data_37F
# 
_chem_comp.id                                    37F 
_chem_comp.name                                  "N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H24 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                     2014-06-30 
_chem_comp.pdbx_modified_date                    2014-07-25 
_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                        507.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     37F 
_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        4QQE 
_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 
37F FAD FAD F 0 1 N N N -7.835  25.496 2.721  1.819  -5.218 0.359  FAD 37F 1  
37F CBK CBK C 0 1 N N N -7.789  26.251 1.634  1.539  -3.850 0.272  CBK 37F 2  
37F FAE FAE F 0 1 N N N -8.491  25.658 0.706  0.662  -3.620 -0.793 FAE 37F 3  
37F FAF FAF F 0 1 N N N -6.540  26.334 1.233  0.948  -3.418 1.465  FAF 37F 4  
37F CBE CBE C 0 1 N N N -8.308  27.534 1.936  2.819  -3.089 0.042  CBE 37F 5  
37F CAP CAP C 0 1 N N N -7.434  28.649 1.979  4.006  -3.747 -0.051 CAP 37F 6  
37F CBF CBF C 0 1 N N N -7.918  29.930 2.270  5.189  -3.015 -0.266 CBF 37F 7  
37F OAC OAC O 0 1 N N N -7.192  30.932 2.287  6.255  -3.601 -0.350 OAC 37F 8  
37F NAX NAX N 0 1 N N N -9.281  30.092 2.518  5.152  -1.675 -0.380 NAX 37F 9  
37F CAN CAN C 0 1 N N N -10.108 29.049 2.497  3.990  -1.002 -0.292 CAN 37F 10 
37F CBC CBC C 0 1 N N N -9.696  27.745 2.193  2.804  -1.679 -0.087 CBC 37F 11 
37F CAY CAY C 0 1 N N N -10.717 26.742 2.233  1.532  -0.938 0.004  CAY 37F 12 
37F OAB OAB O 0 1 N N N -10.521 25.684 2.806  0.514  -1.516 0.334  OAB 37F 13 
37F NAW NAW N 0 1 N N N -11.853 27.030 1.577  1.498  0.379  -0.280 NAW 37F 14 
37F CBB CBB C 0 1 Y N N -13.027 26.347 1.697  0.294  1.088  -0.172 CBB 37F 15 
37F CAO CAO C 0 1 Y N N -13.670 26.430 2.938  -0.912 0.410  -0.186 CAO 37F 16 
37F CBD CBD C 0 1 Y N N -13.677 25.753 0.600  0.311  2.478  -0.043 CBD 37F 17 
37F NBJ NBJ N 0 1 N N N -13.151 25.563 -0.629 1.529  3.163  -0.023 NBJ 37F 18 
37F CAT CAT C 0 1 N N N -11.849 24.872 -0.662 1.610  4.125  -1.131 CAT 37F 19 
37F CAR CAR C 0 1 N N N -11.154 25.024 -1.977 2.986  4.795  -1.121 CAR 37F 20 
37F NBI NBI N 0 1 N N N -11.939 24.654 -3.117 3.193  5.465  0.171  NBI 37F 21 
37F CAA CAA C 0 1 N N N -11.276 24.880 -4.408 4.473  6.185  0.192  CAA 37F 22 
37F CAS CAS C 0 1 N N N -13.089 25.595 -3.168 3.111  4.503  1.279  CAS 37F 23 
37F CAU CAU C 0 1 N N N -13.951 25.472 -1.880 1.735  3.833  1.269  CAU 37F 24 
37F CAJ CAJ C 0 1 Y N N -14.918 25.151 0.870  -0.882 3.180  0.064  CAJ 37F 25 
37F CAI CAI C 0 1 Y N N -15.523 25.222 2.128  -2.086 2.507  0.045  CAI 37F 26 
37F CAZ CAZ C 0 1 Y N N -14.919 25.858 3.209  -2.108 1.118  -0.078 CAZ 37F 27 
37F CBA CBA C 0 1 Y N N -15.525 25.933 4.516  -3.403 0.395  -0.092 CBA 37F 28 
37F CAQ CAQ C 0 1 Y N N -16.759 25.325 4.847  -4.595 1.096  0.015  CAQ 37F 29 
37F CBG CBG C 0 1 Y N N -17.281 25.440 6.160  -5.795 0.363  -0.004 CBG 37F 30 
37F CAK CAK C 0 1 Y N N -18.485 24.835 6.504  -7.042 1.002  0.101  CAK 37F 31 
37F CAG CAG C 0 1 Y N N -19.007 24.941 7.802  -8.183 0.260  0.079  CAG 37F 32 
37F CAH CAH C 0 1 Y N N -18.327 25.668 8.784  -8.131 -1.127 -0.046 CAH 37F 33 
37F CAL CAL C 0 1 Y N N -17.121 26.274 8.444  -6.940 -1.779 -0.150 CAL 37F 34 
37F CBH CBH C 0 1 Y N N -16.602 26.155 7.150  -5.740 -1.048 -0.131 CBH 37F 35 
37F NAV NAV N 0 1 Y N N -15.431 26.753 6.855  -4.558 -1.668 -0.230 NAV 37F 36 
37F CAM CAM C 0 1 Y N N -14.881 26.638 5.563  -3.431 -1.003 -0.221 CAM 37F 37 
37F H1  H1  H 0 1 N N N -6.381  28.509 1.785  4.040  -4.822 0.040  H1  37F 38 
37F H2  H2  H 0 1 N N N -11.150 29.217 2.726  3.984  0.073  -0.386 H2  37F 39 
37F H4  H4  H 0 1 N N N -11.836 27.809 0.950  2.306  0.836  -0.559 H4  37F 40 
37F H5  H5  H 0 1 N N N -13.173 26.967 3.733  -0.928 -0.666 -0.282 H5  37F 41 
37F H6  H6  H 0 1 N N N -12.013 23.801 -0.471 1.467  3.603  -2.077 H6  37F 42 
37F H7  H7  H 0 1 N N N -11.207 25.291 0.127  0.836  4.883  -1.012 H7  37F 43 
37F H8  H8  H 0 1 N N N -10.253 24.394 -1.963 3.759  4.041  -1.267 H8  37F 44 
37F H9  H9  H 0 1 N N N -10.862 26.079 -2.090 3.039  5.530  -1.924 H9  37F 45 
37F H11 H11 H 0 1 N N N -10.394 24.227 -4.487 4.480  6.937  -0.597 H11 37F 46 
37F H12 H12 H 0 1 N N N -11.976 24.651 -5.225 4.600  6.672  1.159  H12 37F 47 
37F H13 H13 H 0 1 N N N -10.961 25.932 -4.479 5.289  5.481  0.029  H13 37F 48 
37F H14 H14 H 0 1 N N N -12.711 26.624 -3.254 3.885  3.745  1.160  H14 37F 49 
37F H15 H15 H 0 1 N N N -13.711 25.359 -4.044 3.254  5.025  2.225  H15 37F 50 
37F H16 H16 H 0 1 N N N -14.695 26.282 -1.879 0.962  4.587  1.415  H16 37F 51 
37F H17 H17 H 0 1 N N N -14.466 24.500 -1.896 1.683  3.098  2.072  H17 37F 52 
37F H18 H18 H 0 1 N N N -15.421 24.615 0.079  -0.867 4.255  0.163  H18 37F 53 
37F H19 H19 H 0 1 N N N -16.493 24.768 2.266  -3.012 3.056  0.128  H19 37F 54 
37F H20 H20 H 0 1 N N N -17.305 24.772 4.097  -4.602 2.171  0.111  H20 37F 55 
37F H21 H21 H 0 1 N N N -19.028 24.273 5.758  -7.094 2.076  0.198  H21 37F 56 
37F H22 H22 H 0 1 N N N -19.942 24.457 8.045  -9.141 0.752  0.160  H22 37F 57 
37F H23 H23 H 0 1 N N N -18.728 25.757 9.783  -9.050 -1.694 -0.060 H23 37F 58 
37F H24 H24 H 0 1 N N N -16.580 26.842 9.187  -6.918 -2.854 -0.245 H24 37F 59 
37F H25 H25 H 0 1 N N N -13.929 27.107 5.362  -2.500 -1.543 -0.310 H25 37F 60 
37F H26 H26 H 0 1 N N N -9.642  31.004 2.714  5.977  -1.186 -0.529 H26 37F 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 
37F CAA NBI SING N N 1  
37F CAS NBI SING N N 2  
37F CAS CAU SING N N 3  
37F NBI CAR SING N N 4  
37F CAR CAT SING N N 5  
37F CAU NBJ SING N N 6  
37F CAT NBJ SING N N 7  
37F NBJ CBD SING N N 8  
37F CBD CAJ DOUB Y N 9  
37F CBD CBB SING Y N 10 
37F FAE CBK SING N N 11 
37F CAJ CAI SING Y N 12 
37F FAF CBK SING N N 13 
37F NAW CBB SING N N 14 
37F NAW CAY SING N N 15 
37F CBK CBE SING N N 16 
37F CBK FAD SING N N 17 
37F CBB CAO DOUB Y N 18 
37F CBE CAP DOUB N N 19 
37F CBE CBC SING N N 20 
37F CAP CBF SING N N 21 
37F CAI CAZ DOUB Y N 22 
37F CBC CAY SING N N 23 
37F CBC CAN DOUB N N 24 
37F CAY OAB DOUB N N 25 
37F CBF OAC DOUB N N 26 
37F CBF NAX SING N N 27 
37F CAN NAX SING N N 28 
37F CAO CAZ SING Y N 29 
37F CAZ CBA SING N N 30 
37F CBA CAQ DOUB Y N 31 
37F CBA CAM SING Y N 32 
37F CAQ CBG SING Y N 33 
37F CAM NAV DOUB Y N 34 
37F CBG CAK DOUB Y N 35 
37F CBG CBH SING Y N 36 
37F CAK CAG SING Y N 37 
37F NAV CBH SING Y N 38 
37F CBH CAL DOUB Y N 39 
37F CAG CAH DOUB Y N 40 
37F CAL CAH SING Y N 41 
37F CAP H1  SING N N 42 
37F CAN H2  SING N N 43 
37F NAW H4  SING N N 44 
37F CAO H5  SING N N 45 
37F CAT H6  SING N N 46 
37F CAT H7  SING N N 47 
37F CAR H8  SING N N 48 
37F CAR H9  SING N N 49 
37F CAA H11 SING N N 50 
37F CAA H12 SING N N 51 
37F CAA H13 SING N N 52 
37F CAS H14 SING N N 53 
37F CAS H15 SING N N 54 
37F CAU H16 SING N N 55 
37F CAU H17 SING N N 56 
37F CAJ H18 SING N N 57 
37F CAI H19 SING N N 58 
37F CAQ H20 SING N N 59 
37F CAK H21 SING N N 60 
37F CAG H22 SING N N 61 
37F CAH H23 SING N N 62 
37F CAL H24 SING N N 63 
37F CAM H25 SING N N 64 
37F NAX H26 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 
37F SMILES           ACDLabs              12.01 "FC(F)(F)C1=CC(=O)NC=C1C(=O)Nc5c(N2CCN(C)CC2)ccc(c3cc4ccccc4nc3)c5"                                                                                                                     
37F InChI            InChI                1.03  "InChI=1S/C27H24F3N5O2/c1-34-8-10-35(11-9-34)24-7-6-17(19-12-18-4-2-3-5-22(18)31-15-19)13-23(24)33-26(37)20-16-32-25(36)14-21(20)27(28,29)30/h2-7,12-16H,8-11H2,1H3,(H,32,36)(H,33,37)" 
37F InChIKey         InChI                1.03  BHSUCGLRVZHATB-UHFFFAOYSA-N                                                                                                                                                             
37F SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cnc5ccccc5c4"                                                                                                                       
37F SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cnc5ccccc5c4"                                                                                                                       
37F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc5ccccc5nc4"                                                                                                                       
37F SMILES           "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc5ccccc5nc4"                                                                                                                       
# 
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 
37F "SYSTEMATIC NAME" ACDLabs              12.01 "N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide"  
37F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-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 
37F "Create component"   2014-06-30 RCSB 
37F "Other modification" 2014-06-30 RCSB 
37F "Initial release"    2014-07-30 RCSB 
# 
