data_9RT # _chem_comp.id 9RT _chem_comp.name "4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-05 _chem_comp.pdbx_modified_date 2018-07-27 _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 277.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9RT _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 5OD5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9RT N1 N1 N 0 1 N N N -14.741 12.751 2.785 6.114 1.239 -0.296 N1 9RT 1 9RT C1 C1 C 0 1 N N N -15.845 12.066 3.496 4.888 2.007 -0.040 C1 9RT 2 9RT C2 C2 C 0 1 Y N N -16.408 10.854 2.781 3.707 1.072 -0.003 C2 9RT 3 9RT C3 C3 C 0 1 Y N N -16.439 9.611 3.395 3.320 0.495 1.192 C3 9RT 4 9RT C4 C4 C 0 1 Y N N -16.952 8.505 2.743 2.237 -0.364 1.226 C4 9RT 5 9RT C5 C5 C 0 1 Y N N -17.469 8.643 1.462 1.542 -0.646 0.064 C5 9RT 6 9RT S1 S1 S 0 1 N N N -18.104 7.228 0.616 0.162 -1.741 0.107 S1 9RT 7 9RT O1 O1 O 0 1 N N N -19.136 6.645 1.415 0.019 -2.257 -1.209 O1 9RT 8 9RT O2 O2 O 0 1 N N N -18.362 7.570 -0.747 0.340 -2.565 1.251 O2 9RT 9 9RT N2 N2 N 0 1 N N N -16.895 6.167 0.595 -1.184 -0.822 0.398 N2 9RT 10 9RT C6 C6 C 0 1 N N N -15.544 6.654 0.840 -1.623 0.168 -0.589 C6 9RT 11 9RT C7 C7 C 0 1 Y N N -14.486 5.744 0.282 -3.034 0.597 -0.278 C7 9RT 12 9RT C8 C8 C 0 1 Y N N -13.162 5.877 0.629 -3.251 1.735 0.475 C8 9RT 13 9RT C9 C9 C 0 1 Y N N -12.244 5.010 0.077 -4.553 2.121 0.756 C9 9RT 14 9RT C10 C10 C 0 1 Y N N -12.670 4.055 -0.817 -5.592 1.344 0.266 C10 9RT 15 9RT C11 C11 C 0 1 Y N N -14.007 3.982 -1.105 -5.297 0.219 -0.480 C11 9RT 16 9RT N3 N3 N 0 1 Y N N -14.911 4.820 -0.583 -4.046 -0.116 -0.732 N3 9RT 17 9RT C12 C12 C 0 1 Y N N -17.425 9.867 0.822 1.929 -0.068 -1.130 C12 9RT 18 9RT C13 C13 C 0 1 Y N N -16.910 10.963 1.492 3.009 0.795 -1.163 C13 9RT 19 9RT H1 H1 H 0 1 N N N -14.432 13.534 3.324 6.921 1.845 -0.325 H1 9RT 20 9RT H2 H2 H 0 1 N N N -13.981 12.114 2.657 6.234 0.510 0.391 H2 9RT 21 9RT H4 H4 H 0 1 N N N -16.661 12.789 3.637 4.975 2.521 0.918 H4 9RT 22 9RT H5 H5 H 0 1 N N N -15.470 11.740 4.477 4.746 2.740 -0.834 H5 9RT 23 9RT H6 H6 H 0 1 N N N -16.056 9.505 4.399 3.863 0.715 2.099 H6 9RT 24 9RT H7 H7 H 0 1 N N N -16.951 7.540 3.227 1.934 -0.815 2.159 H7 9RT 25 9RT H8 H8 H 0 1 N N N -17.093 5.479 1.293 -1.682 -0.938 1.222 H8 9RT 26 9RT H9 H9 H 0 1 N N N -15.394 6.743 1.926 -0.963 1.035 -0.553 H9 9RT 27 9RT H10 H10 H 0 1 N N N -15.437 7.644 0.373 -1.589 -0.273 -1.585 H10 9RT 28 9RT H11 H11 H 0 1 N N N -12.848 6.645 1.320 -2.418 2.316 0.841 H11 9RT 29 9RT H12 H12 H 0 1 N N N -11.200 5.080 0.344 -4.753 3.006 1.342 H12 9RT 30 9RT H13 H13 H 0 1 N N N -11.967 3.379 -1.281 -6.618 1.615 0.465 H13 9RT 31 9RT H14 H14 H 0 1 N N N -14.347 3.214 -1.784 -6.101 -0.392 -0.866 H14 9RT 32 9RT H15 H15 H 0 1 N N N -17.789 9.967 -0.190 1.386 -0.288 -2.037 H15 9RT 33 9RT H16 H16 H 0 1 N N N -16.899 11.925 1.001 3.311 1.246 -2.096 H16 9RT 34 # 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 9RT C11 C10 DOUB Y N 1 9RT C11 N3 SING Y N 2 9RT C10 C9 SING Y N 3 9RT O2 S1 DOUB N N 4 9RT N3 C7 DOUB Y N 5 9RT C9 C8 DOUB Y N 6 9RT C7 C8 SING Y N 7 9RT C7 C6 SING N N 8 9RT N2 S1 SING N N 9 9RT N2 C6 SING N N 10 9RT S1 O1 DOUB N N 11 9RT S1 C5 SING N N 12 9RT C12 C5 DOUB Y N 13 9RT C12 C13 SING Y N 14 9RT C5 C4 SING Y N 15 9RT C13 C2 DOUB Y N 16 9RT C4 C3 DOUB Y N 17 9RT C2 C3 SING Y N 18 9RT C2 C1 SING N N 19 9RT N1 C1 SING N N 20 9RT N1 H1 SING N N 21 9RT N1 H2 SING N N 22 9RT C1 H4 SING N N 23 9RT C1 H5 SING N N 24 9RT C3 H6 SING N N 25 9RT C4 H7 SING N N 26 9RT N2 H8 SING N N 27 9RT C6 H9 SING N N 28 9RT C6 H10 SING N N 29 9RT C8 H11 SING N N 30 9RT C9 H12 SING N N 31 9RT C10 H13 SING N N 32 9RT C11 H14 SING N N 33 9RT C12 H15 SING N N 34 9RT C13 H16 SING N N 35 # 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 9RT InChI InChI 1.03 "InChI=1S/C13H15N3O2S/c14-9-11-4-6-13(7-5-11)19(17,18)16-10-12-3-1-2-8-15-12/h1-8,16H,9-10,14H2" 9RT InChIKey InChI 1.03 XVNHUDOTGRKSHU-UHFFFAOYSA-N 9RT SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2" 9RT SMILES CACTVS 3.385 "NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2" 9RT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CNS(=O)(=O)c2ccc(cc2)CN" 9RT SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CNS(=O)(=O)c2ccc(cc2)CN" # 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 9RT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)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 9RT "Create component" 2017-07-05 EBI 9RT "Initial release" 2018-08-01 RCSB #