data_Q5J # _chem_comp.id Q5J _chem_comp.name "4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-23 _chem_comp.pdbx_modified_date 2019-12-13 _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 340.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q5J _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 6UE5 _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 Q5J C1 C1 C 0 1 Y N N 1.084 -13.821 58.862 -1.726 0.711 2.130 C1 Q5J 1 Q5J C2 C2 C 0 1 Y N N -0.060 -13.581 58.079 -0.765 1.402 1.407 C2 Q5J 2 Q5J C3 C3 C 0 1 Y N N -1.319 -13.422 58.697 -0.784 1.394 0.023 C3 Q5J 3 Q5J O1 O1 O 0 1 N N N -4.104 -12.582 56.105 1.652 2.659 1.210 O1 Q5J 4 Q5J O2 O2 O 0 1 N N N -2.195 -14.249 55.707 2.506 2.820 -1.134 O2 Q5J 5 Q5J C11 C4 C 0 1 Y N N -1.632 -11.630 55.772 2.347 0.526 -0.017 C11 Q5J 6 Q5J C12 C5 C 0 1 Y N N -0.421 -11.902 55.087 2.170 -0.201 1.145 C12 Q5J 7 Q5J C13 C6 C 0 1 Y N N 0.408 -10.824 54.687 2.640 -1.499 1.227 C13 Q5J 8 Q5J C14 C7 C 0 1 Y N N 0.017 -9.488 54.969 3.287 -2.069 0.147 C14 Q5J 9 Q5J C15 C8 C 0 1 Y N N -1.201 -9.236 55.660 3.463 -1.342 -1.016 C15 Q5J 10 Q5J C16 C9 C 0 1 Y N N -2.030 -10.306 56.067 2.993 -0.045 -1.098 C16 Q5J 11 Q5J C17 C10 C 0 1 N N N 0.918 -8.349 54.519 3.801 -3.483 0.236 C17 Q5J 12 Q5J C10 C11 C 0 1 Y N N -2.177 -13.663 62.236 -3.157 -0.294 -2.135 C10 Q5J 13 Q5J C4 C12 C 0 1 Y N N -1.426 -13.538 60.098 -1.781 0.684 -0.653 C4 Q5J 14 Q5J C5 C13 C 0 1 Y N N -0.289 -13.788 60.943 -2.749 -0.011 0.084 C5 Q5J 15 Q5J C6 C14 C 0 1 Y N N 0.983 -13.917 60.271 -2.715 0.007 1.479 C6 Q5J 16 Q5J C7 C15 C 0 1 N N N 2.286 -14.143 61.012 -3.753 -0.746 2.270 C7 Q5J 17 Q5J C8 C16 C 0 1 Y N N -0.823 -13.859 62.295 -3.637 -0.643 -0.908 C8 Q5J 18 Q5J C9 C17 C 0 1 N N N -0.051 -14.091 63.461 -4.781 -1.461 -0.637 C9 Q5J 19 Q5J N1 N1 N 0 1 N N N 0.575 -14.276 64.413 -5.688 -2.111 -0.422 N1 Q5J 20 Q5J N2 N2 N 0 1 Y N N -2.529 -13.470 60.917 -2.059 0.491 -1.991 N2 Q5J 21 Q5J N3 N3 N 0 1 N N N -2.450 -13.124 57.944 0.189 2.094 -0.696 N3 Q5J 22 Q5J N4 N4 N 0 1 N N N 0.345 -7.015 54.625 2.756 -4.413 -0.212 N4 Q5J 23 Q5J S1 S1 S 0 1 N N N -2.696 -12.984 56.255 1.741 2.177 -0.124 S1 Q5J 24 Q5J H1 H1 H 0 1 N N N 2.046 -13.933 58.385 -1.697 0.722 3.209 H1 Q5J 25 Q5J H2 H2 H 0 1 N N N 0.025 -13.518 57.004 0.006 1.950 1.928 H2 Q5J 26 Q5J H3 H3 H 0 1 N N N -0.133 -12.920 54.872 1.664 0.244 1.989 H3 Q5J 27 Q5J H4 H4 H 0 1 N N N 1.335 -11.018 54.169 2.503 -2.066 2.135 H4 Q5J 28 Q5J H5 H5 H 0 1 N N N -1.494 -8.219 55.875 3.969 -1.788 -1.860 H5 Q5J 29 Q5J H6 H6 H 0 1 N N N -2.953 -10.115 56.595 3.128 0.522 -2.007 H6 Q5J 30 Q5J H7 H7 H 0 1 N N N 1.181 -8.522 53.465 4.681 -3.591 -0.399 H7 Q5J 31 Q5J H8 H8 H 0 1 N N N 1.830 -8.376 55.134 4.069 -3.707 1.269 H8 Q5J 32 Q5J H9 H9 H 0 1 N N N -2.853 -13.660 63.078 -3.585 -0.596 -3.080 H9 Q5J 33 Q5J H10 H10 H 0 1 N N N 2.737 -13.172 61.266 -4.603 -0.093 2.469 H10 Q5J 34 Q5J H11 H11 H 0 1 N N N 2.090 -14.708 61.935 -4.086 -1.612 1.700 H11 Q5J 35 Q5J H12 H12 H 0 1 N N N 2.977 -14.713 60.373 -3.320 -1.076 3.214 H12 Q5J 36 Q5J H13 H13 H 0 1 N N N -3.462 -13.303 60.598 -1.544 0.862 -2.724 H13 Q5J 37 Q5J H14 H14 H 0 1 N N N -2.741 -12.235 58.299 -0.045 2.530 -1.530 H14 Q5J 38 Q5J H15 H15 H 0 1 N N N 1.010 -6.340 54.307 2.445 -4.185 -1.144 H15 Q5J 39 Q5J H16 H16 H 0 1 N N N -0.480 -6.961 54.062 3.077 -5.368 -0.161 H16 Q5J 40 # # 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 Q5J C17 N4 SING N N 1 Q5J C17 C14 SING N N 2 Q5J C13 C14 DOUB Y N 3 Q5J C13 C12 SING Y N 4 Q5J C14 C15 SING Y N 5 Q5J C12 C11 DOUB Y N 6 Q5J C15 C16 DOUB Y N 7 Q5J O2 S1 DOUB N N 8 Q5J C11 C16 SING Y N 9 Q5J C11 S1 SING N N 10 Q5J O1 S1 DOUB N N 11 Q5J S1 N3 SING N N 12 Q5J N3 C3 SING N N 13 Q5J C2 C3 DOUB Y N 14 Q5J C2 C1 SING Y N 15 Q5J C3 C4 SING Y N 16 Q5J C1 C6 DOUB Y N 17 Q5J C4 N2 SING Y N 18 Q5J C4 C5 DOUB Y N 19 Q5J C6 C5 SING Y N 20 Q5J C6 C7 SING N N 21 Q5J N2 C10 SING Y N 22 Q5J C5 C8 SING Y N 23 Q5J C10 C8 DOUB Y N 24 Q5J C8 C9 SING N N 25 Q5J C9 N1 TRIP N N 26 Q5J C1 H1 SING N N 27 Q5J C2 H2 SING N N 28 Q5J C12 H3 SING N N 29 Q5J C13 H4 SING N N 30 Q5J C15 H5 SING N N 31 Q5J C16 H6 SING N N 32 Q5J C17 H7 SING N N 33 Q5J C17 H8 SING N N 34 Q5J C10 H9 SING N N 35 Q5J C7 H10 SING N N 36 Q5J C7 H11 SING N N 37 Q5J C7 H12 SING N N 38 Q5J N2 H13 SING N N 39 Q5J N3 H14 SING N N 40 Q5J N4 H15 SING N N 41 Q5J N4 H16 SING N N 42 # # 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 Q5J SMILES ACDLabs 12.01 "c1c(c3c(c(c1)NS(=O)(=O)c2ccc(cc2)CN)ncc3C#N)C" Q5J InChI InChI 1.03 "InChI=1S/C17H16N4O2S/c1-11-2-7-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-5-3-12(8-18)4-6-14/h2-7,10,20-21H,8,18H2,1H3" Q5J InChIKey InChI 1.03 YYJILEGPDDMZAV-UHFFFAOYSA-N Q5J SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c3[nH]cc(C#N)c13" Q5J SMILES CACTVS 3.385 "Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c3[nH]cc(C#N)c13" Q5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)CN" Q5J SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)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 Q5J "SYSTEMATIC NAME" ACDLabs 12.01 "4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide" Q5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(aminomethyl)-~{N}-(3-cyano-4-methyl-1~{H}-indol-7-yl)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 Q5J "Create component" 2019-09-23 RCSB Q5J "Initial release" 2019-12-18 RCSB ##