data_4V7 # _chem_comp.id 4V7 _chem_comp.name "N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 F2 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-04 _chem_comp.pdbx_modified_date 2016-06-03 _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 471.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4V7 _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 5BUH _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 4V7 N N1 N 0 1 Y N N -47.117 -3.700 -1.007 6.268 -2.604 -0.326 N 4V7 1 4V7 C C1 C 0 1 Y N N -47.815 -4.774 1.551 6.024 0.131 -0.552 C 4V7 2 4V7 O O1 O 0 1 N N N -51.740 -1.615 -1.614 1.168 -3.198 0.623 O 4V7 3 4V7 F1 F1 F 0 1 N N N -45.598 -5.503 1.780 8.358 0.235 -0.969 F1 4V7 4 4V7 C1 C2 C 0 1 Y N N -46.546 -4.866 1.042 7.251 -0.493 -0.705 C1 4V7 5 4V7 C2 C3 C 0 1 Y N N -46.192 -4.315 -0.253 7.332 -1.873 -0.583 C2 4V7 6 4V7 C3 C4 C 0 1 Y N N -48.353 -3.616 -0.483 5.069 -2.060 -0.170 C3 4V7 7 4V7 N1 N2 N 0 1 Y N N -49.443 -3.025 -1.080 3.826 -2.588 0.099 N1 4V7 8 4V7 C6 C5 C 0 1 Y N N -50.517 -3.129 -0.223 2.894 -1.597 0.165 C6 4V7 9 4V7 C7 C6 C 0 1 N N N -51.850 -2.533 -0.557 1.427 -1.804 0.441 C7 4V7 10 4V7 C5 C7 C 0 1 Y N N -50.174 -3.766 0.902 3.484 -0.395 -0.056 C5 4V7 11 4V7 C4 C8 C 0 1 Y N N -48.761 -4.111 0.767 4.913 -0.666 -0.279 C4 4V7 12 4V7 C8 C9 C 0 1 Y N N -51.020 -4.017 2.045 2.822 0.927 -0.072 C8 4V7 13 4V7 N3 N3 N 0 1 Y N N -50.461 -4.641 3.082 1.514 0.998 0.149 N3 4V7 14 4V7 C11 C10 C 0 1 Y N N -51.207 -4.839 4.176 0.891 2.171 0.143 C11 4V7 15 4V7 C10 C11 C 0 1 Y N N -52.510 -4.337 4.220 1.631 3.332 -0.101 C10 4V7 16 4V7 F F2 F 0 1 N N N -53.262 -4.362 5.343 1.032 4.543 -0.115 F 4V7 17 4V7 C9 C12 C 0 1 Y N N -53.029 -3.730 3.102 2.991 3.214 -0.326 C9 4V7 18 4V7 N2 N4 N 0 1 Y N N -52.296 -3.564 1.995 3.549 2.013 -0.300 N2 4V7 19 4V7 N4 N5 N 0 1 N N N -50.718 -5.555 5.194 -0.475 2.242 0.373 N4 4V7 20 4V7 C12 C13 C 0 1 N N S -49.404 -6.177 5.178 -1.240 1.019 0.626 C12 4V7 21 4V7 C17 C14 C 0 1 N N N -49.411 -7.399 6.095 -2.703 1.242 0.237 C17 4V7 22 4V7 C16 C15 C 0 1 N N R -48.050 -8.080 6.154 -3.502 -0.035 0.502 C16 4V7 23 4V7 C15 C16 C 0 1 N N N -46.986 -7.092 6.594 -3.418 -0.391 1.987 C15 4V7 24 4V7 C14 C17 C 0 1 N N N -46.958 -5.875 5.673 -1.956 -0.614 2.377 C14 4V7 25 4V7 C13 C18 C 0 1 N N N -48.322 -5.195 5.594 -1.156 0.663 2.112 C13 4V7 26 4V7 N5 N6 N 0 1 N N N -48.116 -9.219 7.064 -4.902 0.179 0.129 N5 4V7 27 4V7 C18 C19 C 0 1 N N N -48.446 -10.469 6.651 -5.677 -0.870 -0.211 C18 4V7 28 4V7 O1 O2 O 0 1 N N N -48.423 -10.817 5.473 -5.214 -1.994 -0.208 O1 4V7 29 4V7 N6 N7 N 0 1 N N N -48.809 -11.322 7.654 -6.966 -0.673 -0.554 N6 4V7 30 4V7 C22 C20 C 0 1 N N N -49.150 -12.720 7.342 -7.651 0.631 -0.606 C22 4V7 31 4V7 C21 C21 C 0 1 N N N -49.993 -13.154 8.527 -8.821 0.425 -1.600 C21 4V7 32 4V7 C20 C22 C 0 1 N N N -49.487 -12.334 9.669 -9.257 -1.028 -1.271 C20 4V7 33 4V7 C19 C23 C 0 1 N N N -49.150 -10.991 9.052 -7.919 -1.722 -0.944 C19 4V7 34 4V7 H3 H1 H 0 1 N N N -48.071 -5.194 2.512 5.930 1.203 -0.641 H3 4V7 35 4V7 H7 H2 H 0 1 N N N -52.596 -1.251 -1.808 0.242 -3.406 0.805 H7 4V7 36 4V7 H4 H3 H 0 1 N N N -45.177 -4.400 -0.613 8.290 -2.358 -0.702 H4 4V7 37 4V7 H H4 H 0 1 N N N -49.454 -2.594 -1.982 3.641 -3.532 0.224 H 4V7 38 4V7 H6 H5 H 0 1 N N N -52.245 -2.015 0.330 0.842 -1.433 -0.400 H6 4V7 39 4V7 H5 H6 H 0 1 N N N -52.541 -3.338 -0.850 1.147 -1.263 1.345 H5 4V7 40 4V7 H8 H7 H 0 1 N N N -54.050 -3.379 3.117 3.591 4.091 -0.517 H8 4V7 41 4V7 H9 H8 H 0 1 N N N -50.721 -4.943 5.985 -0.923 3.102 0.367 H9 4V7 42 4V7 H1 H9 H 0 1 N N N -49.182 -6.519 4.156 -0.827 0.203 0.034 H1 4V7 43 4V7 H16 H10 H 0 1 N N N -49.692 -7.079 7.109 -3.116 2.059 0.830 H16 4V7 44 4V7 H17 H11 H 0 1 N N N -50.152 -8.120 5.719 -2.762 1.496 -0.821 H17 4V7 45 4V7 H2 H12 H 0 1 N N N -47.797 -8.437 5.145 -3.089 -0.851 -0.091 H2 4V7 46 4V7 H15 H13 H 0 1 N N N -46.003 -7.586 6.568 -3.831 0.425 2.580 H15 4V7 47 4V7 H14 H14 H 0 1 N N N -47.204 -6.762 7.620 -3.987 -1.301 2.176 H14 4V7 48 4V7 H13 H15 H 0 1 N N N -46.662 -6.198 4.664 -1.896 -0.868 3.435 H13 4V7 49 4V7 H12 H16 H 0 1 N N N -46.222 -5.154 6.058 -1.543 -1.431 1.784 H12 4V7 50 4V7 H10 H17 H 0 1 N N N -48.274 -4.380 4.856 -0.114 0.504 2.389 H10 4V7 51 4V7 H11 H18 H 0 1 N N N -48.574 -4.781 6.582 -1.569 1.479 2.705 H11 4V7 52 4V7 H18 H19 H 0 1 N N N -47.910 -9.072 8.031 -5.272 1.076 0.127 H18 4V7 53 4V7 H26 H20 H 0 1 N N N -49.725 -12.785 6.406 -8.033 0.898 0.380 H26 4V7 54 4V7 H25 H21 H 0 1 N N N -48.243 -13.336 7.258 -6.973 1.402 -0.973 H25 4V7 55 4V7 H24 H22 H 0 1 N N N -51.058 -12.948 8.343 -9.630 1.129 -1.403 H24 4V7 56 4V7 H23 H23 H 0 1 N N N -49.857 -14.227 8.729 -8.477 0.505 -2.631 H23 4V7 57 4V7 H22 H24 H 0 1 N N N -50.262 -12.223 10.442 -9.925 -1.044 -0.409 H22 4V7 58 4V7 H21 H25 H 0 1 N N N -48.591 -12.794 10.111 -9.733 -1.492 -2.134 H21 4V7 59 4V7 H20 H26 H 0 1 N N N -48.294 -10.528 9.565 -7.549 -2.250 -1.824 H20 4V7 60 4V7 H19 H27 H 0 1 N N N -50.015 -10.312 9.094 -8.057 -2.422 -0.120 H19 4V7 61 # 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 4V7 O C7 SING N N 1 4V7 N1 C3 SING Y N 2 4V7 N1 C6 SING Y N 3 4V7 N C3 DOUB Y N 4 4V7 N C2 SING Y N 5 4V7 C7 C6 SING N N 6 4V7 C3 C4 SING Y N 7 4V7 C2 C1 DOUB Y N 8 4V7 C6 C5 DOUB Y N 9 4V7 C4 C5 SING Y N 10 4V7 C4 C DOUB Y N 11 4V7 C5 C8 SING N N 12 4V7 C1 C SING Y N 13 4V7 C1 F1 SING N N 14 4V7 N2 C8 DOUB Y N 15 4V7 N2 C9 SING Y N 16 4V7 C8 N3 SING Y N 17 4V7 N3 C11 DOUB Y N 18 4V7 C9 C10 DOUB Y N 19 4V7 C11 C10 SING Y N 20 4V7 C11 N4 SING N N 21 4V7 C10 F SING N N 22 4V7 C12 N4 SING N N 23 4V7 C12 C13 SING N N 24 4V7 C12 C17 SING N N 25 4V7 O1 C18 DOUB N N 26 4V7 C13 C14 SING N N 27 4V7 C14 C15 SING N N 28 4V7 C17 C16 SING N N 29 4V7 C16 C15 SING N N 30 4V7 C16 N5 SING N N 31 4V7 C18 N5 SING N N 32 4V7 C18 N6 SING N N 33 4V7 C22 N6 SING N N 34 4V7 C22 C21 SING N N 35 4V7 N6 C19 SING N N 36 4V7 C21 C20 SING N N 37 4V7 C19 C20 SING N N 38 4V7 C H3 SING N N 39 4V7 O H7 SING N N 40 4V7 C2 H4 SING N N 41 4V7 N1 H SING N N 42 4V7 C7 H6 SING N N 43 4V7 C7 H5 SING N N 44 4V7 C9 H8 SING N N 45 4V7 N4 H9 SING N N 46 4V7 C12 H1 SING N N 47 4V7 C17 H16 SING N N 48 4V7 C17 H17 SING N N 49 4V7 C16 H2 SING N N 50 4V7 C15 H15 SING N N 51 4V7 C15 H14 SING N N 52 4V7 C14 H13 SING N N 53 4V7 C14 H12 SING N N 54 4V7 C13 H10 SING N N 55 4V7 C13 H11 SING N N 56 4V7 N5 H18 SING N N 57 4V7 C22 H26 SING N N 58 4V7 C22 H25 SING N N 59 4V7 C21 H24 SING N N 60 4V7 C21 H23 SING N N 61 4V7 C20 H22 SING N N 62 4V7 C20 H21 SING N N 63 4V7 C19 H20 SING N N 64 4V7 C19 H19 SING N N 65 # 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 4V7 SMILES ACDLabs 12.01 "n1c2c(cc(F)c1)c(c(n2)CO)c3nc(c(F)cn3)NC4CCCC(C4)NC(N5CCCC5)=O" 4V7 InChI InChI 1.03 "InChI=1S/C23H27F2N7O2/c24-13-8-16-19(18(12-33)30-20(16)26-10-13)22-27-11-17(25)21(31-22)28-14-4-3-5-15(9-14)29-23(34)32-6-1-2-7-32/h8,10-11,14-15,33H,1-7,9,12H2,(H,26,30)(H,29,34)(H,27,28,31)/t14-,15+/m0/s1" 4V7 InChIKey InChI 1.03 GNSZLKHAOIWBEM-LSDHHAIUSA-N 4V7 SMILES_CANONICAL CACTVS 3.385 "OCc1[nH]c2ncc(F)cc2c1c3ncc(F)c(N[C@H]4CCC[C@H](C4)NC(=O)N5CCCC5)n3" 4V7 SMILES CACTVS 3.385 "OCc1[nH]c2ncc(F)cc2c1c3ncc(F)c(N[CH]4CCC[CH](C4)NC(=O)N5CCCC5)n3" 4V7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(cnc2c1c(c([nH]2)CO)c3ncc(c(n3)N[C@H]4CCC[C@H](C4)NC(=O)N5CCCC5)F)F" 4V7 SMILES "OpenEye OEToolkits" 1.9.2 "c1c(cnc2c1c(c([nH]2)CO)c3ncc(c(n3)NC4CCCC(C4)NC(=O)N5CCCC5)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 4V7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide" 4V7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(1R,3S)-3-[[5-fluoranyl-2-[5-fluoranyl-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-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 4V7 "Create component" 2015-06-04 RCSB 4V7 "Initial release" 2016-06-08 RCSB #