data_Q6W
# 
_chem_comp.id                                    Q6W 
_chem_comp.name                                  "3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H30 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-04 
_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                        518.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q6W 
_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        3Q6U 
_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 
Q6W C    C    C 0 1 Y N N -5.600  -7.078  -15.223 1.762   1.690  -0.874 C    Q6W 1  
Q6W N    N    N 0 1 Y N N -6.386  -8.613  -16.890 3.545   2.973  0.030  N    Q6W 2  
Q6W O    O    O 0 1 N N N -4.823  -6.197  -13.241 0.034   1.252  -2.391 O    Q6W 3  
Q6W C1   C1   C 0 1 Y N N -6.617  -7.775  -15.856 2.277   2.914  -0.395 C1   Q6W 4  
Q6W C2   C2   C 0 1 N N N -8.034  -7.708  -15.554 1.467   4.121  -0.389 C2   Q6W 5  
Q6W C3   C3   C 0 1 N N N -8.711  -6.754  -14.889 0.188   4.230  -0.071 C3   Q6W 6  
Q6W C4   C4   C 0 1 Y N N -8.318  -5.575  -14.167 -0.709  3.168  0.353  C4   Q6W 7  
Q6W C5   C5   C 0 1 Y N N -6.925  -5.344  -13.759 -0.677  1.896  -0.254 C5   Q6W 8  
Q6W C6   C6   C 0 1 N N N -5.746  -6.218  -14.047 0.348   1.586  -1.263 C6   Q6W 9  
Q6W C7   C7   C 0 1 Y N N -4.301  -7.224  -15.680 2.602   0.577  -0.969 C7   Q6W 10 
Q6W C8   C8   C 0 1 Y N N -4.051  -8.054  -16.755 3.923   0.713  -0.551 C8   Q6W 11 
Q6W C9   C9   C 0 1 Y N N -5.119  -8.736  -17.305 4.353   1.945  -0.044 C9   Q6W 12 
Q6W C10  C10  C 0 1 Y N N -9.233  -4.670  -13.778 -1.636  3.407  1.381  C10  Q6W 13 
Q6W C11  C11  C 0 1 Y N N -8.894  -3.500  -12.999 -2.519  2.422  1.755  C11  Q6W 14 
Q6W C12  C12  C 0 1 Y N N -7.639  -3.265  -12.584 -2.511  1.185  1.123  C12  Q6W 15 
Q6W C13  C13  C 0 1 Y N N -6.557  -4.194  -12.896 -1.601  0.918  0.126  C13  Q6W 16 
Q6W C14  C14  C 0 1 Y N N -2.709  -8.184  -17.286 4.862   -0.432 -0.641 C14  Q6W 17 
Q6W C15  C15  C 0 1 N N N -7.168  -2.106  -11.792 -3.505  0.129  1.533  C15  Q6W 18 
Q6W C16  C16  C 0 1 N N N -6.525  -1.066  -12.694 -4.773  0.268  0.688  C16  Q6W 19 
Q6W C17  C17  C 0 1 N N N -5.089  -1.360  -13.067 -5.767  -0.788 1.098  C17  Q6W 20 
Q6W N18  N18  N 0 1 N N N -4.647  -0.473  -14.031 -6.966  -0.859 0.485  N18  Q6W 21 
Q6W O19  O19  O 0 1 N N N -4.402  -2.261  -12.590 -5.489  -1.575 1.978  O19  Q6W 22 
Q6W C20  C20  C 0 1 Y N N -2.380  -8.823  -18.463 6.174   -0.432 -0.262 C20  Q6W 23 
Q6W N21  N21  N 0 1 Y N N -1.030  -8.638  -18.610 6.669   -1.662 -0.507 N21  Q6W 24 
Q6W N22  N22  N 0 1 Y N N -0.466  -7.900  -17.645 5.645   -2.446 -1.051 N22  Q6W 25 
Q6W C23  C23  C 0 1 Y N N -1.495  -7.623  -16.823 4.561   -1.720 -1.128 C23  Q6W 26 
Q6W C24  C24  C 0 1 N N N -0.202  -9.123  -19.707 8.043   -2.101 -0.250 C24  Q6W 27 
Q6W C25  C25  C 0 1 N N N 0.919   -10.011 -19.188 8.170   -2.557 1.206  C25  Q6W 28 
Q6W C26  C26  C 0 1 N N N 1.923   -10.350 -20.284 9.620   -2.957 1.486  C26  Q6W 29 
Q6W N27  N27  N 0 1 N N N 2.425   -9.073  -20.847 10.503  -1.811 1.234  N27  Q6W 30 
Q6W C28  C28  C 0 1 N N N 1.348   -8.281  -21.500 10.433  -1.385 -0.170 C28  Q6W 31 
Q6W C29  C29  C 0 1 N N N 0.367   -7.906  -20.413 9.007   -0.938 -0.498 C29  Q6W 32 
Q6W C30  C30  C 0 1 N N N -3.268  -0.404  -14.441 -7.932  -1.886 0.883  C30  Q6W 33 
Q6W C31  C31  C 0 1 Y N N -2.467  0.575   -13.630 -9.182  -1.749 0.052  C31  Q6W 34 
Q6W N32  N32  N 0 1 Y N N -1.636  1.380   -14.310 -10.117 -0.895 0.417  N32  Q6W 35 
Q6W C33  C33  C 0 1 Y N N -0.921  2.255   -13.588 -11.226 -0.742 -0.280 C33  Q6W 36 
Q6W C34  C34  C 0 1 Y N N -0.986  2.373   -12.215 -11.448 -1.479 -1.428 C34  Q6W 37 
Q6W C35  C35  C 0 1 Y N N -1.847  1.533   -11.539 -10.486 -2.387 -1.844 C35  Q6W 38 
Q6W C36  C36  C 0 1 Y N N -2.596  0.623   -12.257 -9.331  -2.517 -1.088 C36  Q6W 39 
Q6W H2   H2   H 0 1 N N N -8.627  -8.537  -15.912 1.967   5.033  -0.678 H2   Q6W 40 
Q6W H3   H3   H 0 1 N N N -9.780  -6.907  -14.900 -0.238  5.220  -0.133 H3   Q6W 41 
Q6W H7   H7   H 0 1 N N N -3.491  -6.694  -15.200 2.237   -0.363 -1.356 H7   Q6W 42 
Q6W H9   H9   H 0 1 N N N -4.919  -9.412  -18.123 5.372   2.049  0.297  H9   Q6W 43 
Q6W H10  H10  H 0 1 N N N -10.264 -4.823  -14.059 -1.656  4.366  1.877  H10  Q6W 44 
Q6W H11  H11  H 0 1 N N N -9.672  -2.796  -12.744 -3.226  2.612  2.549  H11  Q6W 45 
Q6W H13  H13  H 0 1 N N N -5.553  -4.053  -12.523 -1.601  -0.046 -0.362 H13  Q6W 46 
Q6W H15  H15  H 0 1 N N N -8.026  -1.652  -11.274 -3.071  -0.859 1.377  H15  Q6W 47 
Q6W H15A H15A H 0 0 N N N -6.427  -2.451  -11.056 -3.755  0.254  2.586  H15A Q6W 48 
Q6W H16  H16  H 0 1 N N N -7.111  -1.018  -13.624 -5.208  1.255  0.844  H16  Q6W 49 
Q6W H16A H16A H 0 0 N N N -6.545  -0.102  -12.164 -4.524  0.143  -0.366 H16A Q6W 50 
Q6W HN18 HN18 H 0 0 N N N -5.309  0.143   -14.459 -7.189  -0.230 -0.219 HN18 Q6W 51 
Q6W H20  H20  H 0 1 N N N -3.044  -9.356  -19.127 6.716   0.402  0.157  H20  Q6W 52 
Q6W H23  H23  H 0 1 N N N -1.405  -7.042  -15.917 3.603   -2.048 -1.502 H23  Q6W 53 
Q6W H24  H24  H 0 1 N N N -0.802  -9.731  -20.400 8.291   -2.929 -0.914 H24  Q6W 54 
Q6W H25  H25  H 0 1 N N N 1.444   -9.481  -18.380 7.883   -1.741 1.869  H25  Q6W 55 
Q6W H25A H25A H 0 0 N N N 0.482   -10.946 -18.808 7.516   -3.412 1.378  H25A Q6W 56 
Q6W H26  H26  H 0 1 N N N 2.757   -10.931 -19.865 9.717   -3.269 2.526  H26  Q6W 57 
Q6W H26A H26A H 0 0 N N N 1.436   -10.944 -21.071 9.902   -3.783 0.831  H26A Q6W 58 
Q6W HN27 HN27 H 0 0 N N N 2.813   -8.529  -20.103 10.287  -1.046 1.855  HN27 Q6W 59 
Q6W H28  H28  H 0 1 N N N 1.766   -7.378  -21.968 11.121  -0.555 -0.332 H28  Q6W 60 
Q6W H28A H28A H 0 0 N N N 0.850   -8.879  -22.278 10.711  -2.218 -0.816 H28A Q6W 61 
Q6W H29  H29  H 0 1 N N N -0.463  -7.346  -20.869 8.952   -0.637 -1.544 H29  Q6W 62 
Q6W H29A H29A H 0 0 N N N 0.888   -7.283  -19.671 8.734   -0.097 0.138  H29A Q6W 63 
Q6W H30  H30  H 0 1 N N N -2.820  -1.402  -14.321 -7.498  -2.873 0.727  H30  Q6W 64 
Q6W H30A H30A H 0 0 N N N -3.235  -0.090  -15.495 -8.182  -1.761 1.937  H30A Q6W 65 
Q6W H33  H33  H 0 1 N N N -0.248  2.913   -14.118 -11.971 -0.032 0.050  H33  Q6W 66 
Q6W H34  H34  H 0 1 N N N -0.384  3.098   -11.687 -12.358 -1.349 -1.994 H34  Q6W 67 
Q6W H35  H35  H 0 1 N N N -1.934  1.587   -10.464 -10.632 -2.977 -2.737 H35  Q6W 68 
Q6W H36  H36  H 0 1 N N N -3.276  -0.045  -11.749 -8.559  -3.211 -1.385 H36  Q6W 69 
# 
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 
Q6W C1  C    DOUB Y N 1  
Q6W C7  C    SING Y N 2  
Q6W C   C6   SING N N 3  
Q6W C9  N    DOUB Y N 4  
Q6W N   C1   SING Y N 5  
Q6W C6  O    DOUB N N 6  
Q6W C1  C2   SING N N 7  
Q6W C2  C3   DOUB N N 8  
Q6W C2  H2   SING N N 9  
Q6W C3  C4   SING N N 10 
Q6W C3  H3   SING N N 11 
Q6W C4  C5   DOUB Y N 12 
Q6W C4  C10  SING Y N 13 
Q6W C5  C6   SING N N 14 
Q6W C5  C13  SING Y N 15 
Q6W C8  C7   DOUB Y N 16 
Q6W C7  H7   SING N N 17 
Q6W C9  C8   SING Y N 18 
Q6W C14 C8   SING Y N 19 
Q6W C9  H9   SING N N 20 
Q6W C10 C11  DOUB Y N 21 
Q6W C10 H10  SING N N 22 
Q6W C11 C12  SING Y N 23 
Q6W C11 H11  SING N N 24 
Q6W C13 C12  DOUB Y N 25 
Q6W C12 C15  SING N N 26 
Q6W C13 H13  SING N N 27 
Q6W C20 C14  DOUB Y N 28 
Q6W C14 C23  SING Y N 29 
Q6W C16 C15  SING N N 30 
Q6W C15 H15  SING N N 31 
Q6W C15 H15A SING N N 32 
Q6W C17 C16  SING N N 33 
Q6W C16 H16  SING N N 34 
Q6W C16 H16A SING N N 35 
Q6W N18 C17  SING N N 36 
Q6W C17 O19  DOUB N N 37 
Q6W C30 N18  SING N N 38 
Q6W N18 HN18 SING N N 39 
Q6W N21 C20  SING Y N 40 
Q6W C20 H20  SING N N 41 
Q6W C24 N21  SING N N 42 
Q6W N21 N22  SING Y N 43 
Q6W N22 C23  DOUB Y N 44 
Q6W C23 H23  SING N N 45 
Q6W C29 C24  SING N N 46 
Q6W C24 C25  SING N N 47 
Q6W C24 H24  SING N N 48 
Q6W C26 C25  SING N N 49 
Q6W C25 H25  SING N N 50 
Q6W C25 H25A SING N N 51 
Q6W N27 C26  SING N N 52 
Q6W C26 H26  SING N N 53 
Q6W C26 H26A SING N N 54 
Q6W C28 N27  SING N N 55 
Q6W N27 HN27 SING N N 56 
Q6W C28 C29  SING N N 57 
Q6W C28 H28  SING N N 58 
Q6W C28 H28A SING N N 59 
Q6W C29 H29  SING N N 60 
Q6W C29 H29A SING N N 61 
Q6W C30 C31  SING N N 62 
Q6W C30 H30  SING N N 63 
Q6W C30 H30A SING N N 64 
Q6W N32 C31  DOUB Y N 65 
Q6W C31 C36  SING Y N 66 
Q6W N32 C33  SING Y N 67 
Q6W C33 C34  DOUB Y N 68 
Q6W C33 H33  SING N N 69 
Q6W C34 C35  SING Y N 70 
Q6W C34 H34  SING N N 71 
Q6W C36 C35  DOUB Y N 72 
Q6W C35 H35  SING N N 73 
Q6W C36 H36  SING N N 74 
# 
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 
Q6W SMILES           ACDLabs              12.01 "O=C(NCc1ncccc1)CCc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=Cc6cc5"                                                                                                                                             
Q6W SMILES_CANONICAL CACTVS               3.370 "O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(c4)C5CCNCC5)NCc6ccccn6"                                                                                                                                             
Q6W SMILES           CACTVS               3.370 "O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(c4)C5CCNCC5)NCc6ccccn6"                                                                                                                                             
Q6W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)CNC(=O)CCc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6"                                                                                                                                         
Q6W SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)CNC(=O)CCc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6"                                                                                                                                         
Q6W InChI            InChI                1.03  "InChI=1S/C31H30N6O2/c38-30(35-19-25-3-1-2-12-33-25)9-5-21-4-6-22-7-8-29-28(31(39)27(22)15-21)16-23(17-34-29)24-18-36-37(20-24)26-10-13-32-14-11-26/h1-4,6-8,12,15-18,20,26,32H,5,9-11,13-14,19H2,(H,35,38)" 
Q6W InChIKey         InChI                1.03  PCKOOTOQVCFRHS-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 
Q6W "SYSTEMATIC NAME" ACDLabs 12.01 "3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q6W "Create component"     2011-01-04 RCSB 
Q6W "Modify aromatic_flag" 2011-06-04 RCSB 
Q6W "Modify descriptor"    2011-06-04 RCSB 
# 
