data_JJ5 # _chem_comp.id JJ5 _chem_comp.name "1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Cl2 N2 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 293.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JJ5 _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 6QU3 _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 JJ5 O O1 O 0 1 N N N 49.681 10.215 147.430 5.072 0.299 1.778 O JJ5 1 JJ5 C13 C1 C 0 1 N N N 49.241 11.157 146.724 4.320 -0.200 0.961 C13 JJ5 2 JJ5 C C2 C 0 1 Y N N 49.528 12.572 147.082 3.254 0.623 0.383 C JJ5 3 JJ5 C3 C3 C 0 1 Y N N 50.237 13.229 148.116 2.826 2.010 0.553 C3 JJ5 4 JJ5 C2 C4 C 0 1 Y N N 50.117 14.584 147.879 1.770 2.183 -0.263 C2 JJ5 5 JJ5 N1 N1 N 0 1 N N N 48.507 10.911 145.625 4.498 -1.484 0.616 N1 JJ5 6 JJ5 C12 C5 C 0 1 N N N 48.009 11.901 144.838 3.758 -2.101 -0.243 C12 JJ5 7 JJ5 C11 C6 C 0 1 N N N 48.226 13.260 145.098 2.616 -1.376 -0.922 C11 JJ5 8 JJ5 C1 C7 C 0 1 Y N N 48.981 13.609 146.209 2.392 0.070 -0.546 C1 JJ5 9 JJ5 N N2 N 0 1 Y N N 49.371 14.758 146.750 1.515 1.012 -0.920 N JJ5 10 JJ5 C4 C8 C 0 1 N N N 49.009 16.035 146.175 0.445 0.817 -1.902 C4 JJ5 11 JJ5 C5 C9 C 0 1 Y N N 50.065 16.542 145.254 -0.762 0.228 -1.219 C5 JJ5 12 JJ5 C10 C10 C 0 1 Y N N 50.029 16.234 143.895 -0.904 -1.144 -1.128 C10 JJ5 13 JJ5 C9 C11 C 0 1 Y N N 51.005 16.748 143.051 -2.008 -1.685 -0.497 C9 JJ5 14 JJ5 C8 C12 C 0 1 Y N N 51.997 17.562 143.581 -2.972 -0.854 0.044 C8 JJ5 15 JJ5 CL CL1 CL 0 0 N N N 53.284 18.266 142.569 -4.359 -1.533 0.837 CL JJ5 16 JJ5 C7 C13 C 0 1 Y N N 52.020 17.861 144.926 -2.830 0.521 -0.047 C7 JJ5 17 JJ5 CL1 CL2 CL 0 0 N N N 53.340 18.906 145.513 -4.039 1.565 0.632 CL1 JJ5 18 JJ5 C6 C14 C 0 1 Y N N 51.049 17.359 145.777 -1.725 1.061 -0.678 C6 JJ5 19 JJ5 H1 H1 H 0 1 N N N 50.768 12.761 148.932 3.270 2.749 1.204 H1 JJ5 20 JJ5 H2 H2 H 0 1 N N N 50.541 15.372 148.484 1.212 3.100 -0.380 H2 JJ5 21 JJ5 H3 H3 H 0 1 N N N 47.420 11.628 143.975 3.956 -3.135 -0.480 H3 JJ5 22 JJ5 H4 H4 H 0 1 N N N 48.730 13.683 144.217 2.783 -1.423 -1.998 H4 JJ5 23 JJ5 H5 H5 H 0 1 N N N 47.238 13.730 145.216 1.697 -1.921 -0.705 H5 JJ5 24 JJ5 H6 H6 H 0 1 N N N 48.864 16.763 146.986 0.180 1.777 -2.345 H6 JJ5 25 JJ5 H7 H7 H 0 1 N N N 48.070 15.920 145.613 0.788 0.139 -2.683 H7 JJ5 26 JJ5 H8 H8 H 0 1 N N N 49.248 15.600 143.501 -0.152 -1.793 -1.551 H8 JJ5 27 JJ5 H9 H9 H 0 1 N N N 50.992 16.517 141.996 -2.119 -2.757 -0.427 H9 JJ5 28 JJ5 H10 H10 H 0 1 N N N 51.061 17.602 146.829 -1.611 2.132 -0.745 H10 JJ5 29 # # 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 JJ5 CL C8 SING N N 1 JJ5 C9 C8 DOUB Y N 2 JJ5 C9 C10 SING Y N 3 JJ5 C8 C7 SING Y N 4 JJ5 C10 C5 DOUB Y N 5 JJ5 C12 C11 SING N N 6 JJ5 C12 N1 DOUB N N 7 JJ5 C7 CL1 SING N N 8 JJ5 C7 C6 DOUB Y N 9 JJ5 C11 C1 SING N N 10 JJ5 C5 C6 SING Y N 11 JJ5 C5 C4 SING N N 12 JJ5 N1 C13 SING N N 13 JJ5 C4 N SING N N 14 JJ5 C1 N SING Y N 15 JJ5 C1 C DOUB Y N 16 JJ5 C13 C SING N N 17 JJ5 C13 O DOUB N N 18 JJ5 N C2 SING Y N 19 JJ5 C C3 SING Y N 20 JJ5 C2 C3 DOUB Y N 21 JJ5 C3 H1 SING N N 22 JJ5 C2 H2 SING N N 23 JJ5 C12 H3 SING N N 24 JJ5 C11 H4 SING N N 25 JJ5 C11 H5 SING N N 26 JJ5 C4 H6 SING N N 27 JJ5 C4 H7 SING N N 28 JJ5 C10 H8 SING N N 29 JJ5 C9 H9 SING N N 30 JJ5 C6 H10 SING N N 31 # # 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 JJ5 InChI InChI 1.03 "InChI=1S/C14H10Cl2N2O/c15-11-2-1-9(7-12(11)16)8-18-6-4-10-13(18)3-5-17-14(10)19/h1-2,4-7H,3,8H2" JJ5 InChIKey InChI 1.03 GULZPFKZRPRXPF-UHFFFAOYSA-N JJ5 SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl" JJ5 SMILES CACTVS 3.385 "Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl" JJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cn2ccc3c2CC=NC3=O)Cl)Cl" JJ5 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cn2ccc3c2CC=NC3=O)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id JJ5 _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]-7~{H}-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 JJ5 "Create component" 2019-02-27 RCSB JJ5 "Initial release" 2020-03-18 RCSB ##