data_P4O # _chem_comp.id P4O _chem_comp.name "2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-09 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 340.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P4O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 P4O C19 C19 C 0 1 Y N N 238.710 82.557 184.331 -3.077 3.896 -1.284 C19 P4O 1 P4O C20 C20 C 0 1 Y N N 240.087 82.503 184.456 -4.329 4.520 -1.214 C20 P4O 2 P4O C25 C25 C 0 1 Y N N 240.677 81.699 185.461 -4.504 5.862 -1.591 C25 P4O 3 P4O C24 C24 C 0 1 Y N N 242.068 81.630 185.578 -5.760 6.458 -1.512 C24 P4O 4 P4O C23 C23 C 0 1 Y N N 242.859 82.376 184.683 -6.843 5.717 -1.056 C23 P4O 5 P4O C22 C22 C 0 1 Y N N 242.277 83.184 183.691 -6.669 4.382 -0.682 C22 P4O 6 P4O C21 C21 C 0 1 Y N N 240.879 83.252 183.576 -5.425 3.761 -0.751 C21 P4O 7 P4O N16 N16 N 0 1 Y N N 240.305 84.012 182.625 -5.292 2.473 -0.382 N16 P4O 8 P4O C17 C17 C 0 1 Y N N 238.986 84.074 182.508 -4.065 1.908 -0.465 C17 P4O 9 P4O C18 C18 C 0 1 Y N N 238.138 83.353 183.354 -2.936 2.568 -0.905 C18 P4O 10 P4O C14 C14 C 0 1 Y N N 236.737 83.448 183.237 -1.657 1.903 -0.968 C14 P4O 11 P4O C13 C13 C 0 1 Y N N 235.901 82.420 183.675 -1.339 0.882 -0.086 C13 P4O 12 P4O N15 N15 N 0 1 Y N N 236.205 84.576 182.739 -0.826 2.354 -1.934 N15 P4O 13 P4O C10 C10 C 0 1 Y N N 234.908 84.732 182.613 0.380 1.751 -2.019 C10 P4O 14 P4O C11 C11 C 0 1 Y N N 234.030 83.736 183.009 0.794 0.723 -1.187 C11 P4O 15 P4O C12 C12 C 0 1 Y N N 234.530 82.558 183.537 -0.089 0.287 -0.205 C12 P4O 16 P4O C2 C2 C 0 1 Y N N 233.658 81.549 183.932 0.293 -0.781 0.688 C2 P4O 17 P4O C3 C3 C 0 1 Y N N 232.346 81.506 183.683 1.542 -1.142 1.153 C3 P4O 18 P4O C4 C4 C 0 1 Y N N 231.845 80.405 184.238 1.364 -2.258 2.006 C4 P4O 19 P4O C6 C6 C 0 1 N N N 230.573 79.852 184.317 2.313 -3.059 2.757 C6 P4O 20 P4O O26 O26 O 0 1 N N N 229.596 80.545 184.077 3.527 -2.933 2.627 O26 P4O 21 P4O N7 N7 N 0 1 N N N 230.415 78.517 184.702 1.722 -3.989 3.612 N7 P4O 22 P4O C8 C8 C 0 1 N N N 231.612 77.618 185.013 0.295 -4.004 3.950 C8 P4O 23 P4O C9 C9 C 0 1 N N N 232.783 78.417 185.599 -0.610 -3.665 2.760 C9 P4O 24 P4O C5 C5 C 0 1 Y N N 232.898 79.748 184.861 0.016 -2.546 2.018 C5 P4O 25 P4O N1 N1 N 0 1 Y N N 233.997 80.466 184.640 -0.631 -1.645 1.222 N1 P4O 26 P4O H19 H19 H 0 1 N N N 238.070 81.967 185.008 -2.211 4.454 -1.637 H19 P4O 27 P4O H25 H25 H 0 1 N N N 240.048 81.121 186.159 -3.663 6.452 -1.949 H25 P4O 28 P4O H24 H24 H 0 1 N N N 242.530 81.002 186.358 -5.892 7.495 -1.804 H24 P4O 29 P4O H23 H23 H 0 1 N N N 243.958 82.326 184.761 -7.826 6.174 -0.991 H23 P4O 30 P4O H22 H22 H 0 1 N N N 242.916 83.764 183.004 -7.533 3.823 -0.328 H22 P4O 31 P4O H17 H17 H 0 1 N N N 238.595 84.725 181.708 -4.030 0.868 -0.152 H17 P4O 32 P4O H13 H13 H 0 1 N N N 236.321 81.505 184.127 -2.045 0.558 0.674 H13 P4O 33 P4O H10 H10 H 0 1 N N N 234.561 85.686 182.181 1.031 2.128 -2.801 H10 P4O 34 P4O H11 H11 H 0 1 N N N 232.941 83.880 182.905 1.778 0.283 -1.310 H11 P4O 35 P4O H3 H3 H 0 1 N N N 231.771 82.256 183.113 2.471 -0.650 0.902 H3 P4O 36 P4O H1 H1 H 0 1 N N N 234.493 80.699 185.500 -1.626 -1.620 1.044 H1 P4O 37 P4O H7 H7 H 0 1 N N N 229.445 78.205 184.755 2.340 -4.586 4.155 H7 P4O 38 P4O H8C1 1H8C H 0 0 N N N 231.926 77.034 184.117 0.161 -3.265 4.749 H8C1 P4O 39 P4O H8C2 2H8C H 0 0 N N N 231.323 76.772 185.679 0.052 -4.991 4.357 H8C2 P4O 40 P4O H9C1 1H9C H 0 0 N N N 232.695 78.550 186.702 -1.618 -3.415 3.107 H9C1 P4O 41 P4O H9C2 2H9C H 0 0 N N N 233.738 77.841 185.586 -0.686 -4.533 2.094 H9C2 P4O 42 # 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 P4O C19 C20 SING Y N 1 P4O C19 C18 DOUB Y N 2 P4O C19 H19 SING N N 3 P4O C20 C25 SING Y N 4 P4O C20 C21 DOUB Y N 5 P4O C25 C24 DOUB Y N 6 P4O C25 H25 SING N N 7 P4O C24 C23 SING Y N 8 P4O C24 H24 SING N N 9 P4O C23 C22 DOUB Y N 10 P4O C23 H23 SING N N 11 P4O C22 C21 SING Y N 12 P4O C22 H22 SING N N 13 P4O C21 N16 SING Y N 14 P4O N16 C17 DOUB Y N 15 P4O C17 C18 SING Y N 16 P4O C17 H17 SING N N 17 P4O C18 C14 SING Y N 18 P4O C14 C13 SING Y N 19 P4O C14 N15 DOUB Y N 20 P4O C13 C12 DOUB Y N 21 P4O C13 H13 SING N N 22 P4O N15 C10 SING Y N 23 P4O C10 C11 DOUB Y N 24 P4O C10 H10 SING N N 25 P4O C11 C12 SING Y N 26 P4O C11 H11 SING N N 27 P4O C12 C2 SING Y N 28 P4O C2 C3 DOUB Y N 29 P4O C2 N1 SING Y N 30 P4O C3 C4 SING Y N 31 P4O C3 H3 SING N N 32 P4O C4 C6 SING N N 33 P4O C4 C5 DOUB Y N 34 P4O C6 O26 DOUB N N 35 P4O C6 N7 SING N N 36 P4O N7 C8 SING N N 37 P4O N7 H7 SING N N 38 P4O C8 H8C2 SING N N 39 P4O C8 C9 SING N N 40 P4O C8 H8C1 SING N N 41 P4O C9 H9C1 SING N N 42 P4O C9 H9C2 SING N N 43 P4O C9 C5 SING N N 44 P4O C5 N1 SING Y N 45 P4O N1 H1 SING N N 46 # 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 P4O SMILES ACDLabs 10.04 "O=C2c1cc(nc1CCN2)c5ccnc(c3cc4ccccc4nc3)c5" P4O SMILES_CANONICAL CACTVS 3.341 "O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4" P4O SMILES CACTVS 3.341 "O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4" P4O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O" P4O SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O" P4O InChI InChI 1.03 "InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)" P4O InChIKey InChI 1.03 OWFLADWRSCINST-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 P4O "SYSTEMATIC NAME" ACDLabs 10.04 "2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one" P4O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[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 P4O "Create component" 2006-12-09 RCSB P4O "Modify aromatic_flag" 2011-06-04 RCSB P4O "Modify descriptor" 2011-06-04 RCSB #