data_N84 # _chem_comp.id N84 _chem_comp.name "4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-06 _chem_comp.pdbx_modified_date 2020-05-01 _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 322.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N84 _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 6OTI _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 N84 CAA C1 C 0 1 Y N N -26.734 4.893 15.330 3.295 2.490 -0.086 CAA N84 1 N84 CAB C2 C 0 1 Y N N -25.456 4.981 14.835 1.913 2.519 -0.171 CAB N84 2 N84 CAC C3 C 0 1 Y N N -24.555 3.919 14.971 1.194 1.326 -0.179 CAC N84 3 N84 CAD C4 C 0 1 Y N N -24.930 2.769 15.631 1.866 0.115 -0.101 CAD N84 4 N84 CAE C5 C 0 1 Y N N -26.207 2.686 16.123 3.246 0.095 -0.016 CAE N84 5 N84 CAF C6 C 0 1 Y N N -27.110 3.735 15.997 3.958 1.280 -0.008 CAF N84 6 N84 CAM C7 C 0 1 N N N -22.903 4.512 13.143 -0.926 0.315 0.212 CAM N84 7 N84 CAP C8 C 0 1 N N N -21.080 5.076 11.409 -3.045 -0.840 0.548 CAP N84 8 N84 CAQ C9 C 0 1 Y N N -19.667 5.673 11.553 -4.500 -0.636 0.212 CAQ N84 9 N84 CAR C10 C 0 1 Y N N -18.548 4.837 11.620 -5.030 -1.122 -0.973 CAR N84 10 N84 CAS C11 C 0 1 Y N N -17.282 5.395 11.759 -6.368 -0.916 -1.248 CAS N84 11 N84 CAU C12 C 0 1 Y N N -18.169 7.516 11.776 -6.670 0.207 0.741 CAU N84 12 N84 CAV C13 C 0 1 Y N N -19.472 7.048 11.634 -5.341 0.039 1.083 CAV N84 13 N84 NAJ N1 N 0 1 N N N -26.108 -0.207 16.253 4.432 -1.921 -1.467 NAJ N84 14 N84 NAL N2 N 0 1 N N N -23.195 4.018 14.469 -0.205 1.348 -0.265 NAL N84 15 N84 NAN N3 N 0 1 N N N -21.510 4.595 12.719 -2.261 0.283 0.029 NAN N84 16 N84 NAT N4 N 0 1 Y N N -17.128 6.698 11.833 -7.138 -0.265 -0.398 NAT N84 17 N84 OAH O1 O 0 1 N N N -26.181 1.317 18.521 5.350 -1.170 0.698 OAH N84 18 N84 OAI O2 O 0 1 N N N -28.370 1.260 17.015 3.168 -2.385 0.601 OAI N84 19 N84 OAK O3 O 0 1 N N N -25.081 6.159 14.193 1.259 3.709 -0.247 OAK N84 20 N84 OAO O4 O 0 1 N N N -23.805 4.830 12.442 -0.373 -0.589 0.809 OAO N84 21 N84 SAG S1 S 0 1 N N N -26.722 1.206 16.995 4.098 -1.444 0.084 SAG N84 22 N84 H1 H1 H 0 1 N N N -27.432 5.707 15.203 3.855 3.414 -0.084 H1 N84 23 N84 H2 H2 H 0 1 N N N -24.235 1.952 15.758 1.312 -0.812 -0.107 H2 N84 24 N84 H3 H3 H 0 1 N N N -28.101 3.650 16.417 5.036 1.260 0.054 H3 N84 25 N84 H4 H4 H 0 1 N N N -21.776 5.849 11.050 -2.927 -0.897 1.630 H4 N84 26 N84 H5 H5 H 0 1 N N N -21.060 4.240 10.694 -2.695 -1.768 0.096 H5 N84 27 N84 H6 H6 H 0 1 N N N -18.666 3.765 11.564 -4.404 -1.656 -1.674 H6 N84 28 N84 H7 H7 H 0 1 N N N -16.416 4.751 11.807 -6.789 -1.291 -2.169 H7 N84 29 N84 H8 H8 H 0 1 N N N -18.001 8.581 11.842 -7.331 0.735 1.412 H8 N84 30 N84 H9 H9 H 0 1 N N N -20.307 7.732 11.588 -4.964 0.428 2.017 H9 N84 31 N84 H10 H10 H 0 1 N N N -26.413 -1.011 16.763 5.219 -2.456 -1.650 H10 N84 32 N84 H11 H11 H 0 1 N N N -26.443 -0.262 15.312 3.840 -1.664 -2.191 H11 N84 33 N84 H12 H12 H 0 1 N N N -22.438 3.736 15.059 -0.654 2.108 -0.669 H12 N84 34 N84 H13 H13 H 0 1 N N N -20.805 4.304 13.366 -2.703 1.004 -0.447 H13 N84 35 N84 H14 H14 H 0 1 N N N -24.549 5.951 13.434 1.016 4.079 0.612 H14 N84 36 # # 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 N84 CAP CAQ SING N N 1 N84 CAP NAN SING N N 2 N84 CAQ CAR DOUB Y N 3 N84 CAQ CAV SING Y N 4 N84 CAR CAS SING Y N 5 N84 CAV CAU DOUB Y N 6 N84 CAS NAT DOUB Y N 7 N84 CAU NAT SING Y N 8 N84 OAO CAM DOUB N N 9 N84 NAN CAM SING N N 10 N84 CAM NAL SING N N 11 N84 OAK CAB SING N N 12 N84 NAL CAC SING N N 13 N84 CAB CAC DOUB Y N 14 N84 CAB CAA SING Y N 15 N84 CAC CAD SING Y N 16 N84 CAA CAF DOUB Y N 17 N84 CAD CAE DOUB Y N 18 N84 CAF CAE SING Y N 19 N84 CAE SAG SING N N 20 N84 NAJ SAG SING N N 21 N84 SAG OAI DOUB N N 22 N84 SAG OAH DOUB N N 23 N84 CAA H1 SING N N 24 N84 CAD H2 SING N N 25 N84 CAF H3 SING N N 26 N84 CAP H4 SING N N 27 N84 CAP H5 SING N N 28 N84 CAR H6 SING N N 29 N84 CAS H7 SING N N 30 N84 CAU H8 SING N N 31 N84 CAV H9 SING N N 32 N84 NAJ H10 SING N N 33 N84 NAJ H11 SING N N 34 N84 NAL H12 SING N N 35 N84 NAN H13 SING N N 36 N84 OAK H14 SING N N 37 # # 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 N84 SMILES ACDLabs 12.01 "c1cc(cc(c1O)NC(NCc2ccncc2)=O)S(N)(=O)=O" N84 InChI InChI 1.03 "InChI=1S/C13H14N4O4S/c14-22(20,21)10-1-2-12(18)11(7-10)17-13(19)16-8-9-3-5-15-6-4-9/h1-7,18H,8H2,(H2,14,20,21)(H2,16,17,19)" N84 InChIKey InChI 1.03 QHMKXYXSZRKDAT-UHFFFAOYSA-N N84 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(O)c(NC(=O)NCc2ccncc2)c1" N84 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(O)c(NC(=O)NCc2ccncc2)c1" N84 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N)NC(=O)NCc2ccncc2)O" N84 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N)NC(=O)NCc2ccncc2)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 N84 "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide" N84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(2-oxidanyl-5-sulfamoyl-phenyl)-3-(pyridin-4-ylmethyl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N84 "Create component" 2019-05-06 RCSB N84 "Initial release" 2020-05-06 RCSB ##