data_G9K # _chem_comp.id G9K _chem_comp.name "[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-27 _chem_comp.pdbx_modified_date 2018-09-07 _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 373.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9K _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 6D88 _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 G9K C1 C1 C 0 1 N N N 13.862 -66.565 -41.915 6.060 1.281 0.167 C1 G9K 1 G9K C10 C2 C 0 1 Y N N 18.697 -68.122 -42.700 -0.233 2.525 -0.065 C10 G9K 2 G9K C11 C3 C 0 1 Y N N 19.317 -68.923 -43.620 -1.026 3.636 -0.019 C11 G9K 3 G9K C12 C4 C 0 1 Y N N 18.306 -67.297 -44.669 -2.291 1.834 -0.001 C12 G9K 4 G9K C13 C5 C 0 1 Y N N 17.853 -66.476 -45.784 -3.474 0.952 0.032 C13 G9K 5 G9K C14 C6 C 0 1 Y N N 18.000 -66.771 -47.128 -4.775 1.341 0.074 C14 G9K 6 G9K C15 C7 C 0 1 Y N N 16.969 -64.797 -47.060 -4.825 -0.907 0.062 C15 G9K 7 G9K C16 C8 C 0 1 Y N N 17.198 -65.200 -45.731 -3.475 -0.520 0.019 C16 G9K 8 G9K C17 C9 C 0 1 Y N N 16.783 -64.374 -44.679 -2.473 -1.488 -0.024 C17 G9K 9 G9K C18 C10 C 0 1 Y N N 16.174 -63.178 -44.983 -2.813 -2.822 -0.025 C18 G9K 10 G9K C19 C11 C 0 1 Y N N 15.960 -62.796 -46.307 -4.146 -3.206 0.018 C19 G9K 11 G9K C2 C12 C 0 1 Y N N 15.394 -66.793 -40.102 4.045 0.021 0.090 C2 G9K 12 G9K C20 C13 C 0 1 Y N N 16.343 -63.593 -47.364 -5.147 -2.260 0.060 C20 G9K 13 G9K C21 C14 C 0 1 Y N N 16.375 -67.335 -40.923 3.363 1.223 0.026 C21 G9K 14 G9K C3 C15 C 0 1 Y N N 15.667 -66.589 -38.740 3.341 -1.178 0.079 C3 G9K 15 G9K C4 C16 C 0 1 Y N N 16.914 -66.919 -38.219 1.949 -1.173 0.003 C4 G9K 16 G9K C5 C17 C 0 1 N N N 16.214 -66.262 -36.065 1.993 -3.490 -0.246 C5 G9K 17 G9K C6 C18 C 0 1 N N N 14.944 -65.944 -36.591 3.308 -3.493 -0.175 C6 G9K 18 G9K C7 C19 C 0 1 Y N N 17.884 -67.466 -39.042 1.263 0.021 -0.061 C7 G9K 19 G9K C8 C20 C 0 1 Y N N 17.630 -67.658 -40.398 1.968 1.231 -0.050 C8 G9K 20 G9K C9 C21 C 0 1 N N N 18.700 -68.265 -41.231 1.239 2.512 -0.119 C9 G9K 21 G9K N1 N1 N 0 1 Y N N 19.064 -68.420 -44.852 -2.316 3.202 0.022 N1 G9K 22 G9K N2 N2 N 0 1 Y N N 17.468 -65.781 -47.887 -5.583 0.244 0.088 N2 G9K 23 G9K N3 N3 N 0 1 Y N N 18.068 -67.088 -43.354 -1.041 1.436 -0.047 N3 G9K 24 G9K O1 O1 O 0 1 N N N 14.148 -66.431 -40.523 5.403 0.013 0.159 O1 G9K 25 G9K O2 O2 O 0 1 N N N 17.213 -66.731 -36.881 1.279 -2.358 -0.007 O2 G9K 26 G9K O3 O3 O 0 1 N N N 14.677 -66.056 -37.933 4.000 -2.366 0.141 O3 G9K 27 G9K O4 O4 O 0 1 N N N 19.594 -68.914 -40.688 1.853 3.557 -0.219 O4 G9K 28 G9K H1 H1 H 0 1 N N N 12.830 -66.239 -42.111 5.817 1.822 -0.748 H1 G9K 29 G9K H2 H2 H 0 1 N N N 14.559 -65.941 -42.494 5.727 1.858 1.030 H2 G9K 30 G9K H3 H3 H 0 1 N N N 13.977 -67.618 -42.213 7.139 1.132 0.224 H3 G9K 31 G9K H4 H4 H 0 1 N N N 19.905 -69.802 -43.402 -0.694 4.663 -0.014 H4 G9K 32 G9K H5 H5 H 0 1 N N N 18.471 -67.662 -47.517 -5.118 2.365 0.094 H5 G9K 33 G9K H6 H6 H 0 1 N N N 16.938 -64.669 -43.652 -1.434 -1.192 -0.058 H6 G9K 34 G9K H7 H7 H 0 1 N N N 15.857 -62.525 -44.184 -2.039 -3.574 -0.058 H7 G9K 35 G9K H8 H8 H 0 1 N N N 15.481 -61.850 -46.510 -4.401 -4.255 0.017 H8 G9K 36 G9K H9 H9 H 0 1 N N N 16.164 -63.295 -48.387 -6.182 -2.569 0.093 H9 G9K 37 G9K H10 H10 H 0 1 N N N 16.168 -67.507 -41.969 3.908 2.155 0.035 H10 G9K 38 G9K H11 H11 H 0 1 N N N 16.402 -66.135 -35.009 1.474 -4.402 -0.499 H11 G9K 39 G9K H12 H12 H 0 1 N N N 14.165 -65.605 -35.924 3.848 -4.409 -0.370 H12 G9K 40 G9K H13 H13 H 0 1 N N N 18.843 -67.745 -38.630 0.184 0.024 -0.120 H13 G9K 41 G9K H14 H14 H 0 1 N N N 19.372 -68.797 -45.726 -3.108 3.761 0.055 H14 G9K 42 G9K H15 H15 H 0 1 N N N 17.442 -65.767 -48.887 -6.552 0.269 0.117 H15 G9K 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 G9K N2 C14 SING Y N 1 G9K N2 C15 SING Y N 2 G9K C20 C15 DOUB Y N 3 G9K C20 C19 SING Y N 4 G9K C14 C13 DOUB Y N 5 G9K C15 C16 SING Y N 6 G9K C19 C18 DOUB Y N 7 G9K C13 C16 SING Y N 8 G9K C13 C12 SING N N 9 G9K C16 C17 DOUB Y N 10 G9K C18 C17 SING Y N 11 G9K N1 C12 SING Y N 12 G9K N1 C11 SING Y N 13 G9K C12 N3 DOUB Y N 14 G9K C11 C10 DOUB Y N 15 G9K N3 C10 SING Y N 16 G9K C10 C9 SING N N 17 G9K C1 O1 SING N N 18 G9K C9 O4 DOUB N N 19 G9K C9 C8 SING N N 20 G9K C21 C8 DOUB Y N 21 G9K C21 C2 SING Y N 22 G9K O1 C2 SING N N 23 G9K C8 C7 SING Y N 24 G9K C2 C3 DOUB Y N 25 G9K C7 C4 DOUB Y N 26 G9K C3 C4 SING Y N 27 G9K C3 O3 SING N N 28 G9K C4 O2 SING N N 29 G9K O3 C6 SING N N 30 G9K O2 C5 SING N N 31 G9K C6 C5 DOUB N N 32 G9K C1 H1 SING N N 33 G9K C1 H2 SING N N 34 G9K C1 H3 SING N N 35 G9K C11 H4 SING N N 36 G9K C14 H5 SING N N 37 G9K C17 H6 SING N N 38 G9K C18 H7 SING N N 39 G9K C19 H8 SING N N 40 G9K C20 H9 SING N N 41 G9K C21 H10 SING N N 42 G9K C5 H11 SING N N 43 G9K C6 H12 SING N N 44 G9K C7 H13 SING N N 45 G9K N1 H14 SING N N 46 G9K N2 H15 SING N N 47 # 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 G9K SMILES ACDLabs 12.01 "COc2c1c(OC=CO1)cc(c2)C(c3cnc(n3)c5c4c(cccc4)nc5)=O" G9K InChI InChI 1.03 "InChI=1S/C21H15N3O4/c1-26-17-8-12(9-18-20(17)28-7-6-27-18)19(25)16-11-23-21(24-16)14-10-22-15-5-3-2-4-13(14)15/h2-11,22H,1H3,(H,23,24)" G9K InChIKey InChI 1.03 MUEAWGZGNIDGNE-UHFFFAOYSA-N G9K SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc2OC=COc12)C(=O)c3c[nH]c(n3)c4c[nH]c5ccccc45" G9K SMILES CACTVS 3.385 "COc1cc(cc2OC=COc12)C(=O)c3c[nH]c(n3)c4c[nH]c5ccccc45" G9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc2c1OC=CO2)C(=O)c3c[nH]c(n3)c4c[nH]c5c4cccc5" G9K SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc2c1OC=CO2)C(=O)c3c[nH]c(n3)c4c[nH]c5c4cccc5" # 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 G9K "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone" G9K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-(1~{H}-indol-3-yl)-1~{H}-imidazol-4-yl]-(5-methoxy-1,4-benzodioxin-7-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G9K "Create component" 2018-04-27 RCSB G9K "Initial release" 2018-09-12 RCSB #