data_GAW
# 
_chem_comp.id                                    GAW 
_chem_comp.name                                  "2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H32 F6 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2019-01-11 
_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                        578.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GAW 
_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        6HLP 
_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 
GAW C10 C1  C 0 1 Y N N 6.114  -4.569 25.768 3.984  0.234  0.393  C10 GAW 1  
GAW C13 C2  C 0 1 Y N N 4.922  -2.813 27.801 1.716  -1.045 1.221  C13 GAW 2  
GAW C15 C3  C 0 1 N N N 2.872  -2.050 29.121 0.597  -3.070 2.117  C15 GAW 3  
GAW C20 C4  C 0 1 N N N 3.266  1.423  29.029 0.313  0.508  -0.028 C20 GAW 4  
GAW C21 C5  C 0 1 Y N N 3.702  0.285  31.294 -2.088 0.616  0.582  C21 GAW 5  
GAW C22 C6  C 0 1 Y N N 4.376  -0.513 32.224 -2.948 -0.452 0.410  C22 GAW 6  
GAW C24 C7  C 0 1 Y N N 2.556  -0.474 33.829 -4.644 1.040  -0.384 C24 GAW 7  
GAW C26 C8  C 0 1 Y N N 2.413  0.691  31.691 -2.506 1.897  0.270  C26 GAW 8  
GAW C01 C9  C 0 1 N N N 8.414  -2.890 29.501 3.630  -4.078 0.216  C01 GAW 9  
GAW C02 C10 C 0 1 Y N N 7.375  -3.642 30.285 2.415  -3.880 -0.654 C02 GAW 10 
GAW C03 C11 C 0 1 Y N N 7.631  -3.897 31.654 1.900  -4.938 -1.374 C03 GAW 11 
GAW C04 C12 C 0 1 Y N N 6.728  -4.585 32.460 0.785  -4.757 -2.173 C04 GAW 12 
GAW C05 C13 C 0 1 Y N N 5.541  -5.034 31.896 0.180  -3.516 -2.255 C05 GAW 13 
GAW C06 C14 C 0 1 Y N N 5.285  -4.782 30.538 0.686  -2.450 -1.538 C06 GAW 14 
GAW C07 C15 C 0 1 Y N N 6.161  -4.090 29.686 1.806  -2.628 -0.728 C07 GAW 15 
GAW C08 C16 C 0 1 Y N N 5.823  -3.859 28.218 2.351  -1.488 0.049  C08 GAW 16 
GAW C09 C17 C 0 1 Y N N 6.376  -4.700 27.190 3.508  -0.828 -0.364 C09 GAW 17 
GAW C12 C18 C 0 1 Y N N 4.726  -2.750 26.381 2.257  0.023  1.916  C12 GAW 18 
GAW C16 C19 C 0 1 N N N 4.896  -0.544 29.035 -0.611 -0.992 1.716  C16 GAW 19 
GAW C18 C20 C 0 1 N N N 4.331  0.703  29.911 -0.697 0.387  1.114  C18 GAW 20 
GAW C19 C21 C 0 1 N N N 5.530  1.615  30.185 -0.382 1.432  2.186  C19 GAW 21 
GAW C23 C22 C 0 1 Y N N 3.835  -0.884 33.456 -4.226 -0.241 -0.073 C23 GAW 22 
GAW C25 C23 C 0 1 Y N N 1.850  0.326  32.926 -3.783 2.108  -0.213 C25 GAW 23 
GAW C27 C24 C 0 1 N N N 0.395  0.808  33.332 -4.239 3.504  -0.553 C27 GAW 24 
GAW C31 C25 C 0 1 N N N 4.664  -1.783 34.458 -5.163 -1.406 -0.261 C31 GAW 25 
GAW C36 C26 C 0 1 N N N 7.138  -6.876 24.955 5.010  1.406  -1.379 C36 GAW 26 
GAW C37 C27 C 0 1 N N N 6.051  -7.929 24.689 6.327  2.057  -1.807 C37 GAW 27 
GAW C39 C28 C 0 1 N N N 6.208  -6.760 22.474 6.791  2.637  0.497  C39 GAW 28 
GAW C40 C29 C 0 1 N N N 6.268  -5.416 23.251 5.473  1.985  0.925  C40 GAW 29 
GAW C41 C30 C 0 1 N N N 4.111  -7.505 23.365 5.661  4.220  -0.946 C41 GAW 30 
GAW F28 F1  F 0 1 N N N 0.389  2.103  33.597 -3.940 3.780  -1.891 F28 GAW 31 
GAW F29 F2  F 0 1 N N N -0.057 0.210  34.386 -5.620 3.605  -0.354 F29 GAW 32 
GAW F30 F3  F 0 1 N N N -0.496 0.602  32.392 -3.581 4.423  0.271  F30 GAW 33 
GAW F32 F4  F 0 1 N N N 4.041  -2.887 34.728 -5.893 -1.611 0.914  F32 GAW 34 
GAW F33 F5  F 0 1 N N N 5.845  -2.150 33.984 -6.041 -1.132 -1.315 F33 GAW 35 
GAW F34 F6  F 0 1 N N N 4.941  -1.182 35.570 -4.423 -2.556 -0.557 F34 GAW 36 
GAW N11 N1  N 0 1 Y N N 5.265  -3.553 25.438 3.355  0.622  1.492  N11 GAW 37 
GAW N14 N2  N 0 1 N N N 4.241  -1.803 28.666 0.551  -1.673 1.679  N14 GAW 38 
GAW N35 N3  N 0 1 N N N 6.712  -5.452 24.709 5.141  0.898  -0.006 N35 GAW 39 
GAW N38 N4  N 0 1 N N N 5.561  -7.859 23.278 6.659  3.145  -0.876 N38 GAW 40 
GAW O17 O1  O 0 1 N N N 6.030  -0.381 28.625 -1.589 -1.490 2.235  O17 GAW 41 
GAW H1  H1  H 0 1 N N N 2.534  -1.208 29.743 0.727  -3.108 3.198  H1  GAW 42 
GAW H2  H2  H 0 1 N N N 2.209  -2.152 28.249 -0.335 -3.566 1.846  H2  GAW 43 
GAW H3  H3  H 0 1 N N N 2.844  -2.977 29.713 1.432  -3.576 1.633  H3  GAW 44 
GAW H4  H4  H 0 1 N N N 2.851  2.280  29.580 0.511  -0.480 -0.445 H4  GAW 45 
GAW H5  H5  H 0 1 N N N 3.738  1.778  28.101 -0.093 1.155  -0.805 H5  GAW 46 
GAW H6  H6  H 0 1 N N N 2.457  0.719  28.783 1.242  0.934  0.351  H6  GAW 47 
GAW H7  H7  H 0 1 N N N 5.368  -0.861 31.976 -2.621 -1.453 0.653  H7  GAW 48 
GAW H8  H8  H 0 1 N N N 2.128  -0.763 34.777 -5.642 1.205  -0.762 H8  GAW 49 
GAW H9  H9  H 0 1 N N N 1.834  1.308  31.019 -1.834 2.732  0.404  H9  GAW 50 
GAW H10 H10 H 0 1 N N N 8.211  -1.811 29.563 4.524  -3.793 -0.338 H10 GAW 51 
GAW H11 H11 H 0 1 N N N 9.410  -3.100 29.917 3.543  -3.459 1.109  H11 GAW 52 
GAW H12 H12 H 0 1 N N N 8.382  -3.209 28.449 3.701  -5.126 0.507  H12 GAW 53 
GAW H13 H13 H 0 1 N N N 8.556  -3.547 32.087 2.368  -5.910 -1.314 H13 GAW 54 
GAW H14 H14 H 0 1 N N N 6.946  -4.766 33.502 0.386  -5.588 -2.736 H14 GAW 55 
GAW H15 H15 H 0 1 N N N 4.822  -5.572 32.496 -0.690 -3.380 -2.880 H15 GAW 56 
GAW H16 H16 H 0 1 N N N 4.356  -5.143 30.123 0.213  -1.482 -1.603 H16 GAW 57 
GAW H17 H17 H 0 1 N N N 7.040  -5.493 27.501 4.026  -1.139 -1.259 H17 GAW 58 
GAW H18 H18 H 0 1 N N N 4.071  -1.969 26.024 1.776  0.371  2.818  H18 GAW 59 
GAW H19 H19 H 0 1 N N N 6.263  1.081  30.808 -0.536 2.430  1.777  H19 GAW 60 
GAW H20 H20 H 0 1 N N N 5.999  1.901  29.232 -1.042 1.285  3.042  H20 GAW 61 
GAW H21 H21 H 0 1 N N N 5.190  2.519  30.712 0.655  1.325  2.504  H21 GAW 62 
GAW H22 H22 H 0 1 N N N 7.449  -6.963 26.007 4.210  2.145  -1.418 H22 GAW 63 
GAW H23 H23 H 0 1 N N N 7.994  -7.095 24.300 4.777  0.581  -2.051 H23 GAW 64 
GAW H24 H24 H 0 1 N N N 5.206  -7.752 25.371 7.123  1.312  -1.794 H24 GAW 65 
GAW H25 H25 H 0 1 N N N 6.468  -8.930 24.874 6.223  2.460  -2.815 H25 GAW 66 
GAW H26 H26 H 0 1 N N N 5.629  -6.609 21.551 7.024  3.462  1.169  H26 GAW 67 
GAW H27 H27 H 0 1 N N N 7.233  -7.066 22.218 7.591  1.898  0.536  H27 GAW 68 
GAW H28 H28 H 0 1 N N N 6.966  -4.758 22.713 5.577  1.582  1.933  H28 GAW 69 
GAW H29 H29 H 0 1 N N N 5.259  -4.979 23.227 4.677  2.730  0.912  H29 GAW 70 
GAW H30 H30 H 0 1 N N N 3.579  -8.274 23.944 5.966  5.041  -0.298 H30 GAW 71 
GAW H31 H31 H 0 1 N N N 4.001  -6.530 23.863 5.584  4.578  -1.973 H31 GAW 72 
GAW H32 H32 H 0 1 N N N 3.686  -7.450 22.352 4.693  3.840  -0.620 H32 GAW 73 
# 
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 
GAW C39 C40 SING N N 1  
GAW C39 N38 SING N N 2  
GAW C40 N35 SING N N 3  
GAW N38 C41 SING N N 4  
GAW N38 C37 SING N N 5  
GAW C37 C36 SING N N 6  
GAW N35 C36 SING N N 7  
GAW N35 C10 SING N N 8  
GAW N11 C10 DOUB Y N 9  
GAW N11 C12 SING Y N 10 
GAW C10 C09 SING Y N 11 
GAW C12 C13 DOUB Y N 12 
GAW C09 C08 DOUB Y N 13 
GAW C13 C08 SING Y N 14 
GAW C13 N14 SING N N 15 
GAW C08 C07 SING N N 16 
GAW O17 C16 DOUB N N 17 
GAW N14 C16 SING N N 18 
GAW N14 C15 SING N N 19 
GAW C20 C18 SING N N 20 
GAW C16 C18 SING N N 21 
GAW C01 C02 SING N N 22 
GAW C07 C02 DOUB Y N 23 
GAW C07 C06 SING Y N 24 
GAW C18 C19 SING N N 25 
GAW C18 C21 SING N N 26 
GAW C02 C03 SING Y N 27 
GAW C06 C05 DOUB Y N 28 
GAW C21 C26 DOUB Y N 29 
GAW C21 C22 SING Y N 30 
GAW C03 C04 DOUB Y N 31 
GAW C26 C25 SING Y N 32 
GAW C05 C04 SING Y N 33 
GAW C22 C23 DOUB Y N 34 
GAW F30 C27 SING N N 35 
GAW C25 C27 SING N N 36 
GAW C25 C24 DOUB Y N 37 
GAW C27 F28 SING N N 38 
GAW C27 F29 SING N N 39 
GAW C23 C24 SING Y N 40 
GAW C23 C31 SING N N 41 
GAW F33 C31 SING N N 42 
GAW C31 F32 SING N N 43 
GAW C31 F34 SING N N 44 
GAW C15 H1  SING N N 45 
GAW C15 H2  SING N N 46 
GAW C15 H3  SING N N 47 
GAW C20 H4  SING N N 48 
GAW C20 H5  SING N N 49 
GAW C20 H6  SING N N 50 
GAW C22 H7  SING N N 51 
GAW C24 H8  SING N N 52 
GAW C26 H9  SING N N 53 
GAW C01 H10 SING N N 54 
GAW C01 H11 SING N N 55 
GAW C01 H12 SING N N 56 
GAW C03 H13 SING N N 57 
GAW C04 H14 SING N N 58 
GAW C05 H15 SING N N 59 
GAW C06 H16 SING N N 60 
GAW C09 H17 SING N N 61 
GAW C12 H18 SING N N 62 
GAW C19 H19 SING N N 63 
GAW C19 H20 SING N N 64 
GAW C19 H21 SING N N 65 
GAW C36 H22 SING N N 66 
GAW C36 H23 SING N N 67 
GAW C37 H24 SING N N 68 
GAW C37 H25 SING N N 69 
GAW C39 H26 SING N N 70 
GAW C39 H27 SING N N 71 
GAW C40 H28 SING N N 72 
GAW C40 H29 SING N N 73 
GAW C41 H30 SING N N 74 
GAW C41 H31 SING N N 75 
GAW C41 H32 SING N N 76 
# 
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 
GAW InChI            InChI                1.03  "InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3" 
GAW InChIKey         InChI                1.03  WAXQNWCZJDTGBU-UHFFFAOYSA-N                                                                                                                                                     
GAW SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2cc(c(cn2)N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C"                                                                                                  
GAW SMILES           CACTVS               3.385 "CN1CCN(CC1)c2cc(c(cn2)N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C"                                                                                                  
GAW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C"                                                                                                    
GAW SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)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 
GAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GAW "Create component" 2018-09-11 RCSB 
GAW "Initial release"  2019-01-16 RCSB 
# 
