data_JCW # _chem_comp.id JCW _chem_comp.name "2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-19 _chem_comp.pdbx_modified_date 2020-03-13 _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 312.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JCW _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 6QQP _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 JCW F F1 F 0 1 N N N 77.791 0.897 7.790 -0.924 -3.364 0.019 F JCW 1 JCW C10 C1 C 0 1 Y N N 79.108 0.681 7.698 -0.056 -2.329 0.049 C10 JCW 2 JCW C6 C2 C 0 1 Y N N 79.821 1.393 6.751 -0.539 -1.018 0.021 C6 JCW 3 JCW C2 C3 C 0 1 Y N N 79.309 2.391 5.776 -1.997 -0.753 -0.042 C2 JCW 4 JCW N N1 N 0 1 Y N N 80.135 3.418 5.503 -2.843 -1.765 -0.181 N JCW 5 JCW C1 C4 C 0 1 Y N N 79.760 4.275 4.543 -4.145 -1.580 -0.242 C1 JCW 6 JCW C3 C5 C 0 1 Y N N 78.092 2.214 5.117 -2.464 0.556 0.052 C3 JCW 7 JCW C4 C6 C 0 1 Y N N 77.715 3.122 4.130 -3.839 0.788 -0.009 C4 JCW 8 JCW C5 C7 C 0 1 N N N 76.399 2.971 3.422 -4.384 2.162 0.086 C5 JCW 9 JCW O O1 O 0 1 N N N 75.660 2.008 3.698 -3.630 3.106 0.218 O JCW 10 JCW N1 N2 N 0 1 N N N 76.064 3.894 2.537 -5.714 2.365 0.025 N1 JCW 11 JCW C C8 C 0 1 Y N N 78.576 4.171 3.836 -4.690 -0.313 -0.162 C JCW 12 JCW N2 N3 N 0 1 Y N N 79.572 -0.198 8.547 1.240 -2.564 0.111 N2 JCW 13 JCW C9 C9 C 0 1 Y N N 80.882 -0.438 8.478 2.124 -1.585 0.143 C9 JCW 14 JCW C8 C10 C 0 1 Y N N 81.735 0.122 7.541 1.725 -0.262 0.113 C8 JCW 15 JCW C7 C11 C 0 1 Y N N 81.173 1.075 6.709 0.374 0.038 0.054 C7 JCW 16 JCW C11 C12 C 0 1 N N R 83.122 -0.387 7.195 2.749 0.843 0.152 C11 JCW 17 JCW C16 C13 C 0 1 N N R 83.885 -0.910 8.402 3.714 0.738 -1.067 C16 JCW 18 JCW C15 C14 C 0 1 N N N 85.027 -1.802 7.905 4.532 2.065 -1.051 C15 JCW 19 JCW C14 C15 C 0 1 N N N 86.005 -0.775 7.330 5.470 1.897 0.169 C14 JCW 20 JCW N3 N4 N 0 1 N N N 84.603 0.310 8.836 4.736 -0.236 -0.544 N3 JCW 21 JCW C13 C16 C 0 1 N N S 85.295 0.542 7.560 5.094 0.491 0.727 C13 JCW 22 JCW C12 C17 C 0 1 N N N 84.121 0.648 6.606 3.688 0.674 1.372 C12 JCW 23 JCW H1 H1 H 0 1 N N N 80.422 5.095 4.308 -4.798 -2.433 -0.356 H1 JCW 24 JCW H2 H2 H 0 1 N N N 77.450 1.383 5.369 -1.773 1.378 0.169 H2 JCW 25 JCW H3 H3 H 0 1 N N N 75.187 3.834 2.060 -6.071 3.266 0.087 H3 JCW 26 JCW H4 H4 H 0 1 N N N 76.687 4.652 2.345 -6.316 1.612 -0.080 H4 JCW 27 JCW H5 H5 H 0 1 N N N 78.326 4.891 3.071 -5.760 -0.173 -0.213 H5 JCW 28 JCW H6 H6 H 0 1 N N N 81.307 -1.116 9.203 3.177 -1.821 0.193 H6 JCW 29 JCW H7 H7 H 0 1 N N N 81.808 1.589 6.003 0.036 1.063 0.033 H7 JCW 30 JCW H8 H8 H 0 1 N N N 83.019 -1.207 6.470 2.260 1.817 0.172 H8 JCW 31 JCW H9 H9 H 0 1 N N N 83.252 -1.376 9.171 3.247 0.474 -2.016 H9 JCW 32 JCW H10 H10 H 0 1 N N N 84.680 -2.501 7.130 5.110 2.171 -1.968 H10 JCW 33 JCW H11 H11 H 0 1 N N N 85.481 -2.367 8.732 3.871 2.921 -0.914 H11 JCW 34 JCW H12 H12 H 0 1 N N N 86.175 -0.950 6.257 6.514 1.919 -0.143 H12 JCW 35 JCW H13 H13 H 0 1 N N N 86.967 -0.804 7.864 5.275 2.669 0.914 H13 JCW 36 JCW H14 H14 H 0 1 N N N 85.234 0.138 9.592 5.531 -0.295 -1.163 H14 JCW 37 JCW H16 H16 H 0 1 N N N 85.961 1.418 7.549 5.851 0.014 1.351 H16 JCW 38 JCW H17 H17 H 0 1 N N N 84.415 0.379 5.581 3.666 1.566 1.998 H17 JCW 39 JCW H18 H18 H 0 1 N N N 83.694 1.662 6.611 3.412 -0.209 1.949 H18 JCW 40 # # 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 JCW N1 C5 SING N N 1 JCW C5 O DOUB N N 2 JCW C5 C4 SING N N 3 JCW C C4 DOUB Y N 4 JCW C C1 SING Y N 5 JCW C4 C3 SING Y N 6 JCW C1 N DOUB Y N 7 JCW C3 C2 DOUB Y N 8 JCW N C2 SING Y N 9 JCW C2 C6 SING N N 10 JCW C12 C11 SING N N 11 JCW C12 C13 SING N N 12 JCW C7 C6 DOUB Y N 13 JCW C7 C8 SING Y N 14 JCW C6 C10 SING Y N 15 JCW C11 C8 SING N N 16 JCW C11 C16 SING N N 17 JCW C14 C13 SING N N 18 JCW C14 C15 SING N N 19 JCW C8 C9 DOUB Y N 20 JCW C13 N3 SING N N 21 JCW C10 F SING N N 22 JCW C10 N2 DOUB Y N 23 JCW C15 C16 SING N N 24 JCW C16 N3 SING N N 25 JCW C9 N2 SING Y N 26 JCW C1 H1 SING N N 27 JCW C3 H2 SING N N 28 JCW N1 H3 SING N N 29 JCW N1 H4 SING N N 30 JCW C H5 SING N N 31 JCW C9 H6 SING N N 32 JCW C7 H7 SING N N 33 JCW C11 H8 SING N N 34 JCW C16 H9 SING N N 35 JCW C15 H10 SING N N 36 JCW C15 H11 SING N N 37 JCW C14 H12 SING N N 38 JCW C14 H13 SING N N 39 JCW N3 H14 SING N N 40 JCW C13 H16 SING N N 41 JCW C12 H17 SING N N 42 JCW C12 H18 SING N N 43 # # 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 JCW InChI InChI 1.03 "InChI=1S/C17H17FN4O/c18-16-13(15-6-9(17(19)23)3-4-20-15)5-10(8-21-16)12-7-11-1-2-14(12)22-11/h3-6,8,11-12,14,22H,1-2,7H2,(H2,19,23)/t11-,12+,14+/m0/s1" JCW InChIKey InChI 1.03 FQBYLVVJPBRDCG-OUCADQQQSA-N JCW SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccnc(c1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4" JCW SMILES CACTVS 3.385 "NC(=O)c1ccnc(c1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4" JCW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(cc1C(=O)N)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4" JCW SMILES "OpenEye OEToolkits" 2.0.7 "c1cnc(cc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4" # _pdbx_chem_comp_identifier.comp_id JCW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-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 JCW "Create component" 2019-02-19 RCSB JCW "Initial release" 2020-03-18 RCSB ##