data_E70 # _chem_comp.id E70 _chem_comp.name "N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-27 _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 371.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E70 _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 3HKC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 E70 CAA CAA C 0 1 N N N 39.491 57.206 -11.937 -3.975 4.163 1.358 CAA E70 1 E70 OAS OAS O 0 1 N N N 39.890 57.563 -10.585 -3.679 3.778 0.014 OAS E70 2 E70 CAV CAV C 0 1 Y N N 40.338 56.495 -9.856 -3.352 2.476 -0.197 CAV E70 3 E70 CAL CAL C 0 1 Y N N 39.431 55.546 -9.332 -3.052 2.033 -1.477 CAL E70 4 E70 CAN CAN C 0 1 Y N N 39.892 54.455 -8.593 -2.720 0.709 -1.689 CAN E70 5 E70 CAM CAM C 0 1 Y N N 41.710 56.363 -9.632 -3.311 1.588 0.868 CAM E70 6 E70 CAO CAO C 0 1 Y N N 42.165 55.274 -8.894 -2.978 0.265 0.651 CAO E70 7 E70 CAW CAW C 0 1 Y N N 41.272 54.317 -8.379 -2.685 -0.175 -0.627 CAW E70 8 E70 SAZ SAZ S 0 1 N N N 41.872 52.912 -7.403 -2.262 -1.863 -0.900 SAZ E70 9 E70 OAB OAB O 0 1 N N N 43.346 53.083 -6.859 -2.828 -2.598 0.176 OAB E70 10 E70 OAC OAC O 0 1 N N N 40.896 52.777 -6.237 -2.553 -2.134 -2.264 OAC E70 11 E70 NAR NAR N 0 1 N N N 41.710 51.467 -8.253 -0.618 -1.988 -0.739 NAR E70 12 E70 CAX CAX C 0 1 Y N N 41.077 51.268 -9.416 -0.016 -1.743 0.501 CAX E70 13 E70 CAG CAG C 0 1 Y N N 41.536 51.866 -10.588 -0.658 -2.099 1.679 CAG E70 14 E70 CAE CAE C 0 1 Y N N 40.833 51.603 -11.773 -0.022 -1.836 2.885 CAE E70 15 E70 CAF CAF C 0 1 Y N N 39.708 50.750 -11.800 1.220 -1.235 2.878 CAF E70 16 E70 NAP NAP N 0 1 Y N N 39.312 50.185 -10.660 1.811 -0.906 1.743 NAP E70 17 E70 CAY CAY C 0 1 Y N N 39.966 50.411 -9.466 1.244 -1.143 0.571 CAY E70 18 E70 NAQ NAQ N 0 1 N N N 39.574 49.820 -8.313 1.906 -0.785 -0.601 NAQ E70 19 E70 CAU CAU C 0 1 Y N N 38.344 49.306 -8.099 3.113 -0.080 -0.536 CAU E70 20 E70 CAJ CAJ C 0 1 Y N N 38.081 48.754 -6.837 4.094 -0.292 -1.496 CAJ E70 21 E70 CAH CAH C 0 1 Y N N 36.817 48.220 -6.569 5.285 0.405 -1.431 CAH E70 22 E70 CAT CAT C 0 1 Y N N 35.804 48.236 -7.549 5.501 1.316 -0.408 CAT E70 23 E70 OAD OAD O 0 1 N N N 34.554 47.715 -7.262 6.674 2.001 -0.345 OAD E70 24 E70 CAI CAI C 0 1 Y N N 36.071 48.781 -8.821 4.521 1.529 0.551 CAI E70 25 E70 CAK CAK C 0 1 Y N N 37.333 49.312 -9.094 3.328 0.837 0.484 CAK E70 26 E70 HAA HAA H 0 1 N N N 38.396 57.116 -11.985 -4.220 5.225 1.386 HAA E70 27 E70 HAAA HAAA H 0 0 N N N 39.825 57.987 -12.636 -4.824 3.584 1.722 HAAA E70 28 E70 HAAB HAAB H 0 0 N N N 39.950 56.245 -12.213 -3.108 3.973 1.990 HAAB E70 29 E70 HAL HAL H 0 1 N N N 38.372 55.666 -9.505 -3.079 2.723 -2.308 HAL E70 30 E70 HAN HAN H 0 1 N N N 39.199 53.730 -8.193 -2.487 0.364 -2.686 HAN E70 31 E70 HAM HAM H 0 1 N N N 42.404 57.092 -10.024 -3.539 1.931 1.867 HAM E70 32 E70 HAO HAO H 0 1 N N N 43.224 55.162 -8.713 -2.946 -0.426 1.480 HAO E70 33 E70 HNAR HNAR H 0 0 N N N 42.653 51.197 -8.446 -0.073 -2.231 -1.503 HNAR E70 34 E70 HAG HAG H 0 1 N N N 42.403 52.510 -10.584 -1.631 -2.568 1.658 HAG E70 35 E70 HAE HAE H 0 1 N N N 41.162 52.066 -12.691 -0.494 -2.099 3.819 HAE E70 36 E70 HAF HAF H 0 1 N N N 39.181 50.560 -12.723 1.717 -1.029 3.814 HAF E70 37 E70 HNAQ HNAQ H 0 0 N N N 40.240 49.760 -7.570 1.530 -1.026 -1.463 HNAQ E70 38 E70 HAJ HAJ H 0 1 N N N 38.849 48.741 -6.078 3.927 -1.002 -2.293 HAJ E70 39 E70 HAH HAH H 0 1 N N N 36.614 47.790 -5.599 6.049 0.239 -2.177 HAH E70 40 E70 HOAD HOAD H 0 0 N N N 34.468 47.596 -6.323 6.665 2.841 -0.824 HOAD E70 41 E70 HAI HAI H 0 1 N N N 35.303 48.788 -9.581 4.690 2.238 1.347 HAI E70 42 E70 HAK HAK H 0 1 N N N 37.541 49.730 -10.068 2.564 1.006 1.229 HAK E70 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 E70 CAA OAS SING N N 1 E70 OAS CAV SING N N 2 E70 CAV CAL DOUB Y N 3 E70 CAV CAM SING Y N 4 E70 CAL CAN SING Y N 5 E70 CAN CAW DOUB Y N 6 E70 CAM CAO DOUB Y N 7 E70 CAO CAW SING Y N 8 E70 CAW SAZ SING N N 9 E70 SAZ OAB DOUB N N 10 E70 SAZ OAC DOUB N N 11 E70 SAZ NAR SING N N 12 E70 NAR CAX SING N N 13 E70 CAX CAG DOUB Y N 14 E70 CAX CAY SING Y N 15 E70 CAG CAE SING Y N 16 E70 CAE CAF DOUB Y N 17 E70 CAF NAP SING Y N 18 E70 NAP CAY DOUB Y N 19 E70 CAY NAQ SING N N 20 E70 NAQ CAU SING N N 21 E70 CAU CAJ DOUB Y N 22 E70 CAU CAK SING Y N 23 E70 CAJ CAH SING Y N 24 E70 CAH CAT DOUB Y N 25 E70 CAT OAD SING N N 26 E70 CAT CAI SING Y N 27 E70 CAI CAK DOUB Y N 28 E70 CAA HAA SING N N 29 E70 CAA HAAA SING N N 30 E70 CAA HAAB SING N N 31 E70 CAL HAL SING N N 32 E70 CAN HAN SING N N 33 E70 CAM HAM SING N N 34 E70 CAO HAO SING N N 35 E70 NAR HNAR SING N N 36 E70 CAG HAG SING N N 37 E70 CAE HAE SING N N 38 E70 CAF HAF SING N N 39 E70 NAQ HNAQ SING N N 40 E70 CAJ HAJ SING N N 41 E70 CAH HAH SING N N 42 E70 OAD HOAD SING N N 43 E70 CAI HAI SING N N 44 E70 CAK HAK 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 E70 SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(OC)cc1)Nc3cccnc3Nc2ccc(O)cc2" E70 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)Nc2cccnc2Nc3ccc(O)cc3" E70 SMILES CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)Nc2cccnc2Nc3ccc(O)cc3" E70 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)(=O)Nc2cccnc2Nc3ccc(cc3)O" E70 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)(=O)Nc2cccnc2Nc3ccc(cc3)O" E70 InChI InChI 1.03 "InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)" E70 InChIKey InChI 1.03 URCVCIZFVQDVPM-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 E70 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide" E70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-[(4-hydroxyphenyl)amino]pyridin-3-yl]-4-methoxy-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 E70 "Create component" 2009-05-27 PDBJ E70 "Modify aromatic_flag" 2011-06-04 RCSB E70 "Modify descriptor" 2011-06-04 RCSB #