data_R4Y # _chem_comp.id R4Y _chem_comp.name "(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 F N8 O2" _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 412.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R4Y _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 6VNV _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 R4Y N3 N1 N 0 1 N N N 9.497 -10.926 16.265 -2.441 0.548 -0.064 N3 R4Y 1 R4Y C4 C1 C 0 1 N N N 5.766 -9.840 19.407 -7.019 2.371 -0.013 C4 R4Y 2 R4Y N2 N2 N 0 1 Y N N 7.569 -11.515 19.266 -5.900 0.180 0.675 N2 R4Y 3 R4Y C7 C2 C 0 1 Y N N 10.110 -10.023 12.896 -1.923 -2.748 1.187 C7 R4Y 4 R4Y C6 C3 C 0 1 Y N N 9.364 -10.244 15.068 -1.796 -0.623 0.301 C6 R4Y 5 R4Y C9 C4 C 0 1 Y N N 8.443 -8.524 13.790 0.158 -1.837 0.449 C9 R4Y 6 R4Y C13 C5 C 0 1 N N S 6.764 -5.297 13.224 3.399 -1.200 -1.046 C13 R4Y 7 R4Y C8 C6 C 0 1 Y N N 9.228 -8.956 12.685 -0.561 -2.898 1.009 C8 R4Y 8 R4Y N5 N3 N 0 1 Y N N 8.468 -9.206 14.990 -0.488 -0.724 0.118 N5 R4Y 9 R4Y C18 C7 C 0 1 N N S 2.456 -3.314 12.330 6.002 2.926 0.186 C18 R4Y 10 R4Y C16 C8 C 0 1 N N S 3.676 -3.862 11.591 5.978 1.401 0.066 C16 R4Y 11 R4Y C19 C9 C 0 1 N N N 2.120 -1.944 12.076 6.768 3.508 1.300 C19 R4Y 12 R4Y C1 C10 C 0 1 Y N N 8.583 -11.793 18.409 -4.684 -0.301 0.659 C1 R4Y 13 R4Y C2 C11 C 0 1 Y N N 8.571 -10.864 17.308 -3.830 0.674 0.122 C2 R4Y 14 R4Y C3 C12 C 0 1 Y N N 7.504 -9.999 17.538 -4.582 1.762 -0.185 C3 R4Y 15 R4Y N1 N4 N 0 1 Y N N 6.920 -10.445 18.730 -5.869 1.478 0.149 N1 R4Y 16 R4Y C5 C13 C 0 1 N N N 6.201 -8.814 20.482 -8.100 1.667 -0.834 C5 R4Y 17 R4Y O1 O1 O 0 1 N N N 6.556 -7.593 19.916 -9.222 2.538 -0.992 O1 R4Y 18 R4Y N4 N5 N 0 1 Y N N 10.220 -10.682 14.061 -2.504 -1.612 0.825 N4 R4Y 19 R4Y N6 N6 N 0 1 N N N 7.627 -7.423 13.775 1.527 -1.939 0.256 N6 R4Y 20 R4Y C10 C14 C 0 1 N N N 6.952 -6.956 15.015 1.853 -3.061 -0.661 C10 R4Y 21 R4Y C11 C15 C 0 1 N N R 6.453 -5.564 14.689 3.263 -2.729 -1.196 C11 R4Y 22 R4Y C12 C16 C 0 1 N N N 7.512 -4.542 14.325 3.373 -1.840 -2.436 C12 R4Y 23 R4Y C14 C17 C 0 1 N N N 7.526 -6.483 12.640 2.059 -0.737 -0.434 C14 R4Y 24 R4Y N7 N7 N 0 1 N N N 5.893 -4.593 12.344 4.633 -0.578 -0.560 N7 R4Y 25 R4Y C15 C18 C 0 1 N N N 4.523 -4.801 12.390 4.709 0.761 -0.435 C15 R4Y 26 R4Y O2 O2 O 0 1 N N N 4.030 -5.690 13.076 3.755 1.452 -0.724 O2 R4Y 27 R4Y C17 C19 C 0 1 N N N 2.282 -4.327 11.218 6.789 2.234 -0.929 C17 R4Y 28 R4Y N8 N8 N 0 1 N N N 1.865 -0.836 11.873 7.360 3.957 2.159 N8 R4Y 29 R4Y F1 F1 F 0 1 N N N 9.151 -8.405 11.479 0.061 -4.042 1.367 F1 R4Y 30 R4Y H11 H1 H 0 1 N N N 10.307 -11.499 16.391 -1.934 1.282 -0.445 H11 R4Y 31 R4Y H6 H2 H 0 1 N N N 5.142 -9.329 18.659 -7.418 2.630 0.968 H6 R4Y 32 R4Y H7 H3 H 0 1 N N N 5.180 -10.635 19.891 -6.704 3.279 -0.529 H7 R4Y 33 R4Y H12 H4 H 0 1 N N N 10.738 -10.334 12.074 -2.510 -3.549 1.613 H12 R4Y 34 R4Y H3 H5 H 0 1 N N N 2.309 -3.692 13.352 5.099 3.467 -0.097 H3 R4Y 35 R4Y H2 H6 H 0 1 N N N 4.185 -3.182 10.892 6.531 0.828 0.811 H2 R4Y 36 R4Y H4 H7 H 0 1 N N N 9.296 -12.595 18.534 -4.387 -1.281 1.002 H4 R4Y 37 R4Y H5 H8 H 0 1 N N N 7.194 -9.164 16.928 -4.224 2.684 -0.617 H5 R4Y 38 R4Y H9 H9 H 0 1 N N N 5.366 -8.654 21.180 -7.701 1.408 -1.815 H9 R4Y 39 R4Y H8 H10 H 0 1 N N N 7.065 -9.217 21.030 -8.415 0.759 -0.319 H8 R4Y 40 R4Y H10 H11 H 0 1 N N N 6.817 -6.989 20.602 -9.948 2.156 -1.504 H10 R4Y 41 R4Y H14 H12 H 0 1 N N N 6.112 -7.618 15.270 1.866 -4.006 -0.118 H14 R4Y 42 R4Y H13 H13 H 0 1 N N N 7.663 -6.925 15.854 1.135 -3.104 -1.480 H13 R4Y 43 R4Y H1 H14 H 0 1 N N N 5.494 -5.222 15.106 4.076 -3.406 -0.932 H1 R4Y 44 R4Y H15 H15 H 0 1 N N N 8.574 -4.758 14.516 2.474 -1.701 -3.037 H15 R4Y 45 R4Y H16 H16 H 0 1 N N N 7.321 -3.471 14.485 4.310 -1.868 -2.993 H16 R4Y 46 R4Y H18 H17 H 0 1 N N N 6.970 -6.934 11.805 2.227 0.069 0.281 H18 R4Y 47 R4Y H17 H18 H 0 1 N N N 8.524 -6.177 12.294 1.374 -0.414 -1.218 H17 R4Y 48 R4Y H19 H19 H 0 1 N N N 6.273 -3.942 11.687 5.396 -1.131 -0.329 H19 R4Y 49 R4Y H20 H20 H 0 1 N N N 1.839 -4.019 10.260 6.404 2.320 -1.945 H20 R4Y 50 R4Y H21 H21 H 0 1 N N N 1.964 -5.353 11.456 7.875 2.210 -0.838 H21 R4Y 51 # # 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 R4Y C17 C16 SING N N 1 R4Y C17 C18 SING N N 2 R4Y F1 C8 SING N N 3 R4Y C16 C18 SING N N 4 R4Y C16 C15 SING N N 5 R4Y N8 C19 TRIP N N 6 R4Y C19 C18 SING N N 7 R4Y N7 C15 SING N N 8 R4Y N7 C13 SING N N 9 R4Y C15 O2 DOUB N N 10 R4Y C14 C13 SING N N 11 R4Y C14 N6 SING N N 12 R4Y C8 C7 DOUB Y N 13 R4Y C8 C9 SING Y N 14 R4Y C7 N4 SING Y N 15 R4Y C13 C12 SING N N 16 R4Y C13 C11 SING N N 17 R4Y N6 C9 SING N N 18 R4Y N6 C10 SING N N 19 R4Y C9 N5 DOUB Y N 20 R4Y N4 C6 DOUB Y N 21 R4Y C12 C11 SING N N 22 R4Y C11 C10 SING N N 23 R4Y N5 C6 SING Y N 24 R4Y C6 N3 SING N N 25 R4Y N3 C2 SING N N 26 R4Y C2 C3 DOUB Y N 27 R4Y C2 C1 SING Y N 28 R4Y C3 N1 SING Y N 29 R4Y C1 N2 DOUB Y N 30 R4Y N1 N2 SING Y N 31 R4Y N1 C4 SING N N 32 R4Y C4 C5 SING N N 33 R4Y O1 C5 SING N N 34 R4Y N3 H11 SING N N 35 R4Y C4 H6 SING N N 36 R4Y C4 H7 SING N N 37 R4Y C7 H12 SING N N 38 R4Y C18 H3 SING N N 39 R4Y C16 H2 SING N N 40 R4Y C1 H4 SING N N 41 R4Y C3 H5 SING N N 42 R4Y C5 H9 SING N N 43 R4Y C5 H8 SING N N 44 R4Y O1 H10 SING N N 45 R4Y C10 H14 SING N N 46 R4Y C10 H13 SING N N 47 R4Y C11 H1 SING N N 48 R4Y C12 H15 SING N N 49 R4Y C12 H16 SING N N 50 R4Y C14 H18 SING N N 51 R4Y C14 H17 SING N N 52 R4Y N7 H19 SING N N 53 R4Y C17 H20 SING N N 54 R4Y C17 H21 SING N N 55 # # 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 R4Y SMILES ACDLabs 12.01 "N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C#N)C5)=O" R4Y InChI InChI 1.03 "InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12-,14+,19-/m1/s1" R4Y InChIKey InChI 1.03 OCNRQCROIYCWQL-NTHKCUKCSA-N R4Y SMILES_CANONICAL CACTVS 3.385 "OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)cn1" R4Y SMILES CACTVS 3.385 "OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1" R4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)F" R4Y SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5C#N)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 R4Y "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide" R4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S})-2-cyano-~{N}-[(1~{S},5~{R})-3-[5-fluoranyl-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-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 R4Y "Create component" 2020-01-30 RCSB R4Y "Initial release" 2020-04-08 RCSB ##