 -3.654 -0.292 H8 5TL 34 5TL H9 H9 H 0 1 N N N 87.646 61.123 -3.637 4.770 -2.894 0.266 H9 5TL 35 5TL H10 H10 H 0 1 N N N 87.358 61.054 -1.931 4.468 -4.546 0.239 H10 5TL 36 5TL H11 H11 H 0 1 N N N 87.148 61.889 -0.345 4.297 -1.132 0.034 H11 5TL 37 5TL H12 H12 H 0 1 N N N 87.511 65.440 2.012 1.044 1.650 -0.063 H12 5TL 38 5TL H13 H13 H 0 1 N N N 87.091 64.685 3.391 5.468 0.229 -0.004 H13 5TL 39 5TL H14 H14 H 0 1 N N N 86.387 63.472 5.460 7.061 2.103 -0.058 H14 5TL 40 5TL H15 H15 H 0 1 N N N 86.665 61.043 1.103 2.213 3.014 -0.102 H15 5TL 41 5TL H16 H16 H 0 1 N N N 85.984 59.834 3.178 3.820 4.876 -0.156 H16 5TL 42 5TL H17 H17 H 0 1 N N N 85.851 61.042 5.343 6.238 4.421 -0.129 H17 5TL 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 5TL OAO CAV DOUB N N 1 5TL NAW CAV SING N N 2 5TL CAV CAQ SING N N 3 5TL NAY CAR SING N N 4 5TL CAQ CAR DOUB Y N 5 5TL CAQ CAP SING Y N 6 5TL CAS CAT DOUB Y N 7 5TL CAS CAL SING Y N 8 5TL CAR CAJ SING Y N 9 5TL CAT CAU SING Y N 10 5TL CAP CAH DOUB Y N 11 5TL N1 S SING N N 12 5TL O2 S DOUB N N 13 5TL CAL CAJ SING N N 14 5TL CAL CAM DOUB Y N 15 5TL CAJ CAI DOUB Y N 16 5TL CAU S SING N N 17 5TL CAU CAN DOUB Y N 18 5TL S O4 DOUB N N 19 5TL CAH CAI SING Y N 20 5TL CAH CAG SING N N 21 5TL CAM CAN SING Y N 22 5TL CAF CAG DOUB Y N 23 5TL CAF CAE SING Y N 24 5TL CAG CAD SING Y N 25 5TL CAE CAB DOUB Y N 26 5TL CAD CAC DOUB Y N 27 5TL CAB CAC SING Y N 28 5TL N1 H1 SING N N 29 5TL N1 H2 SING N N 30 5TL CAN H3 SING N N 31 5TL CAM H4 SING N N 32 5TL CAT H5 SING N N 33 5TL CAS H6 SING N N 34 5TL NAY H7 SING N N 35 5TL NAY H8 SING N N 36 5TL NAW H9 SING N N 37 5TL NAW H10 SING N N 38 5TL CAP H11 SING N N 39 5TL CAI H12 SING N N 40 5TL CAD H13 SING N N 41 5TL CAC H14 SING N N 42 5TL CAF H15 SING N N 43 5TL CAE H16 SING N N 44 5TL CAB H17 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 5TL InChI InChI 1.03 "InChI=1S/C19H17N3O3S/c20-18-16(13-6-8-15(9-7-13)26(22,24)25)10-14(11-17(18)19(21)23)12-4-2-1-3-5-12/h1-11H,20H2,(H2,21,23)(H2,22,24,25)" 5TL InChIKey InChI 1.03 IVJPEEHVYKDQEO-UHFFFAOYSA-N 5TL SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cc(cc(c1N)c2ccc(cc2)[S](N)(=O)=O)c3ccccc3" 5TL SMILES CACTVS 3.385 "NC(=O)c1cc(cc(c1N)c2ccc(cc2)[S](N)(=O)=O)c3ccccc3" 5TL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cc(c(c(c2)C(=O)N)N)c3ccc(cc3)S(=O)(=O)N" 5TL SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cc(c(c(c2)C(=O)N)N)c3ccc(cc3)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 5TL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-azanyl-5-phenyl-3-(4-sulfamoylphenyl)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 5TL "Create component" 2015-11-28 RCSB 5TL "Initial release" 2016-11-02 RCSB #