data_P3Y
# 
_chem_comp.id                                    P3Y 
_chem_comp.name                                  5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-02 
_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                        372.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P3Y 
_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        2Z60 
_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 
P3Y N1   N1   N 0 1 Y N N 16.506 -9.259  8.332  -0.049 -2.850 -0.510 N1   P3Y 1  
P3Y C2   C2   C 0 1 Y N N 17.247 -8.483  7.488  0.892  -1.942 -0.380 C2   P3Y 2  
P3Y C3   C3   C 0 1 Y N N 18.198 -7.560  7.983  0.586  -0.618 -0.054 C3   P3Y 3  
P3Y C4   C4   C 0 1 Y N N 18.346 -7.479  9.390  -0.747 -0.257 0.135  C4   P3Y 4  
P3Y C5   C5   C 0 1 Y N N 17.549 -8.309  10.252 -1.719 -1.245 -0.011 C5   P3Y 5  
P3Y C6   C6   C 0 1 Y N N 16.644 -9.180  9.683  -1.334 -2.558 -0.340 C6   P3Y 6  
P3Y C9   C9   C 0 1 Y N N 17.464 -8.456  11.667 -3.186 -1.264 0.102  C9   P3Y 7  
P3Y C10  C10  C 0 1 Y N N 16.473 -9.444  11.799 -3.576 -2.536 -0.155 C10  P3Y 8  
P3Y N11  N11  N 0 1 Y N N 15.965 -9.896  10.609 -2.481 -3.311 -0.418 N11  P3Y 9  
P3Y C14  C14  C 0 1 Y N N 18.210 -7.773  12.784 -4.064 -0.117 0.434  C14  P3Y 10 
P3Y C15  C15  C 0 1 Y N N 18.352 -6.341  12.887 -4.160 0.970  -0.441 C15  P3Y 11 
P3Y C16  C16  C 0 1 Y N N 19.091 -5.789  14.002 -4.984 2.037  -0.123 C16  P3Y 12 
P3Y C17  C17  C 0 1 Y N N 19.664 -6.625  14.976 -5.707 2.027  1.055  C17  P3Y 13 
P3Y C18  C18  C 0 1 Y N N 19.516 -8.017  14.869 -5.614 0.954  1.923  C18  P3Y 14 
P3Y C19  C19  C 0 1 Y N N 18.800 -8.585  13.785 -4.802 -0.119 1.616  C19  P3Y 15 
P3Y O1   O1   O 0 1 N N N 17.749 -5.543  11.876 -3.448 0.979  -1.598 O1   P3Y 16 
P3Y C24  C24  C 0 1 Y N N 19.008 -6.725  7.054  1.665  0.390  0.088  C24  P3Y 17 
P3Y C25  C25  C 0 1 Y N N 19.218 -5.333  7.255  1.360  1.711  0.413  C25  P3Y 18 
P3Y N26  N26  N 0 1 Y N N 19.967 -4.575  6.389  2.312  2.614  0.542  N26  P3Y 19 
P3Y C27  C27  C 0 1 Y N N 20.536 -5.164  5.291  3.584  2.316  0.373  C27  P3Y 20 
P3Y C28  C28  C 0 1 Y N N 20.373 -6.544  5.026  3.977  1.018  0.046  C28  P3Y 21 
P3Y C29  C29  C 0 1 Y N N 19.603 -7.310  5.925  3.000  0.028  -0.095 C29  P3Y 22 
P3Y C33  C33  C 0 1 N N N 21.013 -7.158  3.842  5.407  0.692  -0.142 C33  P3Y 23 
P3Y O34  O34  O 0 1 N N N 22.225 -7.406  3.885  6.144  1.486  -0.694 O34  P3Y 24 
P3Y N35  N35  N 0 1 N N N 20.249 -7.468  2.699  5.894  -0.486 0.297  N35  P3Y 25 
P3Y C41  C41  C 0 1 N N N 18.774 -7.476  2.612  7.329  -0.765 0.206  C41  P3Y 26 
P3Y C45  C45  C 0 1 N N N 21.007 -7.927  1.516  4.988  -1.486 0.866  C45  P3Y 27 
P3Y C1   C1   C 0 1 N N N 17.672 -4.112  12.008 -3.597 2.122  -2.443 C1   P3Y 28 
P3Y H11A 1H1  H 0 0 N N N 17.652 -3.842  13.074 -2.976 2.001  -3.330 H11A P3Y 29 
P3Y H12  2H1  H 0 1 N N N 18.549 -3.652  11.530 -4.641 2.221  -2.740 H12  P3Y 30 
P3Y H13  3H1  H 0 1 N N N 16.755 -3.748  11.521 -3.287 3.016  -1.901 H13  P3Y 31 
P3Y H16  H16  H 0 1 N N N 19.204 -4.718  14.087 -5.060 2.878  -0.796 H16  P3Y 32 
P3Y H17  H17  H 0 1 N N N 20.215 -6.199  15.802 -6.348 2.862  1.299  H17  P3Y 33 
P3Y H18  H18  H 0 1 N N N 19.951 -8.661  15.619 -6.182 0.953  2.841  H18  P3Y 34 
P3Y H19  H19  H 0 1 N N N 18.702 -9.659  13.721 -4.734 -0.957 2.293  H19  P3Y 35 
P3Y H10  H10  H 0 1 N N N 16.140 -9.815  12.757 -4.598 -2.884 -0.153 H10  P3Y 36 
P3Y H11  H11  H 0 1 N N N 15.260 -10.590 10.460 -2.510 -4.257 -0.630 H11  P3Y 37 
P3Y H2   H2   H 0 1 N N N 17.104 -8.576  6.421  1.923  -2.225 -0.527 H2   P3Y 38 
P3Y H4   H4   H 0 1 N N N 19.061 -6.791  9.817  -1.019 0.757  0.388  H4   P3Y 39 
P3Y H25  H25  H 0 1 N N N 18.774 -4.857  8.117  0.330  1.999  0.560  H25  P3Y 40 
P3Y H27  H27  H 0 1 N N N 21.122 -4.562  4.613  4.332  3.087  0.488  H27  P3Y 41 
P3Y H29  H29  H 0 1 N N N 19.468 -8.366  5.742  3.270  -0.988 -0.343 H29  P3Y 42 
P3Y H411 1H41 H 0 0 N N N 18.346 -7.478  3.625  7.824  -0.429 1.117  H411 P3Y 43 
P3Y H412 2H41 H 0 0 N N N 18.434 -6.580  2.072  7.483  -1.837 0.083  H412 P3Y 44 
P3Y H413 3H41 H 0 0 N N N 18.444 -8.376  2.073  7.748  -0.237 -0.651 H413 P3Y 45 
P3Y H451 1H45 H 0 0 N N N 20.322 -8.041  0.663  4.555  -2.083 0.063  H451 P3Y 46 
P3Y H452 2H45 H 0 0 N N N 21.782 -7.187  1.268  5.543  -2.136 1.543  H452 P3Y 47 
P3Y H453 3H45 H 0 0 N N N 21.481 -8.895  1.737  4.191  -0.984 1.416  H453 P3Y 48 
# 
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 
P3Y N1  C6   SING Y N 1  
P3Y N1  C2   DOUB Y N 2  
P3Y C2  C3   SING Y N 3  
P3Y C2  H2   SING N N 4  
P3Y C3  C4   DOUB Y N 5  
P3Y C3  C24  SING N N 6  
P3Y C4  C5   SING Y N 7  
P3Y C4  H4   SING N N 8  
P3Y C5  C9   SING Y N 9  
P3Y C5  C6   DOUB Y N 10 
P3Y C6  N11  SING Y N 11 
P3Y C9  C14  SING N N 12 
P3Y C9  C10  DOUB Y N 13 
P3Y C10 N11  SING Y N 14 
P3Y C10 H10  SING N N 15 
P3Y N11 H11  SING N N 16 
P3Y C14 C19  SING Y N 17 
P3Y C14 C15  DOUB Y N 18 
P3Y C15 O1   SING N N 19 
P3Y C15 C16  SING Y N 20 
P3Y C16 C17  DOUB Y N 21 
P3Y C16 H16  SING N N 22 
P3Y C17 C18  SING Y N 23 
P3Y C17 H17  SING N N 24 
P3Y C18 C19  DOUB Y N 25 
P3Y C18 H18  SING N N 26 
P3Y C19 H19  SING N N 27 
P3Y O1  C1   SING N N 28 
P3Y C24 C25  SING Y N 29 
P3Y C24 C29  DOUB Y N 30 
P3Y C25 N26  DOUB Y N 31 
P3Y C25 H25  SING N N 32 
P3Y N26 C27  SING Y N 33 
P3Y C27 C28  DOUB Y N 34 
P3Y C27 H27  SING N N 35 
P3Y C28 C29  SING Y N 36 
P3Y C28 C33  SING N N 37 
P3Y C29 H29  SING N N 38 
P3Y C33 O34  DOUB N N 39 
P3Y C33 N35  SING N N 40 
P3Y N35 C41  SING N N 41 
P3Y N35 C45  SING N N 42 
P3Y C41 H411 SING N N 43 
P3Y C41 H412 SING N N 44 
P3Y C41 H413 SING N N 45 
P3Y C45 H451 SING N N 46 
P3Y C45 H452 SING N N 47 
P3Y C45 H453 SING N N 48 
P3Y C1  H11A SING N N 49 
P3Y C1  H12  SING N N 50 
P3Y C1  H13  SING N N 51 
# 
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 
P3Y SMILES           ACDLabs              10.04 O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccccc3OC)cnc4                                                                                            
P3Y InChI            InChI                1.02b InChI=1/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)/f/h25H 
P3Y InChIKey         InChI                1.02b GYQRHHQPEMOLKH-LNNLXFCOCF                                                                                                                
P3Y SMILES_CANONICAL CACTVS               3.341 COc1ccccc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C                                                                                         
P3Y SMILES           CACTVS               3.341 COc1ccccc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C                                                                                         
P3Y SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4ccccc4OC                                                                                         
P3Y SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4ccccc4OC                                                                                         
# 
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 
P3Y "SYSTEMATIC NAME" ACDLabs              10.04 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide  
P3Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[3-(2-methoxyphenyl)-1H-pyrrolo[3,2-e]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide 
# 
