data_1JT # _chem_comp.id 1JT _chem_comp.name "1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-21 _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 306.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1JT _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 4J3F _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 1JT C1 C1 C 0 1 Y N N 3.661 11.084 9.344 -3.545 0.012 -0.593 C1 1JT 1 1JT C2 C2 C 0 1 Y N N 3.844 10.978 7.946 -2.802 -0.666 0.357 C2 1JT 2 1JT C3 C3 C 0 1 Y N N 4.136 10.068 10.185 -3.129 1.238 -1.050 C3 1JT 3 1JT C4 C4 C 0 1 Y N N 4.453 9.840 7.415 -1.634 -0.109 0.853 C4 1JT 4 1JT C5 C5 C 0 1 Y N N 4.891 8.838 8.265 -1.200 1.126 0.398 C5 1JT 5 1JT C6 C6 C 0 1 Y N N 4.755 8.944 9.649 -1.955 1.814 -0.566 C6 1JT 6 1JT N7 N7 N 0 1 Y N N 5.279 7.812 10.273 -1.302 2.977 -0.823 N7 1JT 7 1JT C8 C8 C 0 1 Y N N 5.693 7.060 9.279 -0.225 3.043 -0.097 C8 1JT 8 1JT N9 N9 N 0 1 Y N N 5.495 7.609 8.049 -0.115 1.931 0.678 N9 1JT 9 1JT C10 C10 C 0 1 N N N 5.857 7.041 6.746 0.958 1.642 1.633 C10 1JT 10 1JT C11 C11 C 0 1 Y N N 7.245 7.439 6.293 2.010 0.795 0.965 C11 1JT 11 1JT C12 C12 C 0 1 Y N N 7.502 8.711 5.783 1.913 -0.584 1.002 C12 1JT 12 1JT C13 C13 C 0 1 Y N N 8.770 9.097 5.347 2.874 -1.362 0.385 C13 1JT 13 1JT C14 C14 C 0 1 Y N N 9.804 8.166 5.451 3.937 -0.759 -0.271 C14 1JT 14 1JT C15 C15 C 0 1 Y N N 9.571 6.884 5.947 4.032 0.624 -0.306 C15 1JT 15 1JT C16 C16 C 0 1 Y N N 8.295 6.535 6.360 3.069 1.398 0.312 C16 1JT 16 1JT C17 C17 C 0 1 N N N 3.429 12.091 7.016 -3.205 -2.018 0.886 C17 1JT 17 1JT C18 C18 C 0 1 N N N 2.315 12.952 7.570 -4.677 -2.295 0.589 C18 1JT 18 1JT C19 C19 C 0 1 N N N 2.595 13.407 8.996 -4.925 -2.043 -0.903 C19 1JT 19 1JT C20 C20 C 0 1 N N N 2.876 12.226 9.947 -4.826 -0.542 -1.161 C20 1JT 20 1JT O21 O21 O 0 1 N N N 11.043 8.620 5.075 4.883 -1.523 -0.877 O21 1JT 21 1JT C22 C22 C 0 1 N N N 12.169 7.790 5.379 5.950 -0.834 -1.534 C22 1JT 22 1JT C23 C23 C 0 1 N N N 8.999 10.463 4.745 2.767 -2.865 0.426 C23 1JT 23 1JT H1 H1 H 0 1 N N N 4.021 10.159 11.255 -3.716 1.760 -1.791 H1 1JT 24 1JT H2 H2 H 0 1 N N N 4.582 9.741 6.347 -1.060 -0.639 1.598 H2 1JT 25 1JT H3 H3 H 0 1 N N N 6.150 6.092 9.424 0.478 3.863 -0.107 H3 1JT 26 1JT H4 H4 H 0 1 N N N 5.130 7.390 5.997 1.405 2.576 1.972 H4 1JT 27 1JT H5 H5 H 0 1 N N N 5.812 5.944 6.817 0.548 1.104 2.488 H5 1JT 28 1JT H6 H6 H 0 1 N N N 6.691 9.422 5.723 1.085 -1.052 1.513 H6 1JT 29 1JT H7 H7 H 0 1 N N N 10.378 6.169 6.009 4.859 1.096 -0.817 H7 1JT 30 1JT H8 H8 H 0 1 N N N 8.115 5.541 6.741 3.141 2.475 0.281 H8 1JT 31 1JT H9 H9 H 0 1 N N N 3.088 11.646 6.070 -2.593 -2.786 0.414 H9 1JT 32 1JT H10 H10 H 0 1 N N N 4.303 12.731 6.826 -3.045 -2.044 1.964 H10 1JT 33 1JT H11 H11 H 0 1 N N N 2.202 13.840 6.931 -4.912 -3.331 0.831 H11 1JT 34 1JT H12 H12 H 0 1 N N N 1.381 12.372 7.560 -5.303 -1.628 1.182 H12 1JT 35 1JT H13 H13 H 0 1 N N N 3.472 14.071 8.989 -4.173 -2.567 -1.493 H13 1JT 36 1JT H14 H14 H 0 1 N N N 1.720 13.960 9.368 -5.919 -2.398 -1.175 H14 1JT 37 1JT H15 H15 H 0 1 N N N 3.442 12.610 10.808 -5.674 -0.043 -0.690 H15 1JT 38 1JT H16 H16 H 0 1 N N N 1.909 11.830 10.291 -4.853 -0.355 -2.235 H16 1JT 39 1JT H17 H17 H 0 1 N N N 13.090 8.275 5.023 6.633 -1.559 -1.975 H17 1JT 40 1JT H18 H18 H 0 1 N N N 12.231 7.640 6.467 5.542 -0.196 -2.318 H18 1JT 41 1JT H19 H19 H 0 1 N N N 12.052 6.816 4.881 6.487 -0.222 -0.809 H19 1JT 42 1JT H20 H20 H 0 1 N N N 8.830 10.419 3.659 3.287 -3.242 1.307 H20 1JT 43 1JT H21 H21 H 0 1 N N N 8.301 11.184 5.195 1.717 -3.153 0.473 H21 1JT 44 1JT H22 H22 H 0 1 N N N 10.033 10.782 4.942 3.220 -3.286 -0.471 H22 1JT 45 # 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 1JT C23 C13 SING N N 1 1JT O21 C22 SING N N 2 1JT O21 C14 SING N N 3 1JT C13 C14 DOUB Y N 4 1JT C13 C12 SING Y N 5 1JT C14 C15 SING Y N 6 1JT C12 C11 DOUB Y N 7 1JT C15 C16 DOUB Y N 8 1JT C11 C16 SING Y N 9 1JT C11 C10 SING N N 10 1JT C10 N9 SING N N 11 1JT C17 C18 SING N N 12 1JT C17 C2 SING N N 13 1JT C4 C2 DOUB Y N 14 1JT C4 C5 SING Y N 15 1JT C18 C19 SING N N 16 1JT C2 C1 SING Y N 17 1JT N9 C5 SING Y N 18 1JT N9 C8 SING Y N 19 1JT C5 C6 DOUB Y N 20 1JT C19 C20 SING N N 21 1JT C8 N7 DOUB Y N 22 1JT C1 C20 SING N N 23 1JT C1 C3 DOUB Y N 24 1JT C6 C3 SING Y N 25 1JT C6 N7 SING Y N 26 1JT C3 H1 SING N N 27 1JT C4 H2 SING N N 28 1JT C8 H3 SING N N 29 1JT C10 H4 SING N N 30 1JT C10 H5 SING N N 31 1JT C12 H6 SING N N 32 1JT C15 H7 SING N N 33 1JT C16 H8 SING N N 34 1JT C17 H9 SING N N 35 1JT C17 H10 SING N N 36 1JT C18 H11 SING N N 37 1JT C18 H12 SING N N 38 1JT C19 H13 SING N N 39 1JT C19 H14 SING N N 40 1JT C20 H15 SING N N 41 1JT C20 H16 SING N N 42 1JT C22 H17 SING N N 43 1JT C22 H18 SING N N 44 1JT C22 H19 SING N N 45 1JT C23 H20 SING N N 46 1JT C23 H21 SING N N 47 1JT C23 H22 SING N N 48 # 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 1JT SMILES ACDLabs 12.01 "n3c1c(cc2c(c1)CCCC2)n(c3)Cc4ccc(OC)c(c4)C" 1JT InChI InChI 1.03 "InChI=1S/C20H22N2O/c1-14-9-15(7-8-20(14)23-2)12-22-13-21-18-10-16-5-3-4-6-17(16)11-19(18)22/h7-11,13H,3-6,12H2,1-2H3" 1JT InChIKey InChI 1.03 BBFOREFQNPCWBB-UHFFFAOYSA-N 1JT SMILES_CANONICAL CACTVS 3.370 "COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C" 1JT SMILES CACTVS 3.370 "COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C" 1JT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4" 1JT SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4" # 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 1JT "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole" 1JT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(4-methoxy-3-methyl-phenyl)methyl]-5,6,7,8-tetrahydrobenzo[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 1JT "Create component" 2013-02-21 RCSB 1JT "Initial release" 2014-07-23 RCSB #