data_988 # _chem_comp.id 988 _chem_comp.name "8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 341.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 988 _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 3G45 _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 988 C1 C1 C 0 1 Y N N 28.766 22.951 10.538 -1.587 3.736 0.546 C1 988 1 988 C2 C2 C 0 1 Y N N 29.137 21.710 11.008 -1.223 2.376 0.577 C2 988 2 988 C3 C3 C 0 1 Y N N 29.474 21.569 12.437 0.046 1.995 0.076 C3 988 3 988 N4 N4 N 0 1 Y N N 29.427 22.646 13.254 0.873 2.920 -0.414 N4 988 4 988 C5 C5 C 0 1 Y N N 29.066 23.846 12.761 0.538 4.188 -0.444 C5 988 5 988 C6 C6 C 0 1 Y N N 28.729 24.026 11.420 -0.693 4.631 0.031 C6 988 6 988 C13 C13 C 0 1 Y N N 29.191 20.603 10.182 -2.091 1.400 1.092 C13 988 7 988 C15 C15 C 0 1 Y N N 29.551 19.340 10.671 -1.711 0.091 1.110 C15 988 8 988 C17 C17 C 0 1 Y N N 29.878 19.156 12.022 -0.470 -0.301 0.622 C17 988 9 988 C19 C19 C 0 1 Y N N 29.839 20.224 12.919 0.414 0.628 0.105 C19 988 10 988 C22 C22 C 0 1 Y N N 30.204 20.063 14.335 1.734 0.198 -0.412 C22 988 11 988 C24 C24 C 0 1 Y N N 31.410 19.465 14.629 2.555 -0.623 0.361 C24 988 12 988 C25 C25 C 0 1 Y N N 31.817 19.289 15.941 3.783 -1.021 -0.127 C25 988 13 988 C26 C26 C 0 1 Y N N 31.013 19.736 16.968 4.201 -0.606 -1.378 C26 988 14 988 C27 C27 C 0 1 Y N N 29.804 20.349 16.675 3.391 0.209 -2.149 C27 988 15 988 C28 C28 C 0 1 Y N N 29.398 20.514 15.358 2.159 0.609 -1.675 C28 988 16 988 C35 C35 C 0 1 N N N 29.614 18.175 9.696 -2.651 -0.946 1.667 C35 988 17 988 C37 C37 C 0 1 Y N N 28.608 17.118 10.028 -3.530 -1.473 0.562 C37 988 18 988 C39 C39 C 0 1 Y N N 27.275 17.263 9.655 -3.142 -2.572 -0.190 C39 988 19 988 C40 C40 C 0 1 Y N N 26.365 16.264 9.996 -3.974 -3.027 -1.196 C40 988 20 988 N41 N41 N 0 1 Y N N 26.752 15.174 10.661 -5.123 -2.430 -1.443 N41 988 21 988 C42 C42 C 0 1 Y N N 28.032 15.003 11.007 -5.524 -1.383 -0.748 C42 988 22 988 C43 C43 C 0 1 Y N N 28.997 15.970 10.697 -4.747 -0.875 0.276 C43 988 23 988 N50 N50 N 1 1 N N N 33.040 18.663 16.226 4.655 -1.893 0.692 N50 988 24 988 O52 O52 O -1 1 N N N 33.763 18.243 15.323 4.289 -2.258 1.794 O52 988 25 988 O54 O54 O 0 1 N N N 33.431 18.520 17.566 5.740 -2.244 0.263 O54 988 26 988 H1 H1 H 0 1 N N N 28.507 23.087 9.498 -2.548 4.061 0.916 H1 988 27 988 H5 H5 H 0 1 N N N 29.037 24.697 13.426 1.236 4.907 -0.848 H5 988 28 988 H6 H6 H 0 1 N N N 28.438 25.004 11.065 -0.942 5.682 -0.007 H6 988 29 988 H13 H13 H 0 1 N N N 28.950 20.714 9.135 -3.059 1.686 1.475 H13 988 30 988 H17 H17 H 0 1 N N N 30.164 18.175 12.373 -0.192 -1.345 0.648 H17 988 31 988 H24 H24 H 0 1 N N N 32.047 19.129 13.825 2.230 -0.947 1.338 H24 988 32 988 H26 H26 H 0 1 N N N 31.323 19.609 17.995 5.163 -0.919 -1.755 H26 988 33 988 H27 H27 H 0 1 N N N 29.173 20.701 17.478 3.723 0.530 -3.126 H27 988 34 988 H28 H28 H 0 1 N N N 28.456 20.993 15.136 1.526 1.242 -2.280 H28 988 35 988 H35 H35 H 0 1 N N N 29.409 18.551 8.683 -2.075 -1.766 2.095 H35 988 36 988 H35A H35A H 0 0 N N N 30.620 17.731 9.741 -3.273 -0.496 2.441 H35A 988 37 988 H39 H39 H 0 1 N N N 26.951 18.137 9.109 -2.202 -3.065 0.007 H39 988 38 988 H40 H40 H 0 1 N N N 25.328 16.374 9.717 -3.679 -3.882 -1.786 H40 988 39 988 H42 H42 H 0 1 N N N 28.326 14.107 11.533 -6.471 -0.919 -0.980 H42 988 40 988 H43 H43 H 0 1 N N N 30.030 15.822 10.976 -5.083 -0.020 0.844 H43 988 41 # 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 988 C1 C2 DOUB Y N 1 988 C1 C6 SING Y N 2 988 C1 H1 SING N N 3 988 C2 C3 SING Y N 4 988 C2 C13 SING Y N 5 988 C3 N4 DOUB Y N 6 988 C3 C19 SING Y N 7 988 N4 C5 SING Y N 8 988 C5 C6 DOUB Y N 9 988 C5 H5 SING N N 10 988 C6 H6 SING N N 11 988 C13 C15 DOUB Y N 12 988 C13 H13 SING N N 13 988 C15 C17 SING Y N 14 988 C15 C35 SING N N 15 988 C17 C19 DOUB Y N 16 988 C17 H17 SING N N 17 988 C19 C22 SING Y N 18 988 C22 C24 DOUB Y N 19 988 C22 C28 SING Y N 20 988 C24 C25 SING Y N 21 988 C24 H24 SING N N 22 988 C25 C26 DOUB Y N 23 988 C25 N50 SING N N 24 988 C26 C27 SING Y N 25 988 C26 H26 SING N N 26 988 C27 C28 DOUB Y N 27 988 C27 H27 SING N N 28 988 C28 H28 SING N N 29 988 C35 C37 SING N N 30 988 C35 H35 SING N N 31 988 C35 H35A SING N N 32 988 C37 C39 DOUB Y N 33 988 C37 C43 SING Y N 34 988 C39 C40 SING Y N 35 988 C39 H39 SING N N 36 988 C40 N41 DOUB Y N 37 988 C40 H40 SING N N 38 988 N41 C42 SING Y N 39 988 C42 C43 DOUB Y N 40 988 C42 H42 SING N N 41 988 C43 H43 SING N N 42 988 N50 O52 SING N N 43 988 N50 O54 DOUB N N 44 # 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 988 SMILES ACDLabs 11.02 "[O-][N+](=O)c1cccc(c1)c3cc(cc2cccnc23)Cc4ccncc4" 988 SMILES_CANONICAL CACTVS 3.352 "[O-][N+](=O)c1cccc(c1)c2cc(Cc3ccncc3)cc4cccnc24" 988 SMILES CACTVS 3.352 "[O-][N+](=O)c1cccc(c1)c2cc(Cc3ccncc3)cc4cccnc24" 988 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)[N+](=O)[O-])c2cc(cc3c2nccc3)Cc4ccncc4" 988 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)[N+](=O)[O-])c2cc(cc3c2nccc3)Cc4ccncc4" 988 InChI InChI 1.03 "InChI=1S/C21H15N3O2/c25-24(26)19-5-1-3-17(14-19)20-13-16(11-15-6-9-22-10-7-15)12-18-4-2-8-23-21(18)20/h1-10,12-14H,11H2" 988 InChIKey InChI 1.03 XRSKAWJXBDACRF-UHFFFAOYSA-N # 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 988 "SYSTEMATIC NAME" ACDLabs 11.02 "8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline" 988 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 988 "Create component" 2009-02-16 RCSB 988 "Modify aromatic_flag" 2011-06-04 RCSB 988 "Modify descriptor" 2011-06-04 RCSB #