data_G4J # _chem_comp.id G4J _chem_comp.name "[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 F2 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-04 _chem_comp.pdbx_modified_date 2018-08-24 _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 389.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G4J _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 6DBN _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 G4J N3 N1 N 0 1 N N N 14.729 16.647 -12.131 -3.697 -0.510 -0.720 N3 G4J 1 G4J C4 C1 C 0 1 Y N N 16.496 17.787 -13.453 -5.679 -0.190 0.778 C4 G4J 2 G4J N2 N2 N 0 1 Y N N 16.794 18.030 -14.755 -6.901 -0.656 0.817 N2 G4J 3 G4J C7 C2 C 0 1 Y N N 11.236 14.564 -11.608 -1.397 2.064 1.429 C7 G4J 4 G4J C6 C3 C 0 1 Y N N 12.067 14.916 -10.548 -2.704 1.810 1.793 C6 G4J 5 G4J C9 C4 C 0 1 N N N 11.401 15.052 -15.371 0.750 0.858 -1.298 C9 G4J 6 G4J C13 C5 C 0 1 N N S 9.344 13.057 -15.149 2.800 1.625 0.497 C13 G4J 7 G4J C8 C6 C 0 1 Y N N 11.657 14.954 -12.899 -0.880 1.416 0.305 C8 G4J 8 G4J N5 N3 N 0 1 Y N N 12.792 15.704 -13.105 -1.660 0.582 -0.374 N5 G4J 9 G4J C18 C7 C 0 1 N N N 6.228 14.352 -17.948 5.572 -1.986 0.636 C18 G4J 10 G4J C16 C8 C 0 1 N N S 7.283 13.457 -17.283 4.665 -0.754 0.677 C16 G4J 11 G4J C1 C9 C 0 1 N N N 15.765 17.542 -16.939 -8.296 -2.275 -0.581 C1 G4J 12 G4J N1 N4 N 0 1 Y N N 15.775 17.479 -15.472 -7.073 -1.536 -0.258 N1 G4J 13 G4J C2 C10 C 0 1 Y N N 14.807 16.871 -14.663 -5.904 -1.584 -0.949 C2 G4J 14 G4J C3 C11 C 0 1 Y N N 15.258 17.055 -13.356 -5.026 -0.758 -0.326 C3 G4J 15 G4J C5 C12 C 0 1 Y N N 13.539 15.960 -11.982 -2.910 0.365 0.009 C5 G4J 16 G4J N4 N5 N 0 1 Y N N 13.222 15.598 -10.670 -3.424 0.961 1.074 N4 G4J 17 G4J N6 N6 N 0 1 N N N 10.996 14.532 -14.049 0.426 1.642 -0.098 N6 G4J 18 G4J C10 C13 C 0 1 N N R 10.994 14.037 -16.463 2.209 1.135 -1.697 C10 G4J 19 G4J C11 C14 C 0 1 N N N 11.532 12.626 -16.135 2.417 2.668 -1.681 C11 G4J 20 G4J C12 C15 C 0 1 N N N 10.447 11.980 -15.263 2.809 2.993 -0.225 C12 G4J 21 G4J C14 C16 C 0 1 N N N 9.634 13.977 -13.937 1.369 1.370 0.997 C14 G4J 22 G4J N7 N7 N 0 1 N N N 9.521 13.901 -16.350 3.062 0.645 -0.586 N7 G4J 23 G4J C15 C17 C 0 1 N N N 8.707 13.847 -17.484 3.877 -0.429 -0.567 C15 G4J 24 G4J O1 O1 O 0 1 N N N 9.122 14.224 -18.575 3.977 -1.133 -1.549 O1 G4J 25 G4J C17 C18 C 0 1 N N N 6.518 12.978 -18.519 6.184 -0.583 0.616 C17 G4J 26 G4J F1 F1 F 0 1 N N N 6.561 15.465 -18.591 5.607 -2.723 -0.552 F1 G4J 27 G4J F2 F2 F 0 1 N N N 5.095 14.624 -17.303 5.703 -2.731 1.813 F2 G4J 28 G4J H9 H1 H 0 1 N N N 15.246 16.867 -11.304 -3.331 -0.956 -1.500 H9 G4J 29 G4J H8 H2 H 0 1 N N N 17.099 18.097 -12.612 -5.248 0.515 1.474 H8 G4J 30 G4J H11 H3 H 0 1 N N N 10.316 14.020 -11.451 -0.789 2.751 1.999 H11 G4J 31 G4J H10 H4 H 0 1 N N N 11.763 14.620 -9.555 -3.135 2.297 2.655 H10 G4J 32 G4J H13 H5 H 0 1 N N N 12.491 15.197 -15.391 0.625 -0.204 -1.086 H13 G4J 33 G4J H12 H6 H 0 1 N N N 10.900 16.013 -15.557 0.086 1.147 -2.113 H12 G4J 34 G4J H2 H7 H 0 1 N N N 8.342 12.608 -15.088 3.535 1.563 1.300 H2 G4J 35 G4J H3 H8 H 0 1 N N N 7.010 12.999 -16.321 4.170 -0.525 1.620 H3 G4J 36 G4J H4 H9 H 0 1 N N N 16.662 18.073 -17.290 -8.916 -1.678 -1.250 H4 G4J 37 G4J H5 H10 H 0 1 N N N 15.759 16.522 -17.350 -8.035 -3.214 -1.070 H5 G4J 38 G4J H6 H11 H 0 1 N N N 14.866 18.078 -17.277 -8.847 -2.484 0.336 H6 G4J 39 G4J H7 H12 H 0 1 N N N 13.906 16.368 -14.982 -5.709 -2.172 -1.834 H7 G4J 40 G4J H1 H13 H 0 1 N N N 11.311 14.369 -17.463 2.469 0.681 -2.653 H1 G4J 41 G4J H15 H14 H 0 1 N N N 11.683 12.046 -17.057 3.219 2.950 -2.363 H15 G4J 42 G4J H14 H15 H 0 1 N N N 12.482 12.693 -15.584 1.492 3.179 -1.949 H14 G4J 43 G4J H17 H16 H 0 1 N N N 10.054 11.071 -15.742 2.078 3.665 0.225 H17 G4J 44 G4J H16 H17 H 0 1 N N N 10.847 11.727 -14.270 3.805 3.435 -0.189 H16 G4J 45 G4J H19 H18 H 0 1 N N N 8.904 14.800 -13.920 1.275 0.335 1.324 H19 G4J 46 G4J H18 H19 H 0 1 N N N 9.552 13.394 -13.008 1.148 2.039 1.829 H18 G4J 47 G4J H20 H20 H 0 1 N N N 5.771 12.176 -18.425 6.688 -0.242 1.520 H20 G4J 48 G4J H21 H21 H 0 1 N N N 7.038 12.883 -19.484 6.614 -0.235 -0.323 H21 G4J 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 G4J F1 C18 SING N N 1 G4J O1 C15 DOUB N N 2 G4J C17 C18 SING N N 3 G4J C17 C16 SING N N 4 G4J C18 F2 SING N N 5 G4J C18 C16 SING N N 6 G4J C15 C16 SING N N 7 G4J C15 N7 SING N N 8 G4J C1 N1 SING N N 9 G4J C10 N7 SING N N 10 G4J C10 C11 SING N N 11 G4J C10 C9 SING N N 12 G4J N7 C13 SING N N 13 G4J C11 C12 SING N N 14 G4J N1 N2 SING Y N 15 G4J N1 C2 SING Y N 16 G4J C9 N6 SING N N 17 G4J C12 C13 SING N N 18 G4J C13 C14 SING N N 19 G4J N2 C4 DOUB Y N 20 G4J C2 C3 DOUB Y N 21 G4J N6 C14 SING N N 22 G4J N6 C8 SING N N 23 G4J C4 C3 SING Y N 24 G4J C3 N3 SING N N 25 G4J N5 C8 DOUB Y N 26 G4J N5 C5 SING Y N 27 G4J C8 C7 SING Y N 28 G4J N3 C5 SING N N 29 G4J C5 N4 DOUB Y N 30 G4J C7 C6 DOUB Y N 31 G4J N4 C6 SING Y N 32 G4J N3 H9 SING N N 33 G4J C4 H8 SING N N 34 G4J C7 H11 SING N N 35 G4J C6 H10 SING N N 36 G4J C9 H13 SING N N 37 G4J C9 H12 SING N N 38 G4J C13 H2 SING N N 39 G4J C16 H3 SING N N 40 G4J C1 H4 SING N N 41 G4J C1 H5 SING N N 42 G4J C1 H6 SING N N 43 G4J C2 H7 SING N N 44 G4J C10 H1 SING N N 45 G4J C11 H15 SING N N 46 G4J C11 H14 SING N N 47 G4J C12 H17 SING N N 48 G4J C12 H16 SING N N 49 G4J C14 H19 SING N N 50 G4J C14 H18 SING N N 51 G4J C17 H20 SING N N 52 G4J C17 H21 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 G4J SMILES ACDLabs 12.01 "N(c1nc(ccn1)N2CC3N(C(C2)CC3)C(C4C(F)(C4)F)=O)c5cnn(C)c5" G4J InChI InChI 1.03 "InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1" G4J InChIKey InChI 1.03 BUWBRTXGQRBBHG-MJBXVCDLSA-N G4J SMILES_CANONICAL CACTVS 3.385 "Cn1cc(Nc2nccc(n2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F)cn1" G4J SMILES CACTVS 3.385 "Cn1cc(Nc2nccc(n2)N3C[CH]4CC[CH](C3)N4C(=O)[CH]5CC5(F)F)cn1" G4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)Nc2nccc(n2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F" G4J SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)Nc2nccc(n2)N3CC4CCC(C3)N4C(=O)C5CC5(F)F" # 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 G4J "SYSTEMATIC NAME" ACDLabs 12.01 "[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone" G4J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{S})-2,2-bis(fluoranyl)cyclopropyl]-[(1~{R},5~{S})-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G4J "Create component" 2018-05-04 RCSB G4J "Initial release" 2018-08-29 RCSB #