data_JJ2 # _chem_comp.id JJ2 _chem_comp.name "1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-27 _chem_comp.pdbx_modified_date 2020-03-13 _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 364.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JJ2 _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 6QU4 _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 JJ2 O19 O1 O 0 1 N N N -24.625 49.012 -45.377 -3.675 1.865 -1.143 O19 JJ2 1 JJ2 C15 C1 C 0 1 N N N -24.044 48.607 -44.353 -2.820 1.512 -0.349 C15 JJ2 2 JJ2 N16 N1 N 0 1 N N N -24.727 47.930 -43.324 -3.068 0.506 0.514 N16 JJ2 3 JJ2 C20 C2 C 0 1 N N N -26.174 47.670 -43.431 -4.374 -0.158 0.487 C20 JJ2 4 JJ2 C21 C3 C 0 1 N N N -26.994 48.674 -42.614 -4.326 -1.339 -0.486 C21 JJ2 5 JJ2 N22 N2 N 0 1 N N N -26.993 50.042 -43.177 -5.635 -2.004 -0.512 N22 JJ2 6 JJ2 C24 C4 C 0 1 N N N -27.673 50.963 -42.247 -5.703 -2.988 -1.601 C24 JJ2 7 JJ2 C23 C5 C 0 1 N N N -27.677 50.109 -44.483 -5.934 -2.630 0.783 C23 JJ2 8 JJ2 C17 C6 C 0 1 N N N -24.055 47.503 -42.233 -2.126 0.094 1.411 C17 JJ2 9 JJ2 C18 C7 C 0 1 N N N -22.678 47.707 -42.045 -0.911 0.673 1.474 C18 JJ2 10 JJ2 C11 C8 C 0 1 Y N N -21.914 48.375 -43.000 -0.594 1.732 0.596 C11 JJ2 11 JJ2 C12 C9 C 0 1 Y N N -22.594 48.851 -44.206 -1.560 2.150 -0.329 C12 JJ2 12 JJ2 C13 C10 C 0 1 Y N N -21.619 49.483 -45.004 -0.949 3.237 -1.091 C13 JJ2 13 JJ2 C14 C11 C 0 1 Y N N -20.423 49.389 -44.330 0.295 3.399 -0.607 C14 JJ2 14 JJ2 N10 N3 N 0 1 Y N N -20.603 48.734 -43.154 0.513 2.508 0.410 N10 JJ2 15 JJ2 C9 C12 C 0 1 N N N -19.508 48.499 -42.197 1.757 2.394 1.175 C9 JJ2 16 JJ2 C1 C13 C 0 1 Y N N -19.412 49.739 -41.329 2.621 1.317 0.571 C1 JJ2 17 JJ2 C6 C14 C 0 1 Y N N -19.683 49.665 -39.951 3.531 1.637 -0.420 C6 JJ2 18 JJ2 C5 C15 C 0 1 Y N N -19.620 50.811 -39.159 4.324 0.650 -0.974 C5 JJ2 19 JJ2 C4 C16 C 0 1 Y N N -19.286 52.023 -39.752 4.209 -0.658 -0.537 C4 JJ2 20 JJ2 CL7 CL1 CL 0 0 N N N -19.183 53.507 -38.748 5.206 -1.897 -1.233 CL7 JJ2 21 JJ2 C3 C17 C 0 1 Y N N -19.018 52.109 -41.114 3.298 -0.977 0.455 C3 JJ2 22 JJ2 CL8 CL2 CL 0 0 N N N -18.588 53.704 -41.847 3.152 -2.617 1.005 CL8 JJ2 23 JJ2 C2 C18 C 0 1 Y N N -19.084 50.968 -41.904 2.508 0.013 1.013 C2 JJ2 24 JJ2 H1 H1 H 0 1 N N N -26.472 47.743 -44.487 -4.618 -0.520 1.486 H1 JJ2 25 JJ2 H2 H2 H 0 1 N N N -26.382 46.655 -43.061 -5.135 0.550 0.161 H2 JJ2 26 JJ2 H3 H3 H 0 1 N N N -28.034 48.318 -42.569 -4.082 -0.977 -1.484 H3 JJ2 27 JJ2 H4 H4 H 0 1 N N N -26.577 48.717 -41.597 -3.565 -2.047 -0.160 H4 JJ2 28 JJ2 H6 H6 H 0 1 N N N -27.177 50.927 -41.266 -4.930 -3.743 -1.457 H6 JJ2 29 JJ2 H7 H7 H 0 1 N N N -27.625 51.987 -42.645 -6.683 -3.466 -1.598 H7 JJ2 30 JJ2 H8 H8 H 0 1 N N N -28.725 50.662 -42.137 -5.547 -2.486 -2.556 H8 JJ2 31 JJ2 H9 H9 H 0 1 N N N -27.650 51.142 -44.859 -5.946 -1.867 1.561 H9 JJ2 32 JJ2 H10 H10 H 0 1 N N N -27.168 49.445 -45.198 -6.909 -3.116 0.735 H10 JJ2 33 JJ2 H11 H11 H 0 1 N N N -28.723 49.789 -44.366 -5.169 -3.372 1.013 H11 JJ2 34 JJ2 H12 H12 H 0 1 N N N -24.605 46.978 -41.466 -2.360 -0.716 2.086 H12 JJ2 35 JJ2 H13 H13 H 0 1 N N N -22.204 47.340 -41.146 -0.183 0.329 2.193 H13 JJ2 36 JJ2 H14 H14 H 0 1 N N N -21.780 49.952 -45.963 -1.405 3.796 -1.895 H14 JJ2 37 JJ2 H15 H15 H 0 1 N N N -19.480 49.779 -44.684 1.010 4.127 -0.959 H15 JJ2 38 JJ2 H16 H16 H 0 1 N N N -19.730 47.618 -41.576 2.289 3.345 1.147 H16 JJ2 39 JJ2 H17 H17 H 0 1 N N N -18.562 48.339 -42.735 1.525 2.137 2.209 H17 JJ2 40 JJ2 H18 H18 H 0 1 N N N -19.941 48.716 -39.504 3.622 2.657 -0.761 H18 JJ2 41 JJ2 H19 H19 H 0 1 N N N -19.828 50.758 -38.100 5.034 0.900 -1.749 H19 JJ2 42 JJ2 H20 H20 H 0 1 N N N -18.882 51.032 -42.963 1.800 -0.235 1.790 H20 JJ2 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 JJ2 O19 C15 DOUB N N 1 JJ2 C13 C14 DOUB Y N 2 JJ2 C13 C12 SING Y N 3 JJ2 C23 N22 SING N N 4 JJ2 C15 C12 SING N N 5 JJ2 C15 N16 SING N N 6 JJ2 C14 N10 SING Y N 7 JJ2 C12 C11 DOUB Y N 8 JJ2 C20 N16 SING N N 9 JJ2 C20 C21 SING N N 10 JJ2 N16 C17 SING N N 11 JJ2 N22 C21 SING N N 12 JJ2 N22 C24 SING N N 13 JJ2 N10 C11 SING Y N 14 JJ2 N10 C9 SING N N 15 JJ2 C11 C18 SING N N 16 JJ2 C17 C18 DOUB N N 17 JJ2 C9 C1 SING N N 18 JJ2 C2 C1 DOUB Y N 19 JJ2 C2 C3 SING Y N 20 JJ2 CL8 C3 SING N N 21 JJ2 C1 C6 SING Y N 22 JJ2 C3 C4 DOUB Y N 23 JJ2 C6 C5 DOUB Y N 24 JJ2 C4 C5 SING Y N 25 JJ2 C4 CL7 SING N N 26 JJ2 C20 H1 SING N N 27 JJ2 C20 H2 SING N N 28 JJ2 C21 H3 SING N N 29 JJ2 C21 H4 SING N N 30 JJ2 C24 H6 SING N N 31 JJ2 C24 H7 SING N N 32 JJ2 C24 H8 SING N N 33 JJ2 C23 H9 SING N N 34 JJ2 C23 H10 SING N N 35 JJ2 C23 H11 SING N N 36 JJ2 C17 H12 SING N N 37 JJ2 C18 H13 SING N N 38 JJ2 C13 H14 SING N N 39 JJ2 C14 H15 SING N N 40 JJ2 C9 H16 SING N N 41 JJ2 C9 H17 SING N N 42 JJ2 C6 H18 SING N N 43 JJ2 C5 H19 SING N N 44 JJ2 C2 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 JJ2 InChI InChI 1.03 "InChI=1S/C18H19Cl2N3O/c1-21(2)9-10-22-8-6-17-14(18(22)24)5-7-23(17)12-13-3-4-15(19)16(20)11-13/h3-8,11H,9-10,12H2,1-2H3" JJ2 InChIKey InChI 1.03 PJFCDRDJURVQPH-UHFFFAOYSA-N JJ2 SMILES_CANONICAL CACTVS 3.385 "CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O" JJ2 SMILES CACTVS 3.385 "CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O" JJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)Cl)C1=O" JJ2 SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)Cl)C1=O" # _pdbx_chem_comp_identifier.comp_id JJ2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JJ2 "Create component" 2019-02-27 RCSB JJ2 "Initial release" 2020-03-18 RCSB ##