data_7XJ # _chem_comp.id 7XJ _chem_comp.name "1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-09 _chem_comp.pdbx_modified_date 2017-06-16 _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 292.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XJ _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 5PAJ _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 7XJ C4 C1 C 0 1 Y N N 9.023 34.959 29.103 -3.167 0.673 0.129 C4 7XJ 1 7XJ C7 C2 C 0 1 Y N N 9.760 33.306 27.520 -3.463 -1.745 0.166 C7 7XJ 2 7XJ C10 C3 C 0 1 Y N N 8.599 35.801 28.058 -1.782 0.497 0.236 C10 7XJ 3 7XJ N12 N1 N 0 1 N N N 10.581 31.638 29.730 -6.272 -1.337 -0.066 N12 7XJ 4 7XJ C13 C4 C 0 1 Y N N 9.367 34.136 26.511 -2.114 -1.894 0.275 C13 7XJ 5 7XJ C15 C5 C 0 1 Y N N 9.271 34.477 31.441 -5.107 2.047 -0.054 C15 7XJ 6 7XJ C17 C6 C 0 1 Y N N 8.864 35.321 30.451 -3.755 1.952 0.050 C17 7XJ 7 7XJ C20 C7 C 0 1 Y N N 3.512 35.067 23.479 6.651 -0.841 -0.681 C20 7XJ 8 7XJ C21 C8 C 0 1 Y N N 2.361 36.998 22.612 6.504 0.649 1.188 C21 7XJ 9 7XJ C22 C9 C 0 1 Y N N 2.417 35.628 22.841 7.228 -0.251 0.428 C22 7XJ 10 7XJ C1 C10 C 0 1 N N N 7.187 36.778 25.451 0.959 -0.111 -0.186 C1 7XJ 11 7XJ C2 C11 C 0 1 Y N N 9.596 33.701 28.850 -4.017 -0.461 0.090 C2 7XJ 12 7XJ C3 C12 C 0 1 Y N N 9.999 32.878 29.941 -5.410 -0.255 -0.025 C3 7XJ 13 7XJ N5 N2 N 0 1 N N N 8.389 36.168 25.633 0.113 -0.966 0.422 N5 7XJ 14 7XJ N6 N3 N 0 1 Y N N 9.828 33.298 31.185 -5.887 0.974 -0.093 N6 7XJ 15 7XJ N8 N4 N 0 1 N N N 6.956 37.489 24.304 2.288 -0.223 0.010 N8 7XJ 16 7XJ C9 C13 C 0 1 Y N N 8.773 35.389 26.751 -1.268 -0.781 0.309 C9 7XJ 17 7XJ O11 O1 O 0 1 N N N 6.311 36.685 26.305 0.524 0.763 -0.911 O11 7XJ 18 7XJ C14 C14 C 0 1 N N N 5.666 38.168 24.094 3.207 0.706 -0.651 C14 7XJ 19 7XJ C16 C15 C 0 1 Y N N 4.524 37.247 23.672 4.625 0.367 -0.269 C16 7XJ 20 7XJ C18 C16 C 0 1 Y N N 3.415 37.798 23.028 5.204 0.960 0.837 C18 7XJ 21 7XJ C19 C17 C 0 1 Y N N 4.566 35.876 23.904 5.351 -0.530 -1.031 C19 7XJ 22 7XJ H1 H1 H 0 1 N N N 10.197 32.345 27.291 -4.103 -2.615 0.137 H1 7XJ 23 7XJ H2 H2 H 0 1 N N N 8.144 36.756 28.275 -1.124 1.352 0.262 H2 7XJ 24 7XJ H3 H3 H 0 1 N N N 10.800 31.218 30.611 -5.919 -2.240 -0.016 H3 7XJ 25 7XJ H4 H4 H 0 1 N N N 9.944 31.052 29.230 -7.228 -1.194 -0.145 H4 7XJ 26 7XJ H5 H5 H 0 1 N N N 9.517 33.819 25.489 -1.692 -2.886 0.338 H5 7XJ 27 7XJ H6 H6 H 0 1 N N N 9.136 34.777 32.470 -5.561 3.026 -0.114 H6 7XJ 28 7XJ H7 H7 H 0 1 N N N 8.418 36.271 30.704 -3.141 2.841 0.072 H7 7XJ 29 7XJ H8 H8 H 0 1 N N N 3.549 34.001 23.648 7.218 -1.541 -1.276 H8 7XJ 30 7XJ H9 H9 H 0 1 N N N 1.507 37.434 22.116 6.955 1.109 2.055 H9 7XJ 31 7XJ H10 H10 H 0 1 N N N 1.602 34.997 22.520 8.244 -0.494 0.702 H10 7XJ 32 7XJ H11 H11 H 0 1 N N N 9.067 36.281 24.907 0.463 -1.709 0.938 H11 7XJ 33 7XJ H12 H12 H 0 1 N N N 7.668 37.548 23.604 2.635 -0.920 0.589 H12 7XJ 34 7XJ H13 H13 H 0 1 N N N 5.802 38.928 23.310 3.093 0.624 -1.732 H13 7XJ 35 7XJ H14 H14 H 0 1 N N N 5.380 38.660 25.035 2.981 1.725 -0.338 H14 7XJ 36 7XJ H15 H15 H 0 1 N N N 3.377 38.863 22.851 4.639 1.664 1.430 H15 7XJ 37 7XJ H16 H16 H 0 1 N N N 5.413 35.439 24.412 4.901 -0.987 -1.900 H16 7XJ 38 # 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 7XJ C21 C22 DOUB Y N 1 7XJ C21 C18 SING Y N 2 7XJ C22 C20 SING Y N 3 7XJ C18 C16 DOUB Y N 4 7XJ C20 C19 DOUB Y N 5 7XJ C16 C19 SING Y N 6 7XJ C16 C14 SING N N 7 7XJ C14 N8 SING N N 8 7XJ N8 C1 SING N N 9 7XJ C1 N5 SING N N 10 7XJ C1 O11 DOUB N N 11 7XJ N5 C9 SING N N 12 7XJ C13 C9 DOUB Y N 13 7XJ C13 C7 SING Y N 14 7XJ C9 C10 SING Y N 15 7XJ C7 C2 DOUB Y N 16 7XJ C10 C4 DOUB Y N 17 7XJ C2 C4 SING Y N 18 7XJ C2 C3 SING Y N 19 7XJ C4 C17 SING Y N 20 7XJ N12 C3 SING N N 21 7XJ C3 N6 DOUB Y N 22 7XJ C17 C15 DOUB Y N 23 7XJ N6 C15 SING Y N 24 7XJ C7 H1 SING N N 25 7XJ C10 H2 SING N N 26 7XJ N12 H3 SING N N 27 7XJ N12 H4 SING N N 28 7XJ C13 H5 SING N N 29 7XJ C15 H6 SING N N 30 7XJ C17 H7 SING N N 31 7XJ C20 H8 SING N N 32 7XJ C21 H9 SING N N 33 7XJ C22 H10 SING N N 34 7XJ N5 H11 SING N N 35 7XJ N8 H12 SING N N 36 7XJ C14 H13 SING N N 37 7XJ C14 H14 SING N N 38 7XJ C18 H15 SING N N 39 7XJ C19 H16 SING N N 40 # 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 7XJ InChI InChI 1.03 "InChI=1S/C17H16N4O/c18-16-15-7-6-14(10-13(15)8-9-19-16)21-17(22)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,18,19)(H2,20,21,22)" 7XJ InChIKey InChI 1.03 HFHRTXJNMUTIEE-UHFFFAOYSA-N 7XJ SMILES_CANONICAL CACTVS 3.385 "Nc1nccc2cc(NC(=O)NCc3ccccc3)ccc12" 7XJ SMILES CACTVS 3.385 "Nc1nccc2cc(NC(=O)NCc3ccccc3)ccc12" 7XJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNC(=O)Nc2ccc3c(c2)ccnc3N" 7XJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNC(=O)Nc2ccc3c(c2)ccnc3N" # 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 7XJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)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 7XJ "Create component" 2016-12-09 RCSB 7XJ "Initial release" 2017-06-21 RCSB #