data_1JN # _chem_comp.id 1JN _chem_comp.name "1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-18 _chem_comp.pdbx_modified_date 2014-07-18 _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 292.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1JN _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 4J1N _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 1JN C4 C4 C 0 1 Y N N 11.856 -4.914 -19.928 -2.624 1.437 0.508 C4 1JN 1 1JN C5 C5 C 0 1 Y N N 12.208 -7.280 -20.329 -3.730 -0.547 -0.273 C5 1JN 2 1JN C6 C6 C 0 1 N N N 11.717 -8.628 -20.797 -4.865 -1.202 -1.016 C6 1JN 3 1JN C7 C7 C 0 1 Y N N 13.510 -7.125 -19.861 -2.737 -1.321 0.296 C7 1JN 4 1JN C8 C8 C 0 1 Y N N 13.159 -4.799 -19.472 -1.639 0.658 1.084 C8 1JN 5 1JN C10 C10 C 0 1 Y N N 16.604 -7.631 -16.171 2.291 -1.524 -0.622 C10 1JN 6 1JN C13 C13 C 0 1 Y N N 16.411 -7.557 -17.552 1.522 -0.916 0.385 C13 1JN 7 1JN C15 C15 C 0 1 N N N 18.121 -11.938 -17.350 4.665 2.585 -0.310 C15 1JN 8 1JN C17 C17 C 0 1 N N N 17.813 -10.996 -18.518 3.695 2.237 0.839 C17 1JN 9 1JN C20 C20 C 0 1 Y N N 16.795 -8.584 -18.401 1.917 0.306 0.908 C20 1JN 10 1JN C22 C22 C 0 1 N N N 15.465 -5.746 -19.070 -0.613 -1.567 1.596 C22 1JN 11 1JN C1 C1 C 0 1 N N N 9.044 -6.475 -20.008 -4.520 3.016 -0.596 C1 1JN 12 1JN O2 O2 O 0 1 N N N 10.146 -6.344 -20.904 -4.643 1.600 -0.739 O2 1JN 13 1JN C3 C3 C 0 1 Y N N 11.389 -6.150 -20.365 -3.673 0.836 -0.172 C3 1JN 14 1JN C9 C9 C 0 1 Y N N 14.009 -5.895 -19.446 -1.695 -0.720 0.977 C9 1JN 15 1JN N11 N11 N 0 1 Y N N 16.109 -6.484 -15.555 1.672 -2.690 -0.943 N11 1JN 16 1JN C12 C12 C 0 1 Y N N 15.647 -5.760 -16.545 0.606 -2.834 -0.211 C12 1JN 17 1JN C14 C14 C 0 1 Y N N 17.225 -8.754 -15.616 3.444 -0.887 -1.082 C14 1JN 18 1JN C16 C16 C 0 1 N N N 18.351 -11.062 -16.126 5.017 1.191 -0.878 C16 1JN 19 1JN C18 C18 C 0 1 Y N N 17.626 -9.788 -16.466 3.825 0.317 -0.551 C18 1JN 20 1JN C19 C19 C 0 1 Y N N 17.393 -9.714 -17.843 3.061 0.921 0.439 C19 1JN 21 1JN N21 N21 N 0 1 Y N N 15.802 -6.331 -17.770 0.464 -1.770 0.624 N21 1JN 22 1JN H1 H1 H 0 1 N N N 11.207 -4.051 -19.944 -2.579 2.513 0.591 H1 1JN 23 1JN H2 H2 H 0 1 N N N 11.924 -8.742 -21.871 -5.679 -1.414 -0.323 H2 1JN 24 1JN H3 H3 H 0 1 N N N 12.235 -9.421 -20.238 -5.220 -0.534 -1.800 H3 1JN 25 1JN H4 H4 H 0 1 N N N 10.634 -8.704 -20.623 -4.517 -2.134 -1.462 H4 1JN 26 1JN H5 H5 H 0 1 N N N 14.155 -7.990 -19.819 -2.774 -2.397 0.207 H5 1JN 27 1JN H6 H6 H 0 1 N N N 13.519 -3.840 -19.131 -0.824 1.125 1.617 H6 1JN 28 1JN H7 H7 H 0 1 N N N 17.272 -12.616 -17.176 4.170 3.197 -1.064 H7 1JN 29 1JN H8 H8 H 0 1 N N N 19.023 -12.529 -17.568 5.556 3.085 0.069 H8 1JN 30 1JN H9 H9 H 0 1 N N N 16.999 -11.396 -19.141 4.242 2.123 1.775 H9 1JN 31 1JN H10 H10 H 0 1 N N N 18.706 -10.837 -19.140 2.932 3.009 0.937 H10 1JN 32 1JN H11 H11 H 0 1 N N N 16.635 -8.511 -19.467 1.329 0.777 1.682 H11 1JN 33 1JN H12 H12 H 0 1 N N N 16.075 -6.240 -19.841 -0.216 -1.062 2.478 H12 1JN 34 1JN H13 H13 H 0 1 N N N 15.708 -4.674 -19.041 -1.028 -2.532 1.886 H13 1JN 35 1JN H14 H14 H 0 1 N N N 8.119 -6.625 -20.584 -4.523 3.276 0.463 H14 1JN 36 1JN H15 H15 H 0 1 N N N 9.209 -7.339 -19.348 -3.585 3.347 -1.048 H15 1JN 37 1JN H16 H16 H 0 1 N N N 8.955 -5.562 -19.401 -5.357 3.506 -1.093 H16 1JN 38 1JN H17 H17 H 0 1 N N N 15.184 -4.795 -16.401 -0.071 -3.675 -0.263 H17 1JN 39 1JN H18 H18 H 0 1 N N N 17.392 -8.821 -14.551 4.039 -1.344 -1.859 H18 1JN 40 1JN H19 H19 H 0 1 N N N 17.927 -11.527 -15.224 5.157 1.247 -1.958 H19 1JN 41 1JN H20 H20 H 0 1 N N N 19.424 -10.875 -15.972 5.918 0.805 -0.401 H20 1JN 42 # 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 1JN O2 C3 SING N N 1 1JN O2 C1 SING N N 2 1JN C6 C5 SING N N 3 1JN C3 C5 DOUB Y N 4 1JN C3 C4 SING Y N 5 1JN C5 C7 SING Y N 6 1JN C4 C8 DOUB Y N 7 1JN C7 C9 DOUB Y N 8 1JN C8 C9 SING Y N 9 1JN C9 C22 SING N N 10 1JN C22 N21 SING N N 11 1JN C17 C19 SING N N 12 1JN C17 C15 SING N N 13 1JN C20 C19 DOUB Y N 14 1JN C20 C13 SING Y N 15 1JN C19 C18 SING Y N 16 1JN N21 C13 SING Y N 17 1JN N21 C12 SING Y N 18 1JN C13 C10 DOUB Y N 19 1JN C15 C16 SING N N 20 1JN C12 N11 DOUB Y N 21 1JN C18 C16 SING N N 22 1JN C18 C14 DOUB Y N 23 1JN C10 C14 SING Y N 24 1JN C10 N11 SING Y N 25 1JN C4 H1 SING N N 26 1JN C6 H2 SING N N 27 1JN C6 H3 SING N N 28 1JN C6 H4 SING N N 29 1JN C7 H5 SING N N 30 1JN C8 H6 SING N N 31 1JN C15 H7 SING N N 32 1JN C15 H8 SING N N 33 1JN C17 H9 SING N N 34 1JN C17 H10 SING N N 35 1JN C20 H11 SING N N 36 1JN C22 H12 SING N N 37 1JN C22 H13 SING N N 38 1JN C1 H14 SING N N 39 1JN C1 H15 SING N N 40 1JN C1 H16 SING N N 41 1JN C12 H17 SING N N 42 1JN C14 H18 SING N N 43 1JN C16 H19 SING N N 44 1JN C16 H20 SING N N 45 # 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 1JN SMILES ACDLabs 12.01 "n3c1c(cc2c(c1)CCC2)n(c3)Cc4ccc(OC)c(c4)C" 1JN InChI InChI 1.03 "InChI=1S/C19H20N2O/c1-13-8-14(6-7-19(13)22-2)11-21-12-20-17-9-15-4-3-5-16(15)10-18(17)21/h6-10,12H,3-5,11H2,1-2H3" 1JN InChIKey InChI 1.03 RDNGFVHIBLMLSY-UHFFFAOYSA-N 1JN SMILES_CANONICAL CACTVS 3.370 "COc1ccc(Cn2cnc3cc4CCCc4cc23)cc1C" 1JN SMILES CACTVS 3.370 "COc1ccc(Cn2cnc3cc4CCCc4cc23)cc1C" 1JN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCC4" 1JN SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCC4" # 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 1JN "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole" 1JN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(4-methoxy-3-methyl-phenyl)methyl]-6,7-dihydro-5H-cyclopenta[f]benzimidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1JN "Create component" 2013-02-18 RCSB 1JN "Initial release" 2014-07-23 RCSB #