data_HGF
# 
_chem_comp.id                                    HGF 
_chem_comp.name                                  "2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-03-17 
_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                        388.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HGF 
_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        3M42 
_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 
HGF N1   N1   N 0 1 Y N N 38.053 5.893  18.450 -3.292 1.271  0.032  N1   HGF 1  
HGF C3   C3   C 0 1 Y N N 38.822 6.243  17.399 -2.832 -0.029 0.056  C3   HGF 2  
HGF C4   C4   C 0 1 Y N N 38.683 5.903  16.034 -1.540 -0.590 0.097  C4   HGF 3  
HGF C5   C5   C 0 1 Y N N 39.673 6.408  15.119 -1.388 -2.001 0.114  C5   HGF 4  
HGF C6   C6   C 0 1 Y N N 39.540 6.065  13.753 -0.093 -2.540 0.153  C6   HGF 5  
HGF N8   N8   N 0 1 Y N N 38.493 5.285  13.341 0.953  -1.749 0.174  N8   HGF 6  
HGF C9   C9   C 0 1 Y N N 37.534 4.798  14.187 0.849  -0.420 0.160  C9   HGF 7  
HGF C10  C10  C 0 1 Y N N 37.618 5.101  15.566 -0.385 0.205  0.121  C10  HGF 8  
HGF C12  C12  C 0 1 Y N N 36.426 3.964  13.641 2.081  0.405  0.186  C12  HGF 9  
HGF C13  C13  C 0 1 Y N N 35.940 4.121  12.323 2.001  1.796  0.178  C13  HGF 10 
HGF N15  N15  N 0 1 Y N N 34.919 3.326  11.878 3.093  2.533  0.201  N15  HGF 11 
HGF C16  C16  C 0 1 Y N N 34.322 2.365  12.647 4.296  1.996  0.233  C16  HGF 12 
HGF C18  C18  C 0 1 Y N N 34.762 2.156  13.979 4.463  0.617  0.243  C18  HGF 13 
HGF C19  C19  C 0 1 Y N N 35.815 2.973  14.443 3.340  -0.200 0.226  C19  HGF 14 
HGF O21  O21  O 0 1 N N N 34.209 1.191  14.844 5.708  0.075  0.276  O21  HGF 15 
HGF C22  C22  C 0 1 N N N 34.994 0.158  15.476 6.811  0.984  0.299  C22  HGF 16 
HGF C25  C25  C 0 1 N N N 34.224 -0.412 16.691 8.122  0.194  0.334  C25  HGF 17 
HGF O28  O28  O 0 1 N N N 34.348 0.503  17.800 8.266  -0.544 -0.881 O28  HGF 18 
HGF C29  C29  C 0 1 N N N 33.131 0.653  18.564 9.463  -1.320 -0.950 C29  HGF 19 
HGF C33  C33  C 0 1 Y N N 40.745 7.225  15.582 -2.528 -2.826 0.091  C33  HGF 20 
HGF C35  C35  C 0 1 Y N N 40.853 7.560  16.959 -3.767 -2.276 0.050  C35  HGF 21 
HGF C37  C37  C 0 1 Y N N 39.874 7.056  17.845 -3.943 -0.882 0.031  C37  HGF 22 
HGF C38  C38  C 0 1 Y N N 39.598 7.156  19.331 -5.105 -0.002 -0.014 C38  HGF 23 
HGF C39  C39  C 0 1 Y N N 38.496 6.412  19.564 -4.634 1.292  -0.012 C39  HGF 24 
HGF C40  C40  C 0 1 N N N 37.884 6.234  20.939 -5.586 2.462  -0.053 C40  HGF 25 
HGF C43  C43  C 0 1 N N N 38.890 6.623  22.074 -6.852 2.043  -0.802 C43  HGF 26 
HGF N46  N46  N 0 1 N N N 39.931 7.611  21.711 -7.362 0.749  -0.367 N46  HGF 27 
HGF C48  C48  C 0 1 N N N 40.294 7.882  20.424 -6.545 -0.287 -0.054 C48  HGF 28 
HGF O49  O49  O 0 1 N N N 41.161 8.700  20.174 -6.983 -1.398 0.180  O49  HGF 29 
HGF H6   H6   H 0 1 N N N 40.265 6.419  13.035 0.043  -3.612 0.166  H6   HGF 30 
HGF H10  H10  H 0 1 N N N 36.876 4.723  16.254 -0.457 1.283  0.110  H10  HGF 31 
HGF H13  H13  H 0 1 N N N 36.372 4.865  11.670 1.034  2.276  0.152  H13  HGF 32 
HGF H16  H16  H 0 1 N N N 33.519 1.768  12.241 5.165  2.637  0.252  H16  HGF 33 
HGF H19  H19  H 0 1 N N N 36.169 2.835  15.454 3.438  -1.276 0.237  H19  HGF 34 
HGF H22  H22  H 0 1 N N N 35.185 -0.649 14.753 6.787  1.607  -0.595 H22  HGF 35 
HGF H22A H22A H 0 0 N N N 35.950 0.582  15.816 6.743  1.615  1.185  H22A HGF 36 
HGF H25  H25  H 0 1 N N N 33.162 -0.534 16.431 8.958  0.884  0.441  H25  HGF 37 
HGF H25A H25A H 0 0 N N N 34.646 -1.389 16.970 8.108  -0.495 1.179  H25A HGF 38 
HGF H29  H29  H 0 1 N N N 33.300 1.361  19.388 10.328 -0.662 -0.870 H29  HGF 39 
HGF H29A H29A H 0 0 N N N 32.333 1.035  17.911 9.478  -2.041 -0.132 H29A HGF 40 
HGF H29B H29B H 0 0 N N N 32.833 -0.323 18.975 9.498  -1.851 -1.902 H29B HGF 41 
HGF H33  H33  H 0 1 N N N 41.481 7.592  14.882 -2.416 -3.900 0.105  H33  HGF 42 
HGF H35  H35  H 0 1 N N N 41.660 8.182  17.318 -4.634 -2.920 0.033  H35  HGF 43 
HGF H40  H40  H 0 1 N N N 36.996 6.879  21.017 -5.845 2.758  0.964  H40  HGF 44 
HGF H40A H40A H 0 0 N N N 37.599 5.179  21.065 -5.115 3.298  -0.570 H40A HGF 45 
HGF H43  H43  H 0 1 N N N 38.303 7.054  22.898 -7.622 2.797  -0.640 H43  HGF 46 
HGF H43A H43A H 0 0 N N N 39.406 5.702  22.384 -6.629 1.991  -1.867 H43A HGF 47 
HGF HN46 HN46 H 0 0 N N N 40.392 8.106  22.448 -8.321 0.626  -0.294 HN46 HGF 48 
HGF HN1  HN1  H 0 1 N N N 37.244 5.309  18.385 -2.727 2.059  0.048  HN1  HGF 49 
# 
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 
HGF C3  N1   SING Y N 1  
HGF N1  C39  SING Y N 2  
HGF C4  C3   DOUB Y N 3  
HGF C3  C37  SING Y N 4  
HGF C5  C4   SING Y N 5  
HGF C10 C4   SING Y N 6  
HGF C6  C5   SING Y N 7  
HGF C5  C33  DOUB Y N 8  
HGF N8  C6   DOUB Y N 9  
HGF C6  H6   SING N N 10 
HGF N8  C9   SING Y N 11 
HGF C12 C9   SING Y N 12 
HGF C9  C10  DOUB Y N 13 
HGF C10 H10  SING N N 14 
HGF C13 C12  DOUB Y N 15 
HGF C12 C19  SING Y N 16 
HGF N15 C13  SING Y N 17 
HGF C13 H13  SING N N 18 
HGF N15 C16  DOUB Y N 19 
HGF C16 C18  SING Y N 20 
HGF C16 H16  SING N N 21 
HGF C18 C19  DOUB Y N 22 
HGF C18 O21  SING N N 23 
HGF C19 H19  SING N N 24 
HGF O21 C22  SING N N 25 
HGF C22 C25  SING N N 26 
HGF C22 H22  SING N N 27 
HGF C22 H22A SING N N 28 
HGF C25 O28  SING N N 29 
HGF C25 H25  SING N N 30 
HGF C25 H25A SING N N 31 
HGF O28 C29  SING N N 32 
HGF C29 H29  SING N N 33 
HGF C29 H29A SING N N 34 
HGF C29 H29B SING N N 35 
HGF C33 C35  SING Y N 36 
HGF C33 H33  SING N N 37 
HGF C35 C37  DOUB Y N 38 
HGF C35 H35  SING N N 39 
HGF C37 C38  SING Y N 40 
HGF C38 C39  DOUB Y N 41 
HGF C38 C48  SING N N 42 
HGF C39 C40  SING N N 43 
HGF C40 C43  SING N N 44 
HGF C40 H40  SING N N 45 
HGF C40 H40A SING N N 46 
HGF N46 C43  SING N N 47 
HGF C43 H43  SING N N 48 
HGF C43 H43A SING N N 49 
HGF C48 N46  SING N N 50 
HGF N46 HN46 SING N N 51 
HGF O49 C48  DOUB N N 52 
HGF N1  HN1  SING N N 53 
# 
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 
HGF SMILES           ACDLabs              12.01 "O=C2c1c3c(nc1CCN2)c5c(cc3)cnc(c4cc(OCCOC)cnc4)c5"                                                                                                    
HGF SMILES_CANONICAL CACTVS               3.370 "COCCOc1cncc(c1)c2cc3c4[nH]c5CCNC(=O)c5c4ccc3cn2"                                                                                                     
HGF SMILES           CACTVS               3.370 "COCCOc1cncc(c1)c2cc3c4[nH]c5CCNC(=O)c5c4ccc3cn2"                                                                                                     
HGF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COCCOc1cc(cnc1)c2cc3c(ccc4c3[nH]c5c4C(=O)NCC5)cn2"                                                                                                   
HGF SMILES           "OpenEye OEToolkits" 1.7.0 "COCCOc1cc(cnc1)c2cc3c(ccc4c3[nH]c5c4C(=O)NCC5)cn2"                                                                                                   
HGF InChI            InChI                1.03  "InChI=1S/C22H20N4O3/c1-28-6-7-29-15-8-14(10-23-12-15)19-9-17-13(11-25-19)2-3-16-20-18(26-21(16)17)4-5-24-22(20)27/h2-3,8-12,26H,4-7H2,1H3,(H,24,27)" 
HGF InChIKey         InChI                1.03  ZYTDQGRQFPNBGA-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 
HGF "SYSTEMATIC NAME" ACDLabs 12.01 "2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-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 
HGF "Create component"     2010-03-17 RCSB 
HGF "Modify aromatic_flag" 2011-06-04 RCSB 
HGF "Modify descriptor"    2011-06-04 RCSB 
# 
