data_63A # _chem_comp.id 63A _chem_comp.name ;1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrr olidin-1-yl]propan-1-one ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 F3 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;Bound form of 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrro lidin-1-yl]prop-2-en-1-one ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 437.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63A _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 5HG9 _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 63A N3 N1 N 0 1 N N N -14.517 18.110 -24.045 3.074 -0.786 -1.221 N3 63A 1 63A C4 C1 C 0 1 N N N -13.697 19.271 -24.435 3.787 -0.067 -0.140 C4 63A 2 63A C5 C2 C 0 1 N N R -13.870 19.420 -25.961 2.757 0.036 1.006 C5 63A 3 63A C6 C3 C 0 1 N N N -14.815 20.586 -26.340 3.450 -0.132 2.360 C6 63A 4 63A C10 C4 C 0 1 N N N -14.703 17.567 -22.761 3.126 -0.548 -2.546 C10 63A 5 63A C20 C5 C 0 1 Y N N -11.086 14.285 -29.555 -4.169 -1.998 -0.128 C20 63A 6 63A C21 C6 C 0 1 Y N N -11.468 15.622 -29.312 -2.828 -2.367 0.088 C21 63A 7 63A C22 C7 C 0 1 Y N N -10.487 16.452 -29.910 -2.809 -3.829 0.131 C22 63A 8 63A C26 C8 C 0 1 Y N N -14.805 12.238 -27.249 -2.895 2.551 -0.057 C26 63A 9 63A C1 C9 C 0 1 N N R -14.424 18.057 -26.426 1.770 -1.124 0.758 C1 63A 10 63A C2 C10 C 0 1 N N N -15.176 17.524 -25.201 2.295 -1.830 -0.515 C2 63A 11 63A F7 F1 F 0 1 N N N -14.957 20.671 -27.684 2.496 -0.069 3.382 F7 63A 12 63A F8 F2 F 0 1 N N N -16.058 20.458 -25.819 4.098 -1.371 2.402 F8 63A 13 63A F9 F3 F 0 1 N N N -14.313 21.773 -25.924 4.387 0.892 2.534 F9 63A 14 63A C11 C11 C 0 1 N N N -13.956 18.263 -21.620 3.990 0.567 -3.079 C11 63A 15 63A C12 C12 C 0 1 N N N -14.006 17.529 -20.282 3.869 0.622 -4.603 C12 63A 16 63A O13 O1 O 0 1 N N N -15.427 16.584 -22.554 2.478 -1.230 -3.311 O13 63A 17 63A C14 C13 C 0 1 N N N -13.271 17.130 -26.801 0.359 -0.581 0.528 C14 63A 18 63A O15 O2 O 0 1 N N N -13.194 17.010 -28.240 -0.559 -1.671 0.417 O15 63A 19 63A C16 C14 C 0 1 Y N N -12.665 15.772 -28.574 -1.861 -1.360 0.209 C16 63A 20 63A N17 N2 N 0 1 Y N N -13.346 14.654 -28.158 -2.249 -0.095 0.115 N17 63A 21 63A C18 C15 C 0 1 Y N N -12.895 13.394 -28.442 -3.524 0.216 -0.090 C18 63A 22 63A N19 N3 N 0 1 Y N N -11.746 13.151 -29.154 -4.468 -0.702 -0.209 N19 63A 23 63A C23 C16 C 0 1 Y N N -9.546 15.619 -30.496 -4.074 -4.239 -0.052 C23 63A 24 63A N24 N4 N 0 1 Y N N -9.924 14.313 -30.272 -4.897 -3.152 -0.213 N24 63A 25 63A N25 N5 N 0 1 N N N -13.644 12.280 -27.976 -3.879 1.552 -0.181 N25 63A 26 63A C27 C17 C 0 1 Y N N -15.432 11.079 -26.855 -3.103 3.891 -0.126 C27 63A 27 63A N28 N6 N 0 1 Y N N -16.535 11.470 -26.155 -1.902 4.502 0.047 N28 63A 28 63A N29 N7 N 0 1 Y N N -16.681 12.802 -26.062 -0.934 3.505 0.227 N29 63A 29 63A C30 C18 C 0 1 Y N N -15.627 13.270 -26.729 -1.526 2.339 0.164 C30 63A 30 63A C31 C19 C 0 1 N N N -17.515 10.615 -25.532 -1.661 5.947 0.046 C31 63A 31 63A H1 H1 H 0 1 N N N -12.640 19.094 -24.186 4.660 -0.635 0.183 H1 63A 32 63A H2 H2 H 0 1 N N N -14.048 20.177 -23.920 4.085 0.926 -0.476 H2 63A 33 63A H3 H3 H 0 1 N N N -12.886 19.588 -26.423 2.237 0.992 0.962 H3 63A 34 63A H4 H4 H 0 1 N N N -10.475 17.532 -29.909 -1.944 -4.458 0.281 H4 63A 35 63A H5 H5 H 0 1 N N N -15.110 18.189 -27.276 1.778 -1.815 1.602 H5 63A 36 63A H6 H6 H 0 1 N N N -16.232 17.831 -25.236 1.463 -2.164 -1.135 H6 63A 37 63A H7 H7 H 0 1 N N N -15.114 16.426 -25.161 2.933 -2.672 -0.247 H7 63A 38 63A H8 H8 H 0 1 N N N -12.901 18.367 -21.914 3.662 1.515 -2.653 H8 63A 39 63A H9 H9 H 0 1 N N N -14.398 19.261 -21.480 5.029 0.385 -2.803 H9 63A 40 63A H10 H10 H 0 1 N N N -13.445 18.101 -19.528 4.494 1.428 -4.988 H10 63A 41 63A H11 H11 H 0 1 N N N -15.053 17.425 -19.960 4.197 -0.326 -5.028 H11 63A 42 63A H12 H12 H 0 1 N N N -13.556 16.531 -20.394 2.830 0.804 -4.879 H12 63A 43 63A H13 H13 H 0 1 N N N -13.441 16.137 -26.359 0.071 0.052 1.367 H13 63A 44 63A H14 H14 H 0 1 N N N -12.328 17.545 -26.417 0.340 0.004 -0.392 H14 63A 45 63A H15 H15 H 0 1 N N N -8.667 15.939 -31.036 -4.396 -5.270 -0.076 H15 63A 46 63A H16 H16 H 0 1 N N N -9.423 13.507 -30.587 -5.855 -3.196 -0.359 H16 63A 47 63A H17 H17 H 0 1 N N N -13.264 11.387 -28.216 -4.805 1.799 -0.330 H17 63A 48 63A H18 H18 H 0 1 N N N -15.116 10.067 -27.058 -4.051 4.381 -0.289 H18 63A 49 63A H19 H19 H 0 1 N N N -15.421 14.322 -26.860 -1.043 1.379 0.267 H19 63A 50 63A H20 H20 H 0 1 N N N -18.283 11.232 -25.043 -1.762 6.333 1.060 H20 63A 51 63A H21 H21 H 0 1 N N N -17.987 9.980 -26.297 -0.654 6.147 -0.321 H21 63A 52 63A H22 H22 H 0 1 N N N -17.023 9.980 -24.781 -2.388 6.435 -0.603 H22 63A 53 # # 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 63A C23 N24 SING Y N 1 63A C23 C22 DOUB Y N 2 63A N24 C20 SING Y N 3 63A C22 C21 SING Y N 4 63A C20 C21 DOUB Y N 5 63A C20 N19 SING Y N 6 63A C21 C16 SING Y N 7 63A N19 C18 DOUB Y N 8 63A C16 O15 SING N N 9 63A C16 N17 DOUB Y N 10 63A C18 N17 SING Y N 11 63A C18 N25 SING N N 12 63A O15 C14 SING N N 13 63A N25 C26 SING N N 14 63A F7 C6 SING N N 15 63A C26 C27 DOUB Y N 16 63A C26 C30 SING Y N 17 63A C27 N28 SING Y N 18 63A C14 C1 SING N N 19 63A C30 N29 DOUB Y N 20 63A C1 C5 SING N N 21 63A C1 C2 SING N N 22 63A C6 C5 SING N N 23 63A C6 F9 SING N N 24 63A C6 F8 SING N N 25 63A N28 N29 SING Y N 26 63A N28 C31 SING N N 27 63A C5 C4 SING N N 28 63A C2 N3 SING N N 29 63A C4 N3 SING N N 30 63A N3 C10 SING N N 31 63A C10 O13 DOUB N N 32 63A C10 C11 SING N N 33 63A C11 C12 SING N N 34 63A C4 H1 SING N N 35 63A C4 H2 SING N N 36 63A C5 H3 SING N N 37 63A C22 H4 SING N N 38 63A C1 H5 SING N N 39 63A C2 H6 SING N N 40 63A C2 H7 SING N N 41 63A C11 H8 SING N N 42 63A C11 H9 SING N N 43 63A C12 H10 SING N N 44 63A C12 H11 SING N N 45 63A C12 H12 SING N N 46 63A C14 H13 SING N N 47 63A C14 H14 SING N N 48 63A C23 H15 SING N N 49 63A N24 H16 SING N N 50 63A N25 H17 SING N N 51 63A C27 H18 SING N N 52 63A C30 H19 SING N N 53 63A C31 H20 SING N N 54 63A C31 H21 SING N N 55 63A C31 H22 SING N N 56 # # 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 63A SMILES ACDLabs 12.01 "N1(C(=O)CC)CC(C(F)(F)F)C(C1)COc2c4c(nc(n2)Nc3cn(nc3)C)ncc4" 63A InChI InChI 1.03 "InChI=1S/C19H22F3N7O2/c1-3-15(30)29-7-11(14(9-29)19(20,21)22)10-31-17-13-4-5-23-16(13)26-18(27-17)25-12-6-24-28(2)8-12/h4-6,8,11,14H,3,7,9-10H2,1-2H3,(H2,23,25,26,27)/t11-,14+/m1/s1" 63A InChIKey InChI 1.03 CKVDMJWQTVJZKC-RISCZKNCSA-N 63A SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)[C@H](C1)C(F)(F)F" 63A SMILES CACTVS 3.385 "CCC(=O)N1C[CH](COc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)[CH](C1)C(F)(F)F" 63A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC(=O)N1C[C@@H]([C@H](C1)C(F)(F)F)COc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C" 63A SMILES "OpenEye OEToolkits" 2.0.4 "CCC(=O)N1CC(C(C1)C(F)(F)F)COc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C" # # 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 63A "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one" 63A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-[(3~{R},4~{R})-3-[[2-[(1-methylpyrazol-4-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 63A "Create component" 2016-01-18 RCSB 63A "Initial release" 2016-02-03 RCSB 63A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 63A _pdbx_chem_comp_synonyms.name "Bound form of 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##