data_0YO
# 
_chem_comp.id                                    0YO 
_chem_comp.name                                  "2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-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 H17 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-11 
_chem_comp.pdbx_modified_date                    2012-11-16 
_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                        371.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0YO 
_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        4HGL 
_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 
0YO C1  C1  C 0 1 Y N N 36.782 -15.119 28.333 -1.375 0.910  0.046  C1  0YO 1  
0YO C2  C2  C 0 1 Y N N 37.111 -13.037 29.241 -0.371 2.979  0.231  C2  0YO 2  
0YO C3  C3  C 0 1 Y N N 37.580 -12.503 27.973 0.876  2.375  0.155  C3  0YO 3  
0YO C7  C7  C 0 1 Y N N 36.472 -17.480 27.510 -3.858 0.737  0.064  C7  0YO 4  
0YO C8  C8  C 0 1 Y N N 35.935 -18.763 27.728 -5.009 -0.067 0.002  C8  0YO 5  
0YO C9  C9  C 0 1 Y N N 35.193 -19.000 29.083 -4.865 -1.470 -0.136 C9  0YO 6  
0YO C10 C10 C 0 1 Y N N 34.645 -20.220 29.334 -6.018 -2.272 -0.197 C10 0YO 7  
0YO C11 C11 C 0 1 Y N N 34.749 -21.367 28.346 -7.248 -1.694 -0.124 C11 0YO 8  
0YO C12 C12 C 0 1 Y N N 35.486 -21.151 27.059 -7.388 -0.314 0.011  C12 0YO 9  
0YO C13 C13 C 0 1 Y N N 36.081 -19.799 26.753 -6.295 0.495  0.074  C13 0YO 10 
0YO C14 C14 C 0 1 Y N N 38.100 -13.073 25.425 2.232  0.284  -0.078 C14 0YO 11 
0YO C15 C15 C 0 1 Y N N 38.561 -11.890 24.985 2.515  -0.950 0.432  C15 0YO 12 
0YO C16 C16 C 0 1 Y N N 38.516 -13.463 23.458 4.347  -0.121 -0.579 C16 0YO 13 
0YO C19 C19 C 0 1 N N N 39.293 -13.220 21.036 6.635  -0.922 -0.112 C19 0YO 14 
0YO C20 C20 C 0 1 N N N 38.699 -14.172 22.129 5.774  -0.087 -1.064 C20 0YO 15 
0YO C21 C21 C 0 1 N N N 37.620 -10.341 28.858 1.861  4.530  0.349  C21 0YO 16 
0YO C17 C17 C 0 1 Y N N 38.838 -12.134 23.681 3.853  -1.219 0.119  C17 0YO 17 
0YO C18 C18 C 0 1 N N N 39.322 -11.320 22.669 4.714  -2.381 0.403  C18 0YO 18 
0YO O1  O1  O 0 1 N N N 39.579 -10.126 22.850 4.255  -3.434 0.800  O1  0YO 19 
0YO N5  N5  N 0 1 N N N 39.490 -11.873 21.492 6.042  -2.216 0.199  N5  0YO 20 
0YO N4  N4  N 0 1 Y N N 38.044 -14.079 24.532 3.364  0.772  -0.697 N4  0YO 21 
0YO C4  C4  C 0 1 Y N N 37.624 -13.418 26.840 0.932  0.977  0.014  C4  0YO 22 
0YO N2  N2  N 0 1 Y N N 37.199 -14.782 27.045 -0.207 0.289  -0.036 N2  0YO 23 
0YO N1  N1  N 0 1 Y N N 36.732 -14.228 29.458 -1.459 2.228  0.174  N1  0YO 24 
0YO C5  C5  C 0 1 Y N N 36.355 -16.461 28.531 -2.622 0.111  -0.014 C5  0YO 25 
0YO N3  N3  N 0 1 Y N N 35.139 -17.968 30.035 -3.646 -2.016 -0.206 N3  0YO 26 
0YO C6  C6  C 0 1 Y N N 35.696 -16.752 29.784 -2.561 -1.285 -0.150 C6  0YO 27 
0YO O2  O2  O 0 1 N N N 37.954 -11.228 27.938 2.013  3.115  0.211  O2  0YO 28 
0YO H1  H1  H 0 1 N N N 37.083 -12.355 30.078 -0.453 4.051  0.336  H1  0YO 29 
0YO H2  H2  H 0 1 N N N 36.972 -17.256 26.579 -3.933 1.810  0.165  H2  0YO 30 
0YO H3  H3  H 0 1 N N N 34.120 -20.377 30.265 -5.928 -3.343 -0.303 H3  0YO 31 
0YO H4  H4  H 0 1 N N N 34.299 -22.324 28.567 -8.130 -2.315 -0.172 H4  0YO 32 
0YO H5  H5  H 0 1 N N N 35.591 -21.961 26.353 -8.376 0.119  0.066  H5  0YO 33 
0YO H6  H6  H 0 1 N N N 36.602 -19.619 25.824 -6.416 1.564  0.179  H6  0YO 34 
0YO H7  H7  H 0 1 N N N 38.681 -10.969 25.536 1.838  -1.595 0.973  H7  0YO 35 
0YO H8  H8  H 0 1 N N N 38.602 -13.200 20.180 7.609  -1.084 -0.573 H8  0YO 36 
0YO H9  H9  H 0 1 N N N 37.722 -14.542 21.786 5.834  -0.502 -2.070 H9  0YO 37 
0YO H10 H10 H 0 1 N N N 39.383 -15.022 22.270 6.130  0.943  -1.069 H10 0YO 38 
0YO H11 H11 H 0 1 N N N 38.053 -9.363  28.600 1.324  4.748  1.272  H11 0YO 39 
0YO H12 H12 H 0 1 N N N 36.524 -10.256 28.905 2.843  5.000  0.381  H12 0YO 40 
0YO H13 H13 H 0 1 N N N 38.005 -10.665 29.836 1.298  4.919  -0.499 H13 0YO 41 
0YO H14 H14 H 0 1 N N N 37.734 -15.023 24.647 3.434  1.630  -1.143 H14 0YO 42 
0YO H15 H15 H 0 1 N N N 35.644 -15.984 30.541 -1.597 -1.767 -0.211 H15 0YO 43 
0YO H16 H16 H 0 1 N N N 40.264 -13.624 20.714 6.776  -0.368 0.816  H16 0YO 44 
0YO H17 H17 H 0 1 N N N 39.813 -11.244 20.785 6.622  -2.991 0.261  H17 0YO 45 
# 
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 
0YO C19 N5  SING N N 1  
0YO C19 C20 SING N N 2  
0YO N5  C18 SING N N 3  
0YO C20 C16 SING N N 4  
0YO C18 O1  DOUB N N 5  
0YO C18 C17 SING N N 6  
0YO C16 C17 DOUB Y N 7  
0YO C16 N4  SING Y N 8  
0YO C17 C15 SING Y N 9  
0YO N4  C14 SING Y N 10 
0YO C15 C14 DOUB Y N 11 
0YO C14 C4  SING N N 12 
0YO C13 C12 DOUB Y N 13 
0YO C13 C8  SING Y N 14 
0YO C4  N2  DOUB Y N 15 
0YO C4  C3  SING Y N 16 
0YO N2  C1  SING Y N 17 
0YO C12 C11 SING Y N 18 
0YO C7  C8  DOUB Y N 19 
0YO C7  C5  SING Y N 20 
0YO C8  C9  SING Y N 21 
0YO O2  C3  SING N N 22 
0YO O2  C21 SING N N 23 
0YO C3  C2  DOUB Y N 24 
0YO C1  C5  SING N N 25 
0YO C1  N1  DOUB Y N 26 
0YO C11 C10 DOUB Y N 27 
0YO C5  C6  DOUB Y N 28 
0YO C9  C10 SING Y N 29 
0YO C9  N3  DOUB Y N 30 
0YO C2  N1  SING Y N 31 
0YO C6  N3  SING Y N 32 
0YO C2  H1  SING N N 33 
0YO C7  H2  SING N N 34 
0YO C10 H3  SING N N 35 
0YO C11 H4  SING N N 36 
0YO C12 H5  SING N N 37 
0YO C13 H6  SING N N 38 
0YO C15 H7  SING N N 39 
0YO C19 H8  SING N N 40 
0YO C20 H9  SING N N 41 
0YO C20 H10 SING N N 42 
0YO C21 H11 SING N N 43 
0YO C21 H12 SING N N 44 
0YO C21 H13 SING N N 45 
0YO N4  H14 SING N N 46 
0YO C6  H15 SING N N 47 
0YO C19 H16 SING N N 48 
0YO N5  H17 SING N N 49 
# 
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 
0YO SMILES           ACDLabs              12.01 "O=C2c1cc(nc1CCN2)c3nc(ncc3OC)c4cc5ccccc5nc4"                                                                                                      
0YO InChI            InChI                1.03  "InChI=1S/C21H17N5O2/c1-28-18-11-24-20(13-8-12-4-2-3-5-15(12)23-10-13)26-19(18)17-9-14-16(25-17)6-7-22-21(14)27/h2-5,8-11,25H,6-7H2,1H3,(H,22,27)" 
0YO InChIKey         InChI                1.03  CIUATZJWGJGLPW-UHFFFAOYSA-N                                                                                                                        
0YO SMILES_CANONICAL CACTVS               3.370 "COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4"                                                                                                   
0YO SMILES           CACTVS               3.370 "COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4"                                                                                                   
0YO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4"                                                                                                   
0YO SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4"                                                                                                   
# 
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 
0YO "SYSTEMATIC NAME" ACDLabs              12.01 "2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one" 
0YO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(5-methoxy-2-quinolin-3-yl-pyrimidin-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 
0YO "Create component" 2012-10-11 RCSB 
0YO "Initial release"  2012-11-16 RCSB 
# 
