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 #