data_4TQ # _chem_comp.id 4TQ _chem_comp.name "(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 F3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-22 _chem_comp.pdbx_modified_date 2015-07-10 _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 493.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TQ _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 4ZZJ _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 4TQ FBH F1 F 0 1 N N N -1.241 44.025 -5.752 -2.913 -2.064 -2.100 FBH 4TQ 1 4TQ CBG C1 C 0 1 N N N -0.550 44.879 -5.025 -2.813 -2.315 -0.728 CBG 4TQ 2 4TQ FBI F2 F 0 1 N N N -1.348 45.406 -4.150 -2.894 -1.107 -0.026 FBI 4TQ 3 4TQ FBJ F3 F 0 1 N N N -0.079 45.835 -5.791 -3.859 -3.156 -0.331 FBJ 4TQ 4 4TQ CBE C2 C 0 1 Y N N 0.514 44.213 -4.408 -1.494 -2.981 -0.433 CBE 4TQ 5 4TQ CBF C3 C 0 1 Y N N 0.408 43.746 -3.099 -0.353 -2.217 -0.297 CBF 4TQ 6 4TQ CBD C4 C 0 1 Y N N 1.698 44.014 -5.110 -1.430 -4.356 -0.295 CBD 4TQ 7 4TQ CBC C5 C 0 1 Y N N 2.764 43.352 -4.507 -0.222 -4.973 -0.024 CBC 4TQ 8 4TQ CBB C6 C 0 1 Y N N 2.654 42.885 -3.200 0.927 -4.220 0.109 CBB 4TQ 9 4TQ CBA C7 C 0 1 Y N N 1.473 43.083 -2.492 0.867 -2.834 -0.025 CBA 4TQ 10 4TQ CAX C8 C 0 1 Y N N 1.370 42.606 -1.186 2.097 -2.019 0.123 CAX 4TQ 11 4TQ CAY C9 C 0 1 Y N N 2.036 41.422 -0.871 3.281 -2.625 0.532 CAY 4TQ 12 4TQ CAZ C10 C 0 1 Y N N 1.956 40.901 0.411 4.425 -1.857 0.664 CAZ 4TQ 13 4TQ NAW N1 N 0 1 Y N N 0.632 43.255 -0.259 2.060 -0.719 -0.143 NAW 4TQ 14 4TQ CAP C11 C 0 1 Y N N 0.537 42.780 0.996 3.132 0.045 -0.025 CAP 4TQ 15 4TQ CAQ C12 C 0 1 Y N N 1.201 41.609 1.334 4.353 -0.495 0.381 CAQ 4TQ 16 4TQ NAR N2 N 0 1 N N N 1.009 41.254 2.586 5.505 0.281 0.500 NAR 4TQ 17 4TQ CAV C13 C 0 1 N N N 1.188 42.199 3.639 5.218 1.705 0.699 CAV 4TQ 18 4TQ CAS C14 C 0 1 N N N 0.031 40.352 3.104 6.380 -0.233 1.562 CAS 4TQ 19 4TQ CAT C15 C 0 1 N N N -1.023 41.457 3.385 3.986 3.679 -0.239 CAT 4TQ 20 4TQ CAU C16 C 0 1 N N S -0.194 42.762 3.352 4.277 2.187 -0.414 CAU 4TQ 21 4TQ NAO N3 N 0 1 N N N -0.180 43.380 1.987 3.030 1.415 -0.306 NAO 4TQ 22 4TQ CAM C17 C 0 1 N N N -0.862 44.527 1.800 1.830 2.007 -0.464 CAM 4TQ 23 4TQ OAN O1 O 0 1 N N N -1.491 45.005 2.743 1.767 3.170 -0.811 OAN 4TQ 24 4TQ NAL N4 N 0 1 N N N -0.809 45.084 0.564 0.700 1.309 -0.235 NAL 4TQ 25 4TQ CAH C18 C 0 1 Y N N -1.457 46.209 0.188 -0.545 1.878 -0.527 CAH 4TQ 26 4TQ CAG C19 C 0 1 Y N N -2.076 47.127 1.050 -1.636 1.613 0.285 CAG 4TQ 27 4TQ CAI C20 C 0 1 Y N N -1.497 46.463 -1.188 -0.686 2.715 -1.628 CAI 4TQ 28 4TQ CAJ C21 C 0 1 Y N N -2.136 47.589 -1.699 -1.913 3.280 -1.921 CAJ 4TQ 29 4TQ CAK C22 C 0 1 Y N N -2.749 48.486 -0.835 -3.007 3.017 -1.122 CAK 4TQ 30 4TQ CAF C23 C 0 1 Y N N -2.722 48.261 0.542 -2.875 2.183 -0.010 CAF 4TQ 31 4TQ CAD C24 C 0 1 Y N N -3.318 49.140 1.352 -4.043 1.904 0.851 CAD 4TQ 32 4TQ OAE O2 O 0 1 Y N N -3.945 50.262 0.928 -4.082 1.064 1.909 OAE 4TQ 33 4TQ CAA C25 C 0 1 Y N N -4.419 50.883 2.067 -5.323 1.101 2.413 CAA 4TQ 34 4TQ NAB N5 N 0 1 Y N N -4.069 50.128 3.110 -6.044 1.927 1.709 NAB 4TQ 35 4TQ CAC C26 C 0 1 Y N N -3.394 49.058 2.677 -5.282 2.449 0.736 CAC 4TQ 36 4TQ H1 H1 H 0 1 N N N -0.509 43.900 -2.549 -0.404 -1.143 -0.402 H1 4TQ 37 4TQ H2 H2 H 0 1 N N N 1.791 44.373 -6.124 -2.326 -4.949 -0.398 H2 4TQ 38 4TQ H3 H3 H 0 1 N N N 3.681 43.200 -5.056 -0.178 -6.047 0.084 H3 4TQ 39 4TQ H4 H4 H 0 1 N N N 3.483 42.371 -2.737 1.869 -4.703 0.321 H4 4TQ 40 4TQ H5 H5 H 0 1 N N N 2.614 40.911 -1.626 3.307 -3.684 0.745 H5 4TQ 41 4TQ H6 H6 H 0 1 N N N 2.460 39.984 0.679 5.356 -2.305 0.981 H6 4TQ 42 4TQ H7 H7 H 0 1 N N N 1.293 41.748 4.637 4.740 1.848 1.668 H7 4TQ 43 4TQ H8 H8 H 0 1 N N N 2.009 42.911 3.471 6.148 2.273 0.661 H8 4TQ 44 4TQ H9 H9 H 0 1 N N N 0.143 40.277 4.196 6.757 -1.215 1.278 H9 4TQ 45 4TQ H10 H10 H 0 1 N N N -0.975 40.725 2.863 7.217 0.450 1.706 H10 4TQ 46 4TQ H11 H11 H 0 1 N N N 0.172 39.359 2.652 5.814 -0.316 2.490 H11 4TQ 47 4TQ H12 H12 H 0 1 N N N -2.081 41.689 3.190 4.924 4.218 -0.096 H12 4TQ 48 4TQ H13 H13 H 0 1 N N N -0.651 40.767 2.614 3.481 4.058 -1.128 H13 4TQ 49 4TQ H14 H14 H 0 1 N N N -0.927 40.987 4.375 3.347 3.826 0.632 H14 4TQ 50 4TQ H15 H15 H 0 1 N N N -0.521 43.470 4.128 4.732 2.009 -1.388 H15 4TQ 51 4TQ H16 H16 H 0 1 N N N -0.246 44.626 -0.124 0.749 0.412 0.131 H16 4TQ 52 4TQ H17 H17 H 0 1 N N N -2.054 46.957 2.116 -1.528 0.966 1.143 H17 4TQ 53 4TQ H18 H18 H 0 1 N N N -1.022 45.771 -1.867 0.167 2.925 -2.257 H18 4TQ 54 4TQ H19 H19 H 0 1 N N N -2.155 47.764 -2.765 -2.016 3.929 -2.778 H19 4TQ 55 4TQ H20 H20 H 0 1 N N N -3.248 49.359 -1.229 -3.964 3.460 -1.353 H20 4TQ 56 4TQ H21 H21 H 0 1 N N N -4.972 51.810 2.106 -5.670 0.536 3.265 H21 4TQ 57 4TQ H22 H22 H 0 1 N N N -2.985 48.270 3.292 -5.596 3.168 -0.006 H22 4TQ 58 # 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 4TQ FBH CBG SING N N 1 4TQ CBG FBI SING N N 2 4TQ CBG FBJ SING N N 3 4TQ CBG CBE SING N N 4 4TQ CBE CBF DOUB Y N 5 4TQ CBE CBD SING Y N 6 4TQ CBF CBA SING Y N 7 4TQ CBD CBC DOUB Y N 8 4TQ CBC CBB SING Y N 9 4TQ CBB CBA DOUB Y N 10 4TQ CBA CAX SING N N 11 4TQ CAX CAY DOUB Y N 12 4TQ CAX NAW SING Y N 13 4TQ CAY CAZ SING Y N 14 4TQ CAZ CAQ DOUB Y N 15 4TQ NAW CAP DOUB Y N 16 4TQ CAP CAQ SING Y N 17 4TQ CAP NAO SING N N 18 4TQ CAQ NAR SING N N 19 4TQ NAR CAV SING N N 20 4TQ NAR CAS SING N N 21 4TQ CAV CAU SING N N 22 4TQ CAU NAO SING N N 23 4TQ NAO CAM SING N N 24 4TQ CAM OAN DOUB N N 25 4TQ CAM NAL SING N N 26 4TQ NAL CAH SING N N 27 4TQ CAH CAG DOUB Y N 28 4TQ CAH CAI SING Y N 29 4TQ CAG CAF SING Y N 30 4TQ CAI CAJ DOUB Y N 31 4TQ CAJ CAK SING Y N 32 4TQ CAK CAF DOUB Y N 33 4TQ CAF CAD SING N N 34 4TQ CAD OAE SING Y N 35 4TQ CAD CAC DOUB Y N 36 4TQ OAE CAA SING Y N 37 4TQ CAA NAB DOUB Y N 38 4TQ NAB CAC SING Y N 39 4TQ CAU CAT SING N N 40 4TQ CBF H1 SING N N 41 4TQ CBD H2 SING N N 42 4TQ CBC H3 SING N N 43 4TQ CBB H4 SING N N 44 4TQ CAY H5 SING N N 45 4TQ CAZ H6 SING N N 46 4TQ CAV H7 SING N N 47 4TQ CAV H8 SING N N 48 4TQ CAS H9 SING N N 49 4TQ CAS H10 SING N N 50 4TQ CAS H11 SING N N 51 4TQ CAT H12 SING N N 52 4TQ CAT H13 SING N N 53 4TQ CAT H14 SING N N 54 4TQ CAU H15 SING N N 55 4TQ NAL H16 SING N N 56 4TQ CAG H17 SING N N 57 4TQ CAI H18 SING N N 58 4TQ CAJ H19 SING N N 59 4TQ CAK H20 SING N N 60 4TQ CAA H21 SING N N 61 4TQ CAC H22 SING N N 62 # 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 4TQ SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C(CN3C)C)C(=O)Nc4cc(ccc4)c5ocnc5" 4TQ InChI InChI 1.03 "InChI=1S/C26H22F3N5O2/c1-16-14-33(2)22-10-9-21(17-5-3-7-19(11-17)26(27,28)29)32-24(22)34(16)25(35)31-20-8-4-6-18(12-20)23-13-30-15-36-23/h3-13,15-16H,14H2,1-2H3,(H,31,35)/t16-/m0/s1" 4TQ InChIKey InChI 1.03 NWNBKQCPAUNKSG-INIZCTEOSA-N 4TQ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(F)(F)F" 4TQ SMILES CACTVS 3.385 "C[CH]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(F)(F)F" 4TQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1CN(c2ccc(nc2N1C(=O)Nc3cccc(c3)c4cnco4)c5cccc(c5)C(F)(F)F)C" 4TQ SMILES "OpenEye OEToolkits" 1.9.2 "CC1CN(c2ccc(nc2N1C(=O)Nc3cccc(c3)c4cnco4)c5cccc(c5)C(F)(F)F)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 4TQ "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide" 4TQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-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 4TQ "Create component" 2015-05-22 RCSB 4TQ "Initial release" 2015-07-15 RCSB #