data_1TR # _chem_comp.id 1TR _chem_comp.name "4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 F N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-14 _chem_comp.pdbx_modified_date 2015-02-27 _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 362.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TR _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 4OXJ _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 1TR C4 C1 C 0 1 Y N N -26.158 10.806 30.928 -0.993 -1.613 -0.060 C4 1TR 1 1TR C5 C2 C 0 1 Y N N -26.524 10.588 29.590 -0.592 -2.879 -0.515 C5 1TR 2 1TR C6 C3 C 0 1 Y N N -27.286 11.535 28.912 -1.459 -3.940 -0.348 C6 1TR 3 1TR N1 N1 N 0 1 Y N N -27.729 12.672 29.606 -2.634 -3.735 0.231 N1 1TR 4 1TR N3 N2 N 0 1 Y N N -26.616 11.930 31.534 -2.191 -1.482 0.514 N3 1TR 5 1TR CAV C4 C 0 1 Y N N -23.128 10.138 29.389 -2.133 2.615 0.443 CAV 1TR 6 1TR CAW C5 C 0 1 Y N N -22.563 10.001 28.117 -3.426 3.093 0.507 CAW 1TR 7 1TR CAX C6 C 0 1 Y N N -22.653 8.777 27.444 -4.463 2.370 -0.059 CAX 1TR 8 1TR FAY F1 F 0 1 N N N -22.078 8.629 26.233 -5.727 2.843 0.005 FAY 1TR 9 1TR CAZ C7 C 0 1 Y N N -23.332 7.700 28.021 -4.208 1.164 -0.691 CAZ 1TR 10 1TR CBA C8 C 0 1 Y N N -23.919 7.848 29.279 -2.919 0.677 -0.760 CBA 1TR 11 1TR CAU C9 C 0 1 Y N N -23.838 9.072 29.957 -1.872 1.401 -0.192 CAU 1TR 12 1TR CAI C10 C 0 1 Y N N -24.378 9.165 31.179 -0.484 0.886 -0.267 CAI 1TR 13 1TR NAH N3 N 0 1 Y N N -23.948 8.383 32.160 0.622 1.623 -0.399 NAH 1TR 14 1TR CAG C11 C 0 1 Y N N -24.680 8.640 33.232 1.686 0.829 -0.431 CAG 1TR 15 1TR CAF C12 C 0 1 Y N N -24.624 8.128 34.467 3.061 1.109 -0.555 CAF 1TR 16 1TR CAE C13 C 0 1 Y N N -25.520 8.543 35.458 3.954 0.082 -0.559 CAE 1TR 17 1TR CAD C14 C 0 1 N N N -25.409 8.001 36.741 5.429 0.362 -0.690 CAD 1TR 18 1TR NAB N4 N 0 1 N N N -26.461 7.013 37.046 6.037 0.421 0.647 NAB 1TR 19 1TR CAC C15 C 0 1 N N N -25.955 5.641 36.858 7.503 0.455 0.558 CAC 1TR 20 1TR CAA C16 C 0 1 N N N -26.834 7.168 38.460 5.529 1.571 1.406 CAA 1TR 21 1TR CAM C17 C 0 1 Y N N -26.473 9.529 35.173 3.495 -1.238 -0.441 CAM 1TR 22 1TR CAL C18 C 0 1 Y N N -26.529 10.053 33.877 2.173 -1.490 -0.324 CAL 1TR 23 1TR NAK N5 N 0 1 Y N N -25.594 9.572 32.919 1.270 -0.470 -0.318 NAK 1TR 24 1TR CAJ C19 C 0 1 Y N N -25.420 9.900 31.621 -0.104 -0.450 -0.208 CAJ 1TR 25 1TR C2 C20 C 0 1 Y N N -27.389 12.839 30.895 -2.988 -2.530 0.652 C2 1TR 26 1TR NAQ N6 N 0 1 N N N -27.826 13.916 31.537 -4.225 -2.362 1.251 NAQ 1TR 27 1TR H1 H1 H 0 1 N N N -26.214 9.684 29.086 0.370 -3.019 -0.984 H1 1TR 28 1TR H2 H2 H 0 1 N N N -27.532 11.397 27.870 -1.182 -4.928 -0.687 H2 1TR 29 1TR H3 H3 H 0 1 N N N -23.017 11.064 29.933 -1.325 3.182 0.881 H3 1TR 30 1TR H4 H4 H 0 1 N N N -22.059 10.837 27.655 -3.629 4.033 0.999 H4 1TR 31 1TR H5 H5 H 0 1 N N N -23.402 6.759 27.496 -5.020 0.603 -1.131 H5 1TR 32 1TR H6 H6 H 0 1 N N N -24.438 7.016 29.732 -2.721 -0.263 -1.253 H6 1TR 33 1TR H7 H7 H 0 1 N N N -23.877 7.384 34.702 3.403 2.130 -0.645 H7 1TR 34 1TR H8 H8 H 0 1 N N N -24.430 7.508 36.829 5.900 -0.432 -1.268 H8 1TR 35 1TR H9 H9 H 0 1 N N N -25.475 8.819 37.473 5.575 1.316 -1.197 H9 1TR 36 1TR H11 H11 H 0 1 N N N -26.753 4.920 37.090 7.812 1.335 -0.006 H11 1TR 37 1TR H12 H12 H 0 1 N N N -25.634 5.509 35.814 7.927 0.498 1.561 H12 1TR 38 1TR H13 H13 H 0 1 N N N -25.100 5.470 37.529 7.857 -0.443 0.052 H13 1TR 39 1TR H14 H14 H 0 1 N N N -27.619 6.441 38.714 4.448 1.484 1.517 H14 1TR 40 1TR H15 H15 H 0 1 N N N -25.952 6.992 39.093 5.995 1.590 2.391 H15 1TR 41 1TR H16 H16 H 0 1 N N N -27.210 8.188 38.630 5.766 2.491 0.874 H16 1TR 42 1TR H17 H17 H 0 1 N N N -27.151 9.878 35.938 4.201 -2.056 -0.444 H17 1TR 43 1TR H18 H18 H 0 1 N N N -27.261 10.801 33.612 1.829 -2.510 -0.234 H18 1TR 44 1TR H19 H19 H 0 1 N N N -28.378 14.473 30.917 -4.819 -3.121 1.358 H19 1TR 45 1TR H20 H20 H 0 1 N N N -28.383 13.635 32.318 -4.497 -1.485 1.563 H20 1TR 46 # 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 1TR FAY CAX SING N N 1 1TR CAX CAZ DOUB Y N 2 1TR CAX CAW SING Y N 3 1TR CAZ CBA SING Y N 4 1TR CAW CAV DOUB Y N 5 1TR C6 C5 DOUB Y N 6 1TR C6 N1 SING Y N 7 1TR CBA CAU DOUB Y N 8 1TR CAV CAU SING Y N 9 1TR C5 C4 SING Y N 10 1TR N1 C2 DOUB Y N 11 1TR CAU CAI SING N N 12 1TR C2 N3 SING Y N 13 1TR C2 NAQ SING N N 14 1TR C4 N3 DOUB Y N 15 1TR C4 CAJ SING N N 16 1TR CAI CAJ DOUB Y N 17 1TR CAI NAH SING Y N 18 1TR CAJ NAK SING Y N 19 1TR NAH CAG DOUB Y N 20 1TR NAK CAG SING Y N 21 1TR NAK CAL SING Y N 22 1TR CAG CAF SING Y N 23 1TR CAL CAM DOUB Y N 24 1TR CAF CAE DOUB Y N 25 1TR CAM CAE SING Y N 26 1TR CAE CAD SING N N 27 1TR CAD NAB SING N N 28 1TR CAC NAB SING N N 29 1TR NAB CAA SING N N 30 1TR C5 H1 SING N N 31 1TR C6 H2 SING N N 32 1TR CAV H3 SING N N 33 1TR CAW H4 SING N N 34 1TR CAZ H5 SING N N 35 1TR CBA H6 SING N N 36 1TR CAF H7 SING N N 37 1TR CAD H8 SING N N 38 1TR CAD H9 SING N N 39 1TR CAC H11 SING N N 40 1TR CAC H12 SING N N 41 1TR CAC H13 SING N N 42 1TR CAA H14 SING N N 43 1TR CAA H15 SING N N 44 1TR CAA H16 SING N N 45 1TR CAM H17 SING N N 46 1TR CAL H18 SING N N 47 1TR NAQ H19 SING N N 48 1TR NAQ H20 SING N N 49 # 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 1TR SMILES ACDLabs 12.01 "Fc4ccc(c1nc3cc(ccn3c1c2nc(ncc2)N)CN(C)C)cc4" 1TR InChI InChI 1.03 "InChI=1S/C20H19FN6/c1-26(2)12-13-8-10-27-17(11-13)25-18(14-3-5-15(21)6-4-14)19(27)16-7-9-23-20(22)24-16/h3-11H,12H2,1-2H3,(H2,22,23,24)" 1TR InChIKey InChI 1.03 HEPQZLAAWOEYMZ-UHFFFAOYSA-N 1TR SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc(N)n4" 1TR SMILES CACTVS 3.385 "CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc(N)n4" 1TR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)Cc1ccn2c(c1)nc(c2c3ccnc(n3)N)c4ccc(cc4)F" 1TR SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)Cc1ccn2c(c1)nc(c2c3ccnc(n3)N)c4ccc(cc4)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 1TR "SYSTEMATIC NAME" ACDLabs 12.01 "4-{7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine" 1TR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1TR "Create component" 2014-02-14 RCSB 1TR "Modify descriptor" 2014-09-05 RCSB 1TR "Initial release" 2015-03-04 RCSB #