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                    2008-10-14 
_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 N 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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h23H 
P4O InChIKey         InChI                1.02b OWFLADWRSCINST-MPIMZMORCA                                                                                                                     
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                                                                                              
# 
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     
# 
