data_VFI
# 
_chem_comp.id                                    VFI 
_chem_comp.name                                  "4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-22 
_chem_comp.pdbx_modified_date                    2024-03-22 
_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                        412.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VFI 
_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        8K14 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
VFI CBE C1  C 0 1 N N N N N N -8.169  -14.720 2.649  4.710  -0.460 2.610  CBE VFI 1  
VFI CAD C2  C 0 1 Y N N N N N -8.449  -13.489 3.453  5.127  -0.505 1.163  CAD VFI 2  
VFI OAC O1  O 0 1 Y N N N N N -7.532  -12.640 3.785  6.336  -0.830 0.684  OAC VFI 3  
VFI NAB N1  N 0 1 Y N N N N N -8.083  -11.588 4.557  6.370  -0.777 -0.523 NAB VFI 4  
VFI CAA C3  C 0 1 Y N N N N N -9.379  -11.933 4.624  5.227  -0.419 -1.027 CAA VFI 5  
VFI CBD C4  C 0 1 N N N N N N -10.281 -11.022 5.384  4.896  -0.247 -2.487 CBD VFI 6  
VFI CAE C5  C 0 1 Y N N N N N -9.649  -13.090 3.971  4.347  -0.228 0.076  CAE VFI 7  
VFI CAF C6  C 0 1 Y N N N N N -10.908 -13.677 3.821  2.920  0.178  0.051  CAF VFI 8  
VFI CAG C7  C 0 1 Y N N N N N -11.765 -13.981 4.905  2.588  1.519  0.097  CAG VFI 9  
VFI CAK C8  C 0 1 Y N N N N N -11.456 -13.950 2.574  1.916  -0.804 -0.026 CAK VFI 10 
VFI OAP O2  O 0 1 N N N N N N -10.625 -13.626 1.499  2.260  -2.118 -0.076 OAP VFI 11 
VFI CAQ C9  C 0 1 N N N N N N -10.964 -14.026 0.222  1.194  -3.066 -0.154 CAQ VFI 12 
VFI CAJ C10 C 0 1 Y N N N N N -12.758 -14.499 2.381  0.599  -0.448 -0.050 CAJ VFI 13 
VFI CAI C11 C 0 1 Y N N N N N -13.609 -14.802 3.469  0.237  0.905  0.001  CAI VFI 14 
VFI CAO C12 C 0 1 Y N N N N N -14.904 -15.394 3.334  -1.115 1.305  -0.023 CAO VFI 15 
VFI CAH C13 C 0 1 Y N N N N N -13.060 -14.533 4.727  1.240  1.904  0.074  CAH VFI 16 
VFI NAL N2  N 0 1 Y N N N N N -13.775 -14.777 5.855  0.899  3.200  0.123  NAL VFI 17 
VFI CAM C14 C 0 1 Y N N N N N -15.043 -15.386 5.679  -0.348 3.596  0.108  CAM VFI 18 
VFI CAN C15 C 0 1 Y N N N N N -15.580 -15.645 4.493  -1.406 2.675  0.032  CAN VFI 19 
VFI NAR N3  N 0 1 Y N N N N N -16.782 -16.185 4.145  -2.756 2.792  -0.006 NAR VFI 20 
VFI CAS C16 C 0 1 Y N N N N N -16.903 -16.231 2.848  -3.294 1.608  -0.078 CAS VFI 21 
VFI CAU C17 C 0 1 N N N N N N -18.119 -16.779 2.079  -4.774 1.331  -0.138 CAU VFI 22 
VFI NAT N4  N 0 1 Y N N N N N -15.733 -15.762 2.308  -2.320 0.657  -0.091 NAT VFI 23 
VFI CAV C18 C 0 1 N N R N N N -15.398 -15.633 0.932  -2.523 -0.792 -0.165 CAV VFI 24 
VFI CBC C19 C 0 1 N N N N N N -14.879 -16.737 0.110  -2.096 -1.297 -1.545 CBC VFI 25 
VFI CAW C20 C 0 1 Y N N N N N -15.265 -14.296 0.404  -3.980 -1.107 0.057  CAW VFI 26 
VFI CAX C21 C 0 1 Y N N N N N -14.524 -14.062 -0.754 -4.849 -1.153 -1.017 CAX VFI 27 
VFI CAY C22 C 0 1 Y N N N N N -14.315 -12.778 -1.220 -6.185 -1.441 -0.813 CAY VFI 28 
VFI CAZ C23 C 0 1 Y N N N N N -14.809 -11.681 -0.540 -6.652 -1.685 0.465  CAZ VFI 29 
VFI CBA C24 C 0 1 Y N N N N N -15.550 -11.889 0.600  -5.783 -1.640 1.539  CBA VFI 30 
VFI CBB C25 C 0 1 Y N N N N N -15.780 -13.163 1.090  -4.446 -1.356 1.335  CBB VFI 31 
VFI H1  H1  H 0 1 N N N N N N -7.097  -14.765 2.407  5.555  -0.737 3.241  H1  VFI 32 
VFI H2  H2  H 0 1 N N N N N N -8.451  -15.610 3.231  4.384  0.549  2.863  H2  VFI 33 
VFI H3  H3  H 0 1 N N N N N N -8.754  -14.691 1.718  3.890  -1.159 2.774  H3  VFI 34 
VFI H4  H4  H 0 1 N N N N N N -9.699  -10.177 5.782  4.531  -1.192 -2.891 H4  VFI 35 
VFI H5  H5  H 0 1 N N N N N N -11.068 -10.643 4.715  4.127  0.516  -2.598 H5  VFI 36 
VFI H6  H6  H 0 1 N N N N N N -10.742 -11.574 6.217  5.792  0.058  -3.029 H6  VFI 37 
VFI H7  H7  H 0 1 N N N N N N -11.419 -13.785 5.909  3.365  2.268  0.152  H7  VFI 38 
VFI H8  H8  H 0 1 N N N N N N -10.196 -13.682 -0.487 0.553  -2.964 0.722  H8  VFI 39 
VFI H9  H9  H 0 1 N N N N N N -11.030 -15.123 0.187  0.609  -2.882 -1.055 H9  VFI 40 
VFI H10 H10 H 0 1 N N N N N N -11.937 -13.591 -0.052 1.606  -4.074 -0.188 H10 VFI 41 
VFI H11 H11 H 0 1 N N N N N N -13.104 -14.689 1.376  -0.165 -1.209 -0.109 H11 VFI 42 
VFI H12 H12 H 0 1 N N N N N N -15.605 -15.655 6.561  -0.568 4.653  0.150  H12 VFI 43 
VFI H13 H13 H 0 1 N N N N N N -18.878 -17.129 2.794  -5.069 1.155  -1.172 H13 VFI 44 
VFI H14 H14 H 0 1 N N N N N N -18.546 -15.982 1.452  -5.003 0.450  0.461  H14 VFI 45 
VFI H15 H15 H 0 1 N N N N N N -17.802 -17.617 1.441  -5.320 2.189  0.255  H15 VFI 46 
VFI H16 H16 H 0 1 N N N N N N -16.434 -15.755 0.583  -1.924 -1.282 0.603  H16 VFI 47 
VFI H17 H17 H 0 1 N N N N N N -15.046 -17.692 0.630  -1.068 -0.993 -1.741 H17 VFI 48 
VFI H18 H18 H 0 1 N N N N N N -15.402 -16.751 -0.858 -2.166 -2.384 -1.571 H18 VFI 49 
VFI H19 H19 H 0 1 N N N N N N -13.801 -16.594 -0.058 -2.752 -0.872 -2.305 H19 VFI 50 
VFI H20 H20 H 0 1 N N N N N N -14.107 -14.898 -1.295 -4.484 -0.963 -2.015 H20 VFI 51 
VFI H21 H21 H 0 1 N N N N N N -13.756 -12.629 -2.132 -6.864 -1.477 -1.652 H21 VFI 52 
VFI H22 H22 H 0 1 N N N N N N -14.617 -10.680 -0.897 -7.696 -1.910 0.625  H22 VFI 53 
VFI H23 H23 H 0 1 N N N N N N -15.962 -11.039 1.125  -6.148 -1.830 2.538  H23 VFI 54 
VFI H24 H24 H 0 1 N N N N N N -16.352 -13.296 1.996  -3.766 -1.325 2.173  H24 VFI 55 
# 
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 
VFI CAY CAX DOUB Y N 1  
VFI CAY CAZ SING Y N 2  
VFI CAX CAW SING Y N 3  
VFI CAZ CBA DOUB Y N 4  
VFI CBC CAV SING N N 5  
VFI CAQ OAP SING N N 6  
VFI CAW CAV SING N N 7  
VFI CAW CBB DOUB Y N 8  
VFI CBA CBB SING Y N 9  
VFI CAV NAT SING N N 10 
VFI OAP CAK SING N N 11 
VFI CAU CAS SING N N 12 
VFI NAT CAS SING Y N 13 
VFI NAT CAO SING Y N 14 
VFI CAJ CAK DOUB Y N 15 
VFI CAJ CAI SING Y N 16 
VFI CAK CAF SING Y N 17 
VFI CBE CAD SING N N 18 
VFI CAS NAR DOUB Y N 19 
VFI CAO CAI DOUB Y N 20 
VFI CAO CAN SING Y N 21 
VFI CAD OAC SING Y N 22 
VFI CAD CAE DOUB Y N 23 
VFI CAI CAH SING Y N 24 
VFI OAC NAB SING Y N 25 
VFI CAF CAE SING N N 26 
VFI CAF CAG DOUB Y N 27 
VFI CAE CAA SING Y N 28 
VFI NAR CAN SING Y N 29 
VFI CAN CAM DOUB Y N 30 
VFI NAB CAA DOUB Y N 31 
VFI CAA CBD SING N N 32 
VFI CAH CAG SING Y N 33 
VFI CAH NAL DOUB Y N 34 
VFI CAM NAL SING Y N 35 
VFI CBE H1  SING N N 36 
VFI CBE H2  SING N N 37 
VFI CBE H3  SING N N 38 
VFI CBD H4  SING N N 39 
VFI CBD H5  SING N N 40 
VFI CBD H6  SING N N 41 
VFI CAG H7  SING N N 42 
VFI CAQ H8  SING N N 43 
VFI CAQ H9  SING N N 44 
VFI CAQ H10 SING N N 45 
VFI CAJ H11 SING N N 46 
VFI CAM H12 SING N N 47 
VFI CAU H13 SING N N 48 
VFI CAU H14 SING N N 49 
VFI CAU H15 SING N N 50 
VFI CAV H16 SING N N 51 
VFI CBC H17 SING N N 52 
VFI CBC H18 SING N N 53 
VFI CBC H19 SING N N 54 
VFI CAX H20 SING N N 55 
VFI CAY H21 SING N N 56 
VFI CAZ H22 SING N N 57 
VFI CBA H23 SING N N 58 
VFI CBB H24 SING N N 59 
# 
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 
VFI InChI            InChI                1.06  "InChI=1S/C25H24N4O2/c1-14-24(16(3)31-28-14)20-11-21-19(12-23(20)30-5)25-22(13-26-21)27-17(4)29(25)15(2)18-9-7-6-8-10-18/h6-13,15H,1-5H3/t15-/m1/s1" 
VFI InChIKey         InChI                1.06  LJVBCQJBIHMYGJ-OAHLLOKOSA-N                                                                                                                          
VFI SMILES_CANONICAL CACTVS               3.385 "COc1cc2c(cc1c3c(C)onc3C)ncc4nc(C)n([C@H](C)c5ccccc5)c24"                                                                                            
VFI SMILES           CACTVS               3.385 "COc1cc2c(cc1c3c(C)onc3C)ncc4nc(C)n([CH](C)c5ccccc5)c24"                                                                                             
VFI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)nc(n4C(C)c5ccccc5)C"                                                                                              
VFI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)nc(n4C(C)c5ccccc5)C"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           VFI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VFI "Create component" 2023-07-22 PDBJ 
VFI "Initial release"  2024-03-27 RCSB 
# 
