data_0WH # _chem_comp.id 0WH _chem_comp.name "1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 F3 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-24 _chem_comp.pdbx_modified_date 2012-08-03 _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 451.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0WH _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 4G31 _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 0WH C C C 0 1 Y N N -47.795 12.410 9.360 6.269 -0.944 -0.282 C 0WH 1 0WH F F F 0 1 N N N -50.696 8.759 -4.521 -7.767 -1.795 0.049 F 0WH 2 0WH N N N 0 1 Y N N -47.485 11.771 10.592 6.988 -2.055 -0.126 N 0WH 3 0WH O O O 0 1 N N N -45.976 12.365 0.782 -3.083 2.430 0.442 O 0WH 4 0WH C01 C01 C 0 1 N N N -48.586 14.697 10.084 7.882 0.788 -1.124 C01 0WH 5 0WH F01 F01 F 0 1 N N N -51.509 9.376 -2.589 -6.520 -1.033 1.805 F01 0WH 6 0WH N01 N01 N 0 1 Y N N -48.293 13.729 9.110 6.557 0.326 -0.703 N01 0WH 7 0WH C02 C02 C 0 1 Y N N -48.419 13.854 7.754 5.431 1.103 -0.675 C02 0WH 8 0WH F02 F02 F 0 1 N N N -51.070 10.891 -4.058 -5.875 -2.912 0.677 F02 0WH 9 0WH N02 N02 N 0 1 N N N -48.172 12.332 1.460 -0.871 2.306 0.549 N02 0WH 10 0WH C03 C03 C 0 1 Y N N -48.049 12.688 7.165 4.380 0.366 -0.236 C03 0WH 11 0WH N03 N03 N 0 1 N N N -46.961 9.717 7.001 3.003 -2.269 0.815 N03 0WH 12 0WH C04 C04 C 0 1 Y N N -48.038 12.532 5.689 2.983 0.830 -0.060 C04 0WH 13 0WH N04 N04 N 0 1 Y N N -46.850 9.863 9.450 5.147 -3.237 0.627 N04 0WH 14 0WH C05 C05 C 0 1 Y N N -46.734 12.289 5.001 1.927 0.098 -0.603 C05 0WH 15 0WH C06 C06 C 0 1 Y N N -46.689 12.184 3.670 0.632 0.531 -0.438 C06 0WH 16 0WH C07 C07 C 0 1 Y N N -47.918 12.311 2.898 0.362 1.704 0.273 C07 0WH 17 0WH C08 C08 C 0 1 N N N -49.596 12.413 1.224 -0.668 3.529 1.330 C08 0WH 18 0WH C09 C09 C 0 1 N N N -50.228 12.716 2.517 0.853 3.639 1.522 C09 0WH 19 0WH C10 C10 C 0 1 Y N N -49.177 12.603 3.559 1.415 2.428 0.811 C10 0WH 20 0WH C11 C11 C 0 1 Y N N -49.234 12.714 4.908 2.717 2.000 0.649 C11 0WH 21 0WH C12 C12 C 0 1 N N N -47.099 12.401 0.437 -2.068 1.833 0.151 C12 0WH 22 0WH C13 C13 C 0 1 N N N -47.439 12.533 -0.961 -2.146 0.562 -0.656 C13 0WH 23 0WH C14 C14 C 0 1 Y N N -47.730 11.212 -1.694 -3.587 0.255 -0.971 C14 0WH 24 0WH C15 C15 C 0 1 Y N N -46.692 10.189 -1.854 -4.163 0.750 -2.126 C15 0WH 25 0WH C16 C16 C 0 1 Y N N -46.992 9.034 -2.522 -5.485 0.468 -2.414 C16 0WH 26 0WH C17 C17 C 0 1 Y N N -48.316 8.847 -3.090 -6.232 -0.309 -1.548 C17 0WH 27 0WH C18 C18 C 0 1 Y N N -49.291 9.834 -2.935 -5.655 -0.804 -0.393 C18 0WH 28 0WH C19 C19 C 0 1 Y N N -48.979 11.044 -2.225 -4.331 -0.527 -0.108 C19 0WH 29 0WH C20 C20 C 0 1 N N N -50.694 9.684 -3.523 -6.469 -1.651 0.552 C20 0WH 30 0WH C21 C21 C 0 1 Y N N -47.631 11.778 8.210 4.900 -0.980 0.036 C21 0WH 31 0WH C22 C22 C 0 1 Y N N -47.159 10.489 8.218 4.347 -2.182 0.499 C22 0WH 32 0WH C23 C23 C 0 1 Y N N -47.011 10.490 10.580 6.427 -3.162 0.310 C23 0WH 33 0WH H01 H01 H 0 1 N N N -48.951 15.612 9.594 7.998 0.630 -2.197 H01 0WH 34 0WH H01A H01A H 0 0 N N N -49.360 14.311 10.763 7.985 1.850 -0.901 H01A 0WH 35 0WH H01B H01B H 0 0 N N N -47.676 14.927 10.658 8.649 0.228 -0.590 H01B 0WH 36 0WH H02 H02 H 0 1 N N N -48.758 14.738 7.235 5.385 2.144 -0.958 H02 0WH 37 0WH HN03 HN03 H 0 0 N N N -46.616 8.808 7.235 2.431 -1.492 0.717 HN03 0WH 38 0WH HN0A HN0A H 0 0 N N N -47.832 9.629 6.517 2.633 -3.107 1.135 HN0A 0WH 39 0WH H05 H05 H 0 1 N N N -45.827 12.198 5.580 2.127 -0.809 -1.153 H05 0WH 40 0WH H06 H06 H 0 1 N N N -45.748 12.006 3.170 -0.182 -0.039 -0.860 H06 0WH 41 0WH H08 H08 H 0 1 N N N -49.814 13.212 0.500 -1.043 4.393 0.782 H08 0WH 42 0WH H09 H09 H 0 1 N N N -50.638 13.736 2.505 1.229 4.555 1.066 H09 0WH 43 0WH H11 H11 H 0 1 N N N -50.172 12.938 5.395 3.529 2.571 1.072 H11 0WH 44 0WH H13 H13 H 0 1 N N N -48.335 13.167 -1.035 -1.590 0.687 -1.585 H13 0WH 45 0WH H13A H13A H 0 0 N N N -46.598 13.026 -1.470 -1.716 -0.259 -0.083 H13A 0WH 46 0WH H15 H15 H 0 1 N N N -45.703 10.346 -1.449 -3.581 1.357 -2.802 H15 0WH 47 0WH H16 H16 H 0 1 N N N -46.245 8.261 -2.627 -5.936 0.855 -3.316 H16 0WH 48 0WH H17 H17 H 0 1 N N N -48.546 7.943 -3.633 -7.265 -0.529 -1.773 H17 0WH 49 0WH H19 H19 H 0 1 N N N -49.726 11.816 -2.112 -3.881 -0.915 0.795 H19 0WH 50 0WH H23 H23 H 0 1 N N N -46.769 9.996 11.510 7.042 -4.042 0.428 H23 0WH 51 0WH H191 H191 H 0 0 N N N -49.970 11.454 0.836 -1.166 3.448 2.296 H191 0WH 52 0WH H20 H20 H 0 1 N N N -51.036 11.998 2.718 1.106 3.609 2.581 H20 0WH 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 0WH C N SING Y N 1 0WH F C20 SING N N 2 0WH C01 H01 SING N N 3 0WH C01 H01A SING N N 4 0WH C01 H01B SING N N 5 0WH N01 C SING Y N 6 0WH N01 C01 SING N N 7 0WH C02 N01 SING Y N 8 0WH C02 H02 SING N N 9 0WH F02 C20 SING N N 10 0WH N02 C07 SING N N 11 0WH C03 C02 DOUB Y N 12 0WH C03 C21 SING Y N 13 0WH N03 C22 SING N N 14 0WH N03 HN03 SING N N 15 0WH N03 HN0A SING N N 16 0WH C04 C03 SING N N 17 0WH N04 C23 SING Y N 18 0WH C05 C04 SING Y N 19 0WH C05 H05 SING N N 20 0WH C06 C05 DOUB Y N 21 0WH C06 H06 SING N N 22 0WH C07 C06 SING Y N 23 0WH C07 C10 DOUB Y N 24 0WH C08 N02 SING N N 25 0WH C08 C09 SING N N 26 0WH C08 H08 SING N N 27 0WH C09 C10 SING N N 28 0WH C09 H09 SING N N 29 0WH C10 C11 SING Y N 30 0WH C11 C04 DOUB Y N 31 0WH C11 H11 SING N N 32 0WH C12 O DOUB N N 33 0WH C12 N02 SING N N 34 0WH C13 C12 SING N N 35 0WH C13 H13 SING N N 36 0WH C13 H13A SING N N 37 0WH C14 C13 SING N N 38 0WH C15 C14 SING Y N 39 0WH C15 H15 SING N N 40 0WH C16 C15 DOUB Y N 41 0WH C16 H16 SING N N 42 0WH C17 C16 SING Y N 43 0WH C17 C18 DOUB Y N 44 0WH C17 H17 SING N N 45 0WH C18 C19 SING Y N 46 0WH C19 C14 DOUB Y N 47 0WH C19 H19 SING N N 48 0WH C20 F01 SING N N 49 0WH C20 C18 SING N N 50 0WH C21 C DOUB Y N 51 0WH C21 C22 SING Y N 52 0WH C22 N04 DOUB Y N 53 0WH C23 N DOUB Y N 54 0WH C23 H23 SING N N 55 0WH C08 H191 SING N N 56 0WH C09 H20 SING N N 57 # 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 0WH SMILES ACDLabs 12.01 "FC(F)(F)c1cccc(c1)CC(=O)N3c2ccc(cc2CC3)c5c4c(ncnc4n(c5)C)N" 0WH InChI InChI 1.03 "InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)" 0WH InChIKey InChI 1.03 SIXVRXARNAVBTC-UHFFFAOYSA-N 0WH SMILES_CANONICAL CACTVS 3.370 "Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F)(F)F)c5c(N)ncnc15" 0WH SMILES CACTVS 3.370 "Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F)(F)F)c5c(N)ncnc15" 0WH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(c2c1ncnc2N)c3ccc4c(c3)CCN4C(=O)Cc5cccc(c5)C(F)(F)F" 0WH SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(c2c1ncnc2N)c3ccc4c(c3)CCN4C(=O)Cc5cccc(c5)C(F)(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 0WH "SYSTEMATIC NAME" ACDLabs 12.01 "1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone" 0WH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-(4-azanyl-7-methyl-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0WH "Create component" 2012-07-24 RCSB 0WH "Other modification" 2012-07-24 RCSB #