data_R4V # _chem_comp.id R4V _chem_comp.name "(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 F3 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-30 _chem_comp.pdbx_modified_date 2020-04-03 _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 407.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R4V _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 6VNX _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 R4V N3 N1 N 0 1 Y N N 8.487 -9.987 16.297 -1.354 0.441 -0.089 N3 R4V 1 R4V C4 C1 C 0 1 N N S 6.971 -6.047 14.396 2.510 1.402 0.760 C4 R4V 2 R4V N2 N2 N 0 1 Y N N 10.320 -11.447 15.494 -3.492 1.015 -0.762 N2 R4V 3 R4V C7 C2 C 0 1 Y N N 8.521 -9.321 15.089 -0.864 1.585 -0.554 C7 R4V 4 R4V C6 C3 C 0 1 N N N 7.015 -7.693 16.218 0.716 3.039 0.442 C6 R4V 5 R4V C9 C4 C 0 1 Y N N 10.250 -10.825 14.306 -3.073 2.175 -1.248 C9 R4V 6 R4V C13 C5 C 0 1 Y N N 7.332 -10.798 18.739 -5.095 -2.477 0.638 C13 R4V 7 R4V C8 C6 C 0 1 Y N N 9.359 -9.776 14.031 -1.732 2.500 -1.158 C8 R4V 8 R4V N5 N3 N 0 1 Y N N 7.259 -12.331 20.452 -6.631 -1.152 -0.289 N5 R4V 9 R4V C18 C7 C 0 1 N N N 2.643 -5.037 12.026 5.557 -2.374 -0.573 C18 R4V 10 R4V C16 C8 C 0 1 N N S 3.977 -4.591 12.626 5.341 -0.863 -0.469 C16 R4V 11 R4V C1 C9 C 0 1 N N N 9.042 -5.371 15.861 1.302 1.719 3.057 C1 R4V 12 R4V C2 C10 C 0 1 N N R 7.593 -5.232 15.526 2.479 2.059 2.141 C2 R4V 13 R4V C3 C11 C 0 1 N N R 6.559 -6.300 15.843 2.185 2.903 0.899 C3 R4V 14 R4V C5 C12 C 0 1 N N N 7.741 -7.256 13.880 1.211 0.757 0.231 C5 R4V 15 R4V N1 N4 N 0 1 N N N 7.710 -8.213 15.010 0.489 1.868 -0.442 N1 R4V 16 R4V C10 C13 C 0 1 Y N N 9.392 -11.010 16.442 -2.647 0.168 -0.195 C10 R4V 17 R4V N4 N5 N 0 1 N N N 9.469 -11.660 17.665 -3.125 -1.034 0.300 N4 R4V 18 R4V C11 C14 C 0 1 Y N N 8.445 -11.632 18.617 -4.496 -1.342 0.198 C11 R4V 19 R4V C12 C15 C 0 1 Y N N 8.370 -12.568 19.709 -5.483 -0.530 -0.379 C12 R4V 20 R4V N6 N6 N 0 1 Y N N 6.647 -11.265 19.866 -6.419 -2.381 0.347 N6 R4V 21 R4V C14 C16 C 0 1 N N N 5.359 -10.751 20.344 -7.441 -3.388 0.641 C14 R4V 22 R4V F1 F1 F 0 1 N N N 9.330 -9.250 12.813 -1.271 3.674 -1.643 F1 R4V 23 R4V N7 N7 N 0 1 N N N 6.109 -5.412 13.452 3.786 0.936 0.210 N7 R4V 24 R4V C15 C17 C 0 1 N N N 4.728 -5.557 13.487 4.029 -0.384 0.096 C15 R4V 25 R4V O1 O1 O 0 1 N N N 4.165 -6.392 14.185 3.191 -1.188 0.448 O1 R4V 26 R4V C17 C18 C 0 1 N N N 2.652 -4.062 13.185 5.314 -1.548 -1.837 C17 R4V 27 R4V F2 F2 F 0 1 N N N 2.338 -4.667 10.784 6.851 -2.859 -0.356 F2 R4V 28 R4V F3 F3 F 0 1 N N N 2.180 -6.275 12.157 4.520 -3.206 -0.136 F3 R4V 29 R4V H9 H1 H 0 1 N N N 6.152 -8.327 16.470 0.046 3.003 1.301 H9 R4V 30 R4V H10 H2 H 0 1 N N N 7.705 -7.656 17.074 0.575 3.968 -0.110 H10 R4V 31 R4V H11 H3 H 0 1 N N N 10.915 -11.149 13.520 -3.770 2.859 -1.708 H11 R4V 32 R4V H14 H4 H 0 1 N N N 7.059 -9.971 18.101 -4.607 -3.308 1.127 H14 R4V 33 R4V H3 H5 H 0 1 N N N 4.572 -3.885 12.028 6.208 -0.246 -0.232 H3 R4V 34 R4V H5 H6 H 0 1 N N N 9.291 -4.703 16.699 1.356 0.669 3.343 H5 R4V 35 R4V H6 H7 H 0 1 N N N 9.254 -6.412 16.147 1.345 2.342 3.950 H6 R4V 36 R4V H4 H8 H 0 1 N N N 9.649 -5.101 14.984 0.366 1.904 2.530 H4 R4V 37 R4V H1 H9 H 0 1 N N N 7.208 -4.204 15.596 3.433 2.219 2.643 H1 R4V 38 R4V H2 H10 H 0 1 N N N 5.557 -5.975 16.160 2.892 3.675 0.594 H2 R4V 39 R4V H8 H11 H 0 1 N N N 7.249 -7.683 12.993 1.442 -0.033 -0.483 H8 R4V 40 R4V H7 H12 H 0 1 N N N 8.776 -6.982 13.629 0.618 0.364 1.056 H7 R4V 41 R4V H12 H13 H 0 1 N N N 10.300 -12.175 17.877 -2.517 -1.663 0.717 H12 R4V 42 R4V H13 H14 H 0 1 N N N 9.093 -13.346 19.908 -5.324 0.442 -0.821 H13 R4V 43 R4V H16 H15 H 0 1 N N N 5.018 -11.352 21.200 -7.864 -3.200 1.628 H16 R4V 44 R4V H15 H16 H 0 1 N N N 5.476 -9.703 20.656 -8.231 -3.334 -0.108 H15 R4V 45 R4V H17 H17 H 0 1 N N N 4.617 -10.812 19.535 -6.990 -4.380 0.623 H17 R4V 46 R4V H18 H18 H 0 1 N N N 6.515 -4.841 12.738 4.456 1.579 -0.071 H18 R4V 47 R4V H19 H19 H 0 1 N N N 2.367 -3.012 13.022 6.163 -1.381 -2.500 H19 R4V 48 R4V H20 H20 H 0 1 N N N 2.306 -4.386 14.178 4.347 -1.651 -2.329 H20 R4V 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 R4V F2 C18 SING N N 1 R4V C18 F3 SING N N 2 R4V C18 C16 SING N N 3 R4V C18 C17 SING N N 4 R4V C16 C17 SING N N 5 R4V C16 C15 SING N N 6 R4V F1 C8 SING N N 7 R4V N7 C15 SING N N 8 R4V N7 C4 SING N N 9 R4V C15 O1 DOUB N N 10 R4V C5 C4 SING N N 11 R4V C5 N1 SING N N 12 R4V C8 C9 DOUB Y N 13 R4V C8 C7 SING Y N 14 R4V C9 N2 SING Y N 15 R4V C4 C2 SING N N 16 R4V C4 C3 SING N N 17 R4V N1 C7 SING N N 18 R4V N1 C6 SING N N 19 R4V C7 N3 DOUB Y N 20 R4V N2 C10 DOUB Y N 21 R4V C2 C3 SING N N 22 R4V C2 C1 SING N N 23 R4V C3 C6 SING N N 24 R4V N3 C10 SING Y N 25 R4V C10 N4 SING N N 26 R4V N4 C11 SING N N 27 R4V C11 C13 DOUB Y N 28 R4V C11 C12 SING Y N 29 R4V C13 N6 SING Y N 30 R4V C12 N5 DOUB Y N 31 R4V N6 C14 SING N N 32 R4V N6 N5 SING Y N 33 R4V C6 H9 SING N N 34 R4V C6 H10 SING N N 35 R4V C9 H11 SING N N 36 R4V C13 H14 SING N N 37 R4V C16 H3 SING N N 38 R4V C1 H5 SING N N 39 R4V C1 H6 SING N N 40 R4V C1 H4 SING N N 41 R4V C2 H1 SING N N 42 R4V C3 H2 SING N N 43 R4V C5 H8 SING N N 44 R4V C5 H7 SING N N 45 R4V N4 H12 SING N N 46 R4V C12 H13 SING N N 47 R4V C14 H16 SING N N 48 R4V C14 H15 SING N N 49 R4V C14 H17 SING N N 50 R4V N7 H18 SING N N 51 R4V C17 H19 SING N N 52 R4V C17 H20 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 R4V SMILES ACDLabs 12.01 "n1c(ncc(c1N3CC2C(C2C)(C3)NC(C4C(F)(C4)F)=O)F)Nc5cn(nc5)C" R4V InChI InChI 1.03 "InChI=1S/C18H20F3N7O/c1-9-12-7-28(8-17(9,12)26-15(29)11-3-18(11,20)21)14-13(19)5-22-16(25-14)24-10-4-23-27(2)6-10/h4-6,9,11-12H,3,7-8H2,1-2H3,(H,26,29)(H,22,24,25)/t9-,11+,12+,17+/m1/s1" R4V InChIKey InChI 1.03 VFTQZQGHFFDMQS-RSNHQYPWSA-N R4V SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1[C@@H]2CN(C[C@]12NC(=O)[C@@H]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F" R4V SMILES CACTVS 3.385 "C[CH]1[CH]2CN(C[C]12NC(=O)[CH]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F" R4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H]2[C@@]1(CN(C2)c3c(cnc(n3)Nc4cnn(c4)C)F)NC(=O)[C@@H]5CC5(F)F" R4V SMILES "OpenEye OEToolkits" 2.0.7 "CC1C2C1(CN(C2)c3c(cnc(n3)Nc4cnn(c4)C)F)NC(=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 R4V "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide" R4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S})-2,2-bis(fluoranyl)-~{N}-[(1~{S},5~{R},6~{R})-3-[5-fluoranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-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 R4V "Create component" 2020-01-30 RCSB R4V "Initial release" 2020-04-08 RCSB ##