data_FGF # _chem_comp.id FGF _chem_comp.name "N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Roblitinib; FGF-401" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-02 _chem_comp.pdbx_modified_date 2021-03-13 _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 506.557 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGF _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 6JPJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 FGF O O1 O 0 1 N N N 87.482 1.491 93.082 5.464 1.438 2.067 O FGF 1 FGF C C1 C 0 1 N N N 87.634 2.655 93.317 6.010 1.080 1.045 C FGF 2 FGF CA C2 C 0 1 N N N 87.198 3.140 94.511 7.356 0.419 1.141 CA FGF 3 FGF N N1 N 0 1 N N N 86.775 4.512 94.400 8.018 0.435 -0.170 N FGF 4 FGF CAT C3 C 0 1 N N N 86.224 5.002 95.636 9.268 -0.336 -0.139 CAT FGF 5 FGF CAP C4 C 0 1 N N N 87.983 5.212 94.095 7.107 -0.079 -1.206 CAP FGF 6 FGF CAO C5 C 0 1 N N N 88.442 4.819 92.749 5.975 0.930 -1.409 CAO FGF 7 FGF NAN N2 N 0 1 N N N 88.232 3.420 92.430 5.386 1.285 -0.120 NAN FGF 8 FGF CAM C6 C 0 1 N N N 88.701 2.916 91.151 4.058 1.903 -0.104 CAM FGF 9 FGF CAA C7 C 0 1 Y N N 87.822 3.051 90.078 3.003 0.827 -0.131 CAA FGF 10 FGF CAB C8 C 0 1 Y N N 86.464 3.116 90.245 3.362 -0.510 -0.056 CAB FGF 11 FGF CAF C9 C 0 1 Y N N 88.331 3.093 88.807 1.654 1.164 -0.224 CAF FGF 12 FGF CAL C10 C 0 1 N N N 89.683 3.045 88.595 1.257 2.582 -0.306 CAL FGF 13 FGF OAV O2 O 0 1 N N N 90.052 1.697 88.600 0.083 2.885 -0.296 OAV FGF 14 FGF NAE N3 N 0 1 Y N N 87.523 3.204 87.777 0.722 0.216 -0.241 NAE FGF 15 FGF CAD C11 C 0 1 Y N N 86.227 3.275 87.912 1.033 -1.067 -0.171 CAD FGF 16 FGF CAC C12 C 0 1 Y N N 85.663 3.222 89.149 2.363 -1.470 -0.084 CAC FGF 17 FGF CAG C13 C 0 1 N N N 84.321 3.273 89.327 2.745 -2.924 -0.009 CAG FGF 18 FGF CAH C14 C 0 1 N N N 83.685 4.076 88.298 1.557 -3.765 0.460 CAH FGF 19 FGF CAI C15 C 0 1 N N N 84.040 3.550 86.996 0.337 -3.424 -0.406 CAI FGF 20 FGF NAJ N4 N 0 1 N N N 85.471 3.362 86.818 0.004 -2.012 -0.186 NAJ FGF 21 FGF CAK C16 C 0 1 N N N 85.948 3.144 85.589 -1.274 -1.633 0.009 CAK FGF 22 FGF OAX O3 O 0 1 N N N 85.217 3.156 84.620 -1.530 -0.477 0.286 OAX FGF 23 FGF NAW N5 N 0 1 N N N 87.254 2.956 85.459 -2.270 -2.535 -0.104 NAW FGF 24 FGF CAY C17 C 0 1 Y N N 87.875 2.661 84.335 -3.595 -2.122 -0.021 CAY FGF 25 FGF CAZ C18 C 0 1 Y N N 87.268 1.946 83.352 -3.907 -0.784 -0.212 CAZ FGF 26 FGF NBD N6 N 0 1 Y N N 89.142 2.991 84.211 -4.543 -3.016 0.235 NBD FGF 27 FGF CBC C19 C 0 1 Y N N 89.851 2.665 83.087 -5.812 -2.680 0.324 CBC FGF 28 FGF CBB C20 C 0 1 Y N N 89.272 1.961 82.073 -6.213 -1.355 0.150 CBB FGF 29 FGF CBE C21 C 0 1 N N N 89.990 1.661 80.954 -7.595 -0.994 0.248 CBE FGF 30 FGF NBF N7 N 0 1 N N N 90.501 1.456 80.175 -8.692 -0.707 0.325 NBF FGF 31 FGF CBA C22 C 0 1 Y N N 87.973 1.607 82.237 -5.234 -0.378 -0.128 CBA FGF 32 FGF NBG N8 N 0 1 N N N 87.409 0.968 81.301 -5.585 0.951 -0.309 NBG FGF 33 FGF CBH C23 C 0 1 N N N 86.508 1.691 80.467 -4.552 1.949 -0.596 CBH FGF 34 FGF CBI C24 C 0 1 N N N 85.508 0.722 79.947 -5.201 3.326 -0.750 CBI FGF 35 FGF OBJ O4 O 0 1 N N N 84.755 0.222 80.998 -5.774 3.724 0.497 OBJ FGF 36 FGF CBK C25 C 0 1 N N N 84.728 -1.146 80.720 -6.410 5.003 0.463 CBK FGF 37 FGF H1 H1 H 0 1 N N N 86.349 2.531 94.856 7.971 0.954 1.864 H1 FGF 38 FGF H2 H2 H 0 1 N N N 88.016 3.076 95.243 7.229 -0.613 1.467 H2 FGF 39 FGF H4 H4 H 0 1 N N N 85.295 4.459 95.865 9.043 -1.384 0.060 H4 FGF 40 FGF H5 H5 H 0 1 N N N 86.949 4.846 96.448 9.773 -0.249 -1.101 H5 FGF 41 FGF H6 H6 H 0 1 N N N 86.007 6.076 95.540 9.915 0.053 0.647 H6 FGF 42 FGF H7 H7 H 0 1 N N N 88.754 4.956 94.836 7.652 -0.209 -2.141 H7 FGF 43 FGF H8 H8 H 0 1 N N N 87.797 6.296 94.119 6.694 -1.036 -0.887 H8 FGF 44 FGF H9 H9 H 0 1 N N N 89.519 5.030 92.677 6.369 1.825 -1.890 H9 FGF 45 FGF H10 H10 H 0 1 N N N 87.899 5.426 92.009 5.206 0.488 -2.043 H10 FGF 46 FGF H11 H11 H 0 1 N N N 88.921 1.845 91.272 3.946 2.500 0.801 H11 FGF 47 FGF H12 H12 H 0 1 N N N 89.626 3.454 90.897 3.945 2.545 -0.978 H12 FGF 48 FGF H13 H13 H 0 1 N N N 86.033 3.084 91.235 4.400 -0.798 0.021 H13 FGF 49 FGF H14 H14 H 0 1 N N N 90.340 3.890 88.451 2.012 3.351 -0.375 H14 FGF 50 FGF H17 H17 H 0 1 N N N 84.106 3.715 90.311 3.061 -3.265 -0.994 H17 FGF 51 FGF H18 H18 H 0 1 N N N 83.915 2.252 89.287 3.568 -3.045 0.696 H18 FGF 52 FGF H19 H19 H 0 1 N N N 84.028 5.118 88.380 1.795 -4.824 0.355 H19 FGF 53 FGF H20 H20 H 0 1 N N N 82.593 4.039 88.425 1.340 -3.541 1.504 H20 FGF 54 FGF H21 H21 H 0 1 N N N 83.683 4.251 86.228 0.576 -3.583 -1.458 H21 FGF 55 FGF H22 H22 H 0 1 N N N 83.542 2.578 86.865 -0.505 -4.054 -0.120 H22 FGF 56 FGF H23 H23 H 0 1 N N N 87.814 3.046 86.282 -2.061 -3.472 -0.243 H23 FGF 57 FGF H24 H24 H 0 1 N N N 86.235 1.649 83.454 -3.128 -0.066 -0.423 H24 FGF 58 FGF H25 H25 H 0 1 N N N 90.884 2.970 83.002 -6.552 -3.439 0.533 H25 FGF 59 FGF H26 H26 H 0 1 N N N 86.896 0.217 81.716 -6.515 1.220 -0.244 H26 FGF 60 FGF H27 H27 H 0 1 N N N 87.056 2.151 79.631 -3.834 1.976 0.223 H27 FGF 61 FGF H28 H28 H 0 1 N N N 86.003 2.475 81.050 -4.038 1.685 -1.521 H28 FGF 62 FGF H29 H29 H 0 1 N N N 84.845 1.229 79.230 -4.446 4.052 -1.051 H29 FGF 63 FGF H30 H30 H 0 1 N N N 86.028 -0.106 79.443 -5.981 3.277 -1.509 H30 FGF 64 FGF H31 H31 H 0 1 N N N 84.149 -1.667 81.496 -5.680 5.764 0.187 H31 FGF 65 FGF H32 H32 H 0 1 N N N 84.258 -1.312 79.739 -7.216 4.989 -0.271 H32 FGF 66 FGF H33 H33 H 0 1 N N N 85.756 -1.537 80.705 -6.820 5.232 1.447 H33 FGF 67 # # 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 FGF CBI CBH SING N N 1 FGF CBI OBJ SING N N 2 FGF NBF CBE TRIP N N 3 FGF CBH NBG SING N N 4 FGF CBK OBJ SING N N 5 FGF CBE CBB SING N N 6 FGF NBG CBA SING N N 7 FGF CBB CBA DOUB Y N 8 FGF CBB CBC SING Y N 9 FGF CBA CAZ SING Y N 10 FGF CBC NBD DOUB Y N 11 FGF CAZ CAY DOUB Y N 12 FGF NBD CAY SING Y N 13 FGF CAY NAW SING N N 14 FGF OAX CAK DOUB N N 15 FGF NAW CAK SING N N 16 FGF CAK NAJ SING N N 17 FGF NAJ CAI SING N N 18 FGF NAJ CAD SING N N 19 FGF CAI CAH SING N N 20 FGF NAE CAD DOUB Y N 21 FGF NAE CAF SING Y N 22 FGF CAD CAC SING Y N 23 FGF CAH CAG SING N N 24 FGF CAL OAV DOUB N N 25 FGF CAL CAF SING N N 26 FGF CAF CAA DOUB Y N 27 FGF CAC CAG SING N N 28 FGF CAC CAB DOUB Y N 29 FGF CAA CAB SING Y N 30 FGF CAA CAM SING N N 31 FGF CAM NAN SING N N 32 FGF NAN CAO SING N N 33 FGF NAN C SING N N 34 FGF CAO CAP SING N N 35 FGF O C DOUB N N 36 FGF C CA SING N N 37 FGF CAP N SING N N 38 FGF N CA SING N N 39 FGF N CAT SING N N 40 FGF CA H1 SING N N 41 FGF CA H2 SING N N 42 FGF CAT H4 SING N N 43 FGF CAT H5 SING N N 44 FGF CAT H6 SING N N 45 FGF CAP H7 SING N N 46 FGF CAP H8 SING N N 47 FGF CAO H9 SING N N 48 FGF CAO H10 SING N N 49 FGF CAM H11 SING N N 50 FGF CAM H12 SING N N 51 FGF CAB H13 SING N N 52 FGF CAL H14 SING N N 53 FGF CAG H17 SING N N 54 FGF CAG H18 SING N N 55 FGF CAH H19 SING N N 56 FGF CAH H20 SING N N 57 FGF CAI H21 SING N N 58 FGF CAI H22 SING N N 59 FGF NAW H23 SING N N 60 FGF CAZ H24 SING N N 61 FGF CBC H25 SING N N 62 FGF NBG H26 SING N N 63 FGF CBH H27 SING N N 64 FGF CBH H28 SING N N 65 FGF CBI H29 SING N N 66 FGF CBI H30 SING N N 67 FGF CBK H31 SING N N 68 FGF CBK H32 SING N N 69 FGF CBK H33 SING N N 70 # # 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 FGF InChI InChI 1.03 "InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)" FGF InChIKey InChI 1.03 BHKDKKZMPODMIQ-UHFFFAOYSA-N FGF SMILES_CANONICAL CACTVS 3.385 "COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N" FGF SMILES CACTVS 3.385 "COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N" FGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(C(=O)C1)Cc2cc3c(nc2C=O)N(CCC3)C(=O)Nc4cc(c(cn4)C#N)NCCOC" FGF SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(C(=O)C1)Cc2cc3c(nc2C=O)N(CCC3)C(=O)Nc4cc(c(cn4)C#N)NCCOC" # _pdbx_chem_comp_identifier.comp_id FGF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FGF "Create component" 2019-04-02 PDBJ FGF "Initial release" 2019-05-15 RCSB FGF "Modify synonyms" 2021-03-13 RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 FGF Roblitinib PDB ? 2 FGF FGF-401 PDB ? ##