data_VM9
# 
_chem_comp.id                                    VM9 
_chem_comp.name                                  "(6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 Cl F5 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-13 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        624.048 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VM9 
_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        8TXE 
_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.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 
VM9 C14  C1  C  0 1 Y N N N N N -2.448 22.617 -5.356 1.733  2.404  -0.031 C14  VM9 1  
VM9 C3   C2  C  0 1 Y N N N N N -6.892 26.844 -7.202 6.260  -2.023 -0.888 C3   VM9 2  
VM9 C15  C3  C  0 1 Y N N N N N -1.826 23.172 -4.214 0.467  1.808  -0.100 C15  VM9 3  
VM9 C12  C4  C  0 1 Y N N N N N -4.208 24.274 -5.259 2.754  0.260  -0.408 C12  VM9 4  
VM9 C2   C5  C  0 1 Y N N N N N -7.429 26.033 -6.208 5.510  -2.200 0.262  C2   VM9 5  
VM9 C7   C6  C  0 1 Y N N N N N -6.606 25.121 -5.529 4.355  -1.450 0.423  C7   VM9 6  
VM9 C20  C7  C  0 1 Y N N N N N -2.443 24.256 -3.557 0.353  0.414  -0.327 C20  VM9 7  
VM9 C21  C8  C  0 1 Y N N N N N -3.600 24.788 -4.116 1.515  -0.356 -0.481 C21  VM9 8  
VM9 C13  C9  C  0 1 Y N N N N N -3.618 23.177 -5.863 2.851  1.643  -0.189 C13  VM9 9  
VM9 C6   C10 C  0 1 Y N N N N N -5.269 25.068 -5.881 3.987  -0.547 -0.570 C6   VM9 10 
VM9 C16  C11 C  0 1 Y N N N N N -0.609 22.750 -3.654 -0.723 2.561  0.053  C16  VM9 11 
VM9 C4   C12 C  0 1 Y N N N N N -5.550 26.715 -7.518 5.840  -1.099 -1.840 C4   VM9 12 
VM9 C18  C13 C  0 1 Y N N N N N -0.768 24.334 -1.995 -1.944 0.616  -0.239 C18  VM9 13 
VM9 C27  C14 C  0 1 N N N N N N 3.590  25.616 0.853  -5.357 -2.242 -2.864 C27  VM9 14 
VM9 C37  C15 C  0 1 N N N N N N 0.017  19.403 -2.488 -3.004 2.617  0.899  C37  VM9 15 
VM9 C38  C16 C  0 1 N N N N N N 1.231  20.186 -1.969 -3.040 2.868  -0.624 C38  VM9 16 
VM9 C26  C17 C  0 1 N N N N N N 2.535  24.758 1.531  -5.406 -1.182 -1.733 C26  VM9 17 
VM9 C33  C18 C  0 1 N N N N N N 0.046  25.386 1.868  -5.351 -1.579 0.750  C33  VM9 18 
VM9 C35  C19 C  0 1 N N N N N N -0.382 20.483 -4.735 -1.263 4.261  1.579  C35  VM9 19 
VM9 C40  C20 C  0 1 N N N N N N 1.654  21.760 -3.934 -1.320 4.658  -0.820 C40  VM9 20 
VM9 C28  C21 C  0 1 N N N N N N 2.943  26.985 0.780  -5.478 -3.561 -2.062 C28  VM9 21 
VM9 C30  C22 C  0 1 N N N N N N 0.458  27.590 0.992  -5.426 -3.943 0.322  C30  VM9 22 
VM9 C36  C23 C  0 1 N N S N N N 0.226  19.276 -3.994 -2.780 4.015  1.523  C36  VM9 23 
VM9 C39  C24 C  0 1 N N R N N N 2.094  20.479 -3.194 -2.835 4.394  -0.775 C39  VM9 24 
VM9 C31  C25 C  0 1 N N R N N N -0.003 26.856 2.230  -5.262 -2.940 1.490  C31  VM9 25 
VM9 C25  C26 C  0 1 N N S N N N 1.229  25.247 0.895  -4.638 -1.867 -0.586 C25  VM9 26 
VM9 C1   C27 C  0 1 N N N N N N -8.883 26.198 -5.886 5.939  -3.188 1.316  C1   VM9 27 
VM9 C24  C28 C  0 1 N N N N N N 0.878  24.379 -0.284 -3.187 -1.384 -0.540 C24  VM9 28 
VM9 C8   C29 C  0 1 N N N N N N -7.145 24.230 -4.468 3.508  -1.611 1.659  C8   VM9 29 
VM9 N19  N1  N  0 1 Y N N N N N -1.931 24.834 -2.453 -0.871 -0.132 -0.388 N19  VM9 30 
VM9 N5   N2  N  0 1 Y N N N N N -4.747 25.846 -6.866 4.730  -0.402 -1.661 N5   VM9 31 
VM9 N17  N3  N  0 1 Y N N N N N -0.075 23.342 -2.569 -1.883 1.926  -0.024 N17  VM9 32 
VM9 N34  N4  N  0 1 N N N N N N 0.206  21.726 -4.224 -0.675 3.921  0.276  N34  VM9 33 
VM9 N43  N5  N  0 1 N N N N N N -5.010 27.500 -8.544 6.588  -0.915 -2.997 N43  VM9 34 
VM9 N41  N6  N  0 1 N N N N N N 1.728  19.328 -4.097 -3.335 4.954  0.510  N41  VM9 35 
VM9 N29  N7  N  0 1 N N N N N N 1.512  26.681 0.382  -4.713 -3.326 -0.818 N29  VM9 36 
VM9 O23  O1  O  0 1 N N N N N N -0.289 24.979 -0.871 -3.161 0.026  -0.308 O23  VM9 37 
VM9 F22  F1  F  0 1 N N N N N N -4.192 25.809 -3.467 1.426  -1.688 -0.693 F22  VM9 38 
VM9 F32  F2  F  0 1 N N N N N N 0.906  27.064 3.236  -6.302 -3.076 2.416  F32  VM9 39 
VM9 F9   F3  F  0 1 N N N N N N -8.302 23.648 -4.867 2.684  -2.733 1.516  F9   VM9 40 
VM9 F10  F4  F  0 1 N N N N N N -6.321 23.184 -4.174 4.337  -1.780 2.773  F10  VM9 41 
VM9 F11  F5  F  0 1 N N N N N N -7.381 24.881 -3.314 2.718  -0.470 1.834  F11  VM9 42 
VM9 CL42 CL1 CL 0 0 N N N N N N -4.359 22.544 -7.267 4.416  2.391  -0.102 CL42 VM9 43 
VM9 H1   H1  H  0 1 N N N N N N -2.013 21.754 -5.838 1.821  3.467  0.142  H1   VM9 44 
VM9 H2   H2  H  0 1 N N N N N N -7.511 27.562 -7.719 7.164  -2.593 -1.043 H2   VM9 45 
VM9 H3   H3  H  0 1 N N N N N N 3.818  25.235 -0.153 -6.198 -2.123 -3.547 H3   VM9 46 
VM9 H4   H4  H  0 1 N N N N N N 4.513  25.649 1.451  -4.410 -2.197 -3.402 H4   VM9 47 
VM9 H5   H5  H  0 1 N N N N N N -0.913 19.950 -2.274 -3.952 2.198  1.237  H5   VM9 48 
VM9 H6   H6  H  0 1 N N N N N N -0.027 18.408 -2.021 -2.182 1.949  1.154  H6   VM9 49 
VM9 H7   H7  H  0 1 N N N N N N 1.793  19.583 -1.241 -2.234 2.326  -1.117 H7   VM9 50 
VM9 H8   H8  H  0 1 N N N N N N 0.907  21.125 -1.496 -4.005 2.571  -1.035 H8   VM9 51 
VM9 H9   H9  H  0 1 N N N N N N 2.700  23.691 1.323  -4.902 -0.265 -2.041 H9   VM9 52 
VM9 H10  H10 H  0 1 N N N N N N 2.531  24.923 2.619  -6.436 -0.975 -1.441 H10  VM9 53 
VM9 H11  H11 H  0 1 N N N N N N -0.891 25.077 1.382  -6.391 -1.300 0.579  H11  VM9 54 
VM9 H12  H12 H  0 1 N N N N N N 0.212  24.773 2.766  -4.831 -0.801 1.308  H12  VM9 55 
VM9 H13  H13 H  0 1 N N N N N N -1.470 20.500 -4.574 -1.072 5.311  1.802  H13  VM9 56 
VM9 H14  H14 H  0 1 N N N N N N -0.172 20.395 -5.811 -0.821 3.636  2.354  H14  VM9 57 
VM9 H15  H15 H  0 1 N N N N N N 2.210  21.839 -4.880 -0.918 4.318  -1.774 H15  VM9 58 
VM9 H16  H16 H  0 1 N N N N N N 1.875  22.634 -3.304 -1.132 5.725  -0.704 H16  VM9 59 
VM9 H17  H17 H  0 1 N N N N N N 3.436  27.613 0.023  -6.522 -3.769 -1.831 H17  VM9 60 
VM9 H18  H18 H  0 1 N N N N N N 2.980  27.490 1.757  -5.043 -4.387 -2.625 H18  VM9 61 
VM9 H19  H19 H  0 1 N N N N N N 0.892  28.565 1.257  -4.972 -4.900 0.579  H19  VM9 62 
VM9 H20  H20 H  0 1 N N N N N N -0.379 27.739 0.294  -6.481 -4.077 0.083  H20  VM9 63 
VM9 H21  H21 H  0 1 N N N N N N -0.177 18.327 -4.378 -3.252 4.114  2.500  H21  VM9 64 
VM9 H22  H22 H  0 1 N N N N N N 3.166  20.495 -2.950 -3.351 4.799  -1.646 H22  VM9 65 
VM9 H23  H23 H  0 1 N N N N N N -1.025 27.156 2.504  -4.293 -3.058 1.974  H23  VM9 66 
VM9 H24  H24 H  0 1 N N N N N N -9.477 25.516 -6.512 6.586  -2.691 2.038  H24  VM9 67 
VM9 H25  H25 H  0 1 N N N N N N -9.052 25.963 -4.825 5.059  -3.580 1.826  H25  VM9 68 
VM9 H26  H26 H  0 1 N N N N N N -9.187 27.236 -6.085 6.482  -4.008 0.846  H26  VM9 69 
VM9 H27  H27 H  0 1 N N N N N N 0.658  23.353 0.046  -2.659 -1.894 0.266  H27  VM9 70 
VM9 H28  H28 H  0 1 N N N N N N 1.706  24.361 -1.008 -2.700 -1.604 -1.490 H28  VM9 71 
VM9 H29  H29 H  0 1 N N N N N N -4.039 27.287 -8.651 7.398  -1.430 -3.138 H29  VM9 72 
VM9 H30  H30 H  0 1 N N N N N N -5.490 27.307 -9.400 6.300  -0.273 -3.664 H30  VM9 73 
VM9 H31  H31 H  0 1 N N N N N N 2.139  18.475 -3.776 -4.344 4.958  0.535  H31  VM9 74 
# 
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 
VM9 N43  C4  SING N N 1  
VM9 C4   C3  DOUB Y N 2  
VM9 C4   N5  SING Y N 3  
VM9 CL42 C13 SING N N 4  
VM9 C3   C2  SING Y N 5  
VM9 N5   C6  DOUB Y N 6  
VM9 C2   C1  SING N N 7  
VM9 C2   C7  DOUB Y N 8  
VM9 C6   C7  SING Y N 9  
VM9 C6   C12 SING N N 10 
VM9 C13  C14 DOUB Y N 11 
VM9 C13  C12 SING Y N 12 
VM9 C7   C8  SING N N 13 
VM9 C14  C15 SING Y N 14 
VM9 C12  C21 DOUB Y N 15 
VM9 F9   C8  SING N N 16 
VM9 C35  N34 SING N N 17 
VM9 C35  C36 SING N N 18 
VM9 C8   F10 SING N N 19 
VM9 C8   F11 SING N N 20 
VM9 N34  C40 SING N N 21 
VM9 N34  C16 SING N N 22 
VM9 C15  C16 DOUB Y N 23 
VM9 C15  C20 SING Y N 24 
VM9 C21  C20 SING Y N 25 
VM9 C21  F22 SING N N 26 
VM9 N41  C36 SING N N 27 
VM9 N41  C39 SING N N 28 
VM9 C36  C37 SING N N 29 
VM9 C40  C39 SING N N 30 
VM9 C16  N17 SING Y N 31 
VM9 C20  N19 DOUB Y N 32 
VM9 C39  C38 SING N N 33 
VM9 N17  C18 DOUB Y N 34 
VM9 C37  C38 SING N N 35 
VM9 N19  C18 SING Y N 36 
VM9 C18  O23 SING N N 37 
VM9 O23  C24 SING N N 38 
VM9 C24  C25 SING N N 39 
VM9 N29  C28 SING N N 40 
VM9 N29  C25 SING N N 41 
VM9 N29  C30 SING N N 42 
VM9 C28  C27 SING N N 43 
VM9 C27  C26 SING N N 44 
VM9 C25  C26 SING N N 45 
VM9 C25  C33 SING N N 46 
VM9 C30  C31 SING N N 47 
VM9 C33  C31 SING N N 48 
VM9 C31  F32 SING N N 49 
VM9 C14  H1  SING N N 50 
VM9 C3   H2  SING N N 51 
VM9 C27  H3  SING N N 52 
VM9 C27  H4  SING N N 53 
VM9 C37  H5  SING N N 54 
VM9 C37  H6  SING N N 55 
VM9 C38  H7  SING N N 56 
VM9 C38  H8  SING N N 57 
VM9 C26  H9  SING N N 58 
VM9 C26  H10 SING N N 59 
VM9 C33  H11 SING N N 60 
VM9 C33  H12 SING N N 61 
VM9 C35  H13 SING N N 62 
VM9 C35  H14 SING N N 63 
VM9 C40  H15 SING N N 64 
VM9 C40  H16 SING N N 65 
VM9 C28  H17 SING N N 66 
VM9 C28  H18 SING N N 67 
VM9 C30  H19 SING N N 68 
VM9 C30  H20 SING N N 69 
VM9 C36  H21 SING N N 70 
VM9 C39  H22 SING N N 71 
VM9 C31  H23 SING N N 72 
VM9 C1   H24 SING N N 73 
VM9 C1   H25 SING N N 74 
VM9 C1   H26 SING N N 75 
VM9 C24  H27 SING N N 76 
VM9 C24  H28 SING N N 77 
VM9 N43  H29 SING N N 78 
VM9 N43  H30 SING N N 79 
VM9 N41  H31 SING N N 80 
# 
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 
VM9 SMILES           ACDLabs              12.01 "FC1CC2(CCCN2C1)COc1nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc2c(n1)N1CC2CCC(N2)C1"                                                                                                                                                       
VM9 InChI            InChI                1.06  "InChI=1S/C29H31ClF5N7O/c1-14-7-20(36)38-25(22(14)29(33,34)35)21-19(30)8-18-24(23(21)32)39-27(40-26(18)41-11-16-3-4-17(12-41)37-16)43-13-28-5-2-6-42(28)10-15(31)9-28/h7-8,15-17,37H,2-6,9-13H2,1H3,(H2,36,38)/t15-,16-,17+,28+/m1/s1" 
VM9 InChIKey         InChI                1.06  YODMLRHFGATDGU-SBYGXYMLSA-N                                                                                                                                                                                                            
VM9 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(N)nc(c2c(Cl)cc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N6C[C@@H]7CC[C@H](C6)N7)c1C(F)(F)F"                                                                                                                                        
VM9 SMILES           CACTVS               3.385 "Cc1cc(N)nc(c2c(Cl)cc3c(nc(OC[C]45CCCN4C[CH](F)C5)nc3c2F)N6C[CH]7CC[CH](C6)N7)c1C(F)(F)F"                                                                                                                                              
VM9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4C[C@H]5CC[C@@H](C4)N5)OC[C@@]67CCCN6C[C@@H](C7)F)Cl)N"                                                                                                                                       
VM9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CC5CCC(C4)N5)OCC67CCCN6CC(C7)F)Cl)N"                                                                                                                                                         
# 
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 
VM9 "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine"                
VM9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[6-chloranyl-4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-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 
VM9 "Create component" 2023-09-13 RCSB 
VM9 "Initial release"  2023-11-08 RCSB 
# 
