data_J7S # _chem_comp.id J7S _chem_comp.name "4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-20 _chem_comp.pdbx_modified_date 2019-08-16 _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 341.752 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J7S _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 6EG5 _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 J7S O1 O1 O 0 1 N N N 20.077 69.443 43.180 -1.368 3.645 -1.967 O1 J7S 1 J7S N N1 N 0 1 N N N 17.907 66.891 41.842 -0.179 0.511 -0.937 N J7S 2 J7S C C1 C 0 1 N N N 17.339 63.229 47.148 -4.865 -2.978 1.454 C J7S 3 J7S O O2 O 0 1 N N N 16.695 63.342 45.974 -4.903 -1.626 0.991 O J7S 4 J7S C1 C2 C 0 1 Y N N 17.108 64.336 45.108 -3.740 -1.103 0.520 C1 J7S 5 J7S C10 C3 C 0 1 Y N N 13.437 66.934 42.137 1.615 2.171 2.525 C10 J7S 6 J7S C11 C4 C 0 1 Y N N 12.786 67.009 40.904 2.860 1.672 2.890 C11 J7S 7 J7S C12 C5 C 0 1 N N N 19.077 67.643 41.834 -0.289 1.551 -1.971 C12 J7S 8 J7S C13 C6 C 0 1 Y N N 18.098 66.395 44.279 -2.523 0.736 -0.424 C13 J7S 9 J7S C14 C7 C 0 1 N N N 19.264 68.305 43.206 -1.414 2.487 -1.609 C14 J7S 10 J7S C15 C8 C 0 1 Y N N 17.809 65.538 45.376 -3.708 0.204 0.055 C15 J7S 11 J7S C2 C9 C 0 1 Y N N 16.691 64.001 43.809 -2.589 -1.878 0.506 C2 J7S 12 J7S C3 C10 C 0 1 Y N N 16.985 64.828 42.757 -1.403 -1.350 0.026 C3 J7S 13 J7S C4 C11 C 0 1 Y N N 17.675 66.018 42.985 -1.368 -0.049 -0.440 C4 J7S 14 J7S C5 C12 C 0 1 Y N N 16.950 66.986 40.770 1.050 0.095 -0.475 C5 J7S 15 J7S C6 C13 C 0 1 Y N N 16.707 67.121 38.516 2.912 -1.260 -0.669 C6 J7S 16 J7S C7 C14 C 0 1 Y N N 14.794 67.061 39.750 2.892 0.204 1.113 C7 J7S 17 J7S C8 C15 C 0 1 Y N N 15.522 66.976 40.912 1.625 0.671 0.683 C8 J7S 18 J7S C9 C16 C 0 1 Y N N 14.828 66.915 42.175 0.980 1.674 1.417 C9 J7S 19 J7S N1 N2 N 0 1 Y N N 17.472 67.050 39.568 1.728 -0.858 -1.103 N1 J7S 20 J7S N2 N3 N 0 1 Y N N 15.409 67.132 38.543 3.492 -0.761 0.399 N2 J7S 21 J7S N3 N4 N 0 1 Y N N 13.439 67.073 39.761 3.458 0.728 2.199 N3 J7S 22 J7S N4 N5 N 0 1 N N N 18.834 67.679 44.407 -2.468 2.054 -0.893 N4 J7S 23 J7S CL CL1 CL 0 0 N N N 17.539 67.228 36.985 3.738 -2.506 -1.552 CL J7S 24 J7S H1 H1 H 0 1 N N N 16.904 62.401 47.727 -5.856 -3.270 1.802 H1 J7S 25 J7S H2 H2 H 0 1 N N N 18.404 63.027 46.964 -4.559 -3.633 0.639 H2 J7S 26 J7S H3 H3 H 0 1 N N N 17.236 64.166 47.714 -4.153 -3.061 2.275 H3 J7S 27 J7S H4 H4 H 0 1 N N N 12.866 66.891 43.053 1.147 2.944 3.115 H4 J7S 28 J7S H5 H5 H 0 1 N N N 11.706 67.015 40.886 3.350 2.073 3.766 H5 J7S 29 J7S H6 H6 H 0 1 N N N 19.934 66.987 41.623 0.646 2.109 -2.028 H6 J7S 30 J7S H7 H7 H 0 1 N N N 19.010 68.419 41.058 -0.497 1.086 -2.935 H7 J7S 31 J7S H8 H8 H 0 1 N N N 18.114 65.795 46.380 -4.605 0.805 0.068 H8 J7S 32 J7S H9 H9 H 0 1 N N N 16.137 63.089 43.639 -2.619 -2.894 0.870 H9 J7S 33 J7S H10 H10 H 0 1 N N N 16.684 64.559 41.755 -0.507 -1.954 0.015 H10 J7S 34 J7S H11 H11 H 0 1 N N N 15.365 66.857 43.110 0.010 2.044 1.119 H11 J7S 35 J7S H12 H12 H 0 1 N N N 19.019 68.086 45.301 -3.199 2.662 -0.699 H12 J7S 36 # # 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 J7S CL C6 SING N N 1 J7S C6 N2 DOUB Y N 2 J7S C6 N1 SING Y N 3 J7S N2 C7 SING Y N 4 J7S N1 C5 DOUB Y N 5 J7S C7 N3 DOUB Y N 6 J7S C7 C8 SING Y N 7 J7S N3 C11 SING Y N 8 J7S C5 C8 SING Y N 9 J7S C5 N SING N N 10 J7S C11 C10 DOUB Y N 11 J7S C8 C9 DOUB Y N 12 J7S C12 N SING N N 13 J7S C12 C14 SING N N 14 J7S N C4 SING N N 15 J7S C10 C9 SING Y N 16 J7S C3 C4 DOUB Y N 17 J7S C3 C2 SING Y N 18 J7S C4 C13 SING Y N 19 J7S O1 C14 DOUB N N 20 J7S C14 N4 SING N N 21 J7S C2 C1 DOUB Y N 22 J7S C13 N4 SING N N 23 J7S C13 C15 DOUB Y N 24 J7S C1 C15 SING Y N 25 J7S C1 O SING N N 26 J7S O C SING N N 27 J7S C H1 SING N N 28 J7S C H2 SING N N 29 J7S C H3 SING N N 30 J7S C10 H4 SING N N 31 J7S C11 H5 SING N N 32 J7S C12 H6 SING N N 33 J7S C12 H7 SING N N 34 J7S C15 H8 SING N N 35 J7S C2 H9 SING N N 36 J7S C3 H10 SING N N 37 J7S C9 H11 SING N N 38 J7S N4 H12 SING N N 39 # # 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 J7S SMILES ACDLabs 12.01 "O=C1CN(c2c(N1)cc(OC)cc2)c4c3c(nccc3)nc(n4)Cl" J7S InChI InChI 1.03 "InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-10-3-2-6-18-14(10)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)" J7S InChIKey InChI 1.03 ONXVMYQYSMSLML-UHFFFAOYSA-N J7S SMILES_CANONICAL CACTVS 3.385 "COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ncccc34" J7S SMILES CACTVS 3.385 "COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ncccc34" J7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)NC(=O)CN2c3c4cccnc4nc(n3)Cl" J7S SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)NC(=O)CN2c3c4cccnc4nc(n3)Cl" # # 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 J7S "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one" J7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-chloranylpyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-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 J7S "Create component" 2018-08-20 RCSB J7S "Initial release" 2019-08-21 RCSB ##