data_A1LVJ
# 
_chem_comp.id                                    A1LVJ 
_chem_comp.name                                  "5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H24 F3 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-22 
_chem_comp.pdbx_modified_date                    2024-08-09 
_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                        535.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVJ 
_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        8XJJ 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1LVJ C10 C1  C 0 1 N N N N N N 2.732  28.146 -47.103 3.134  0.052  -0.053 C10 A1LVJ 1  
A1LVJ C15 C2  C 0 1 N N N N N N 2.084  29.748 -45.293 0.697  0.083  0.333  C15 A1LVJ 2  
A1LVJ C17 C3  C 0 1 N N N N N N -1.217 26.834 -45.795 1.363  -3.901 1.270  C17 A1LVJ 3  
A1LVJ C20 C4  C 0 1 N N N N N N -3.314 28.214 -47.021 0.946  -5.310 -1.176 C20 A1LVJ 4  
A1LVJ C21 C5  C 0 1 N N N N N N -1.929 28.814 -46.830 0.917  -3.780 -1.105 C21 A1LVJ 5  
A1LVJ C22 C6  C 0 1 Y N N N N N 3.830  27.567 -47.948 4.442  0.712  -0.228 C22 A1LVJ 6  
A1LVJ C24 C7  C 0 1 Y N N N N N 4.784  27.193 -50.053 6.340  1.267  -1.570 C24 A1LVJ 7  
A1LVJ C28 C8  C 0 1 N N N N N N 7.015  26.092 -50.232 8.114  2.635  -0.591 C28 A1LVJ 8  
A1LVJ C01 C9  C 0 1 N N N N N N 1.029  32.119 -41.278 -3.034 1.465  2.441  C01 A1LVJ 9  
A1LVJ C02 C10 C 0 1 N N R N N N 1.693  32.390 -42.606 -2.918 1.136  0.951  C02 A1LVJ 10 
A1LVJ N03 N1  N 0 1 N N N N N N 1.384  31.321 -43.514 -1.735 0.301  0.726  N03 A1LVJ 11 
A1LVJ C04 C11 C 0 1 N N N N N N 2.422  30.736 -44.358 -0.504 0.886  0.559  C04 A1LVJ 12 
A1LVJ N05 N2  N 0 1 N N N N N N 3.707  31.151 -44.155 -0.352 2.207  0.596  N05 A1LVJ 13 
A1LVJ C06 C12 C 0 1 N N N N N N 4.707  30.580 -44.937 0.825  2.784  0.438  C06 A1LVJ 14 
A1LVJ C07 C13 C 0 1 N N N N N N 6.194  31.021 -44.761 0.881  4.289  0.499  C07 A1LVJ 15 
A1LVJ N08 N3  N 0 1 N N N N N N 4.372  29.640 -45.878 1.950  2.139  0.230  N08 A1LVJ 16 
A1LVJ C09 C14 C 0 1 N N N N N N 3.081  29.222 -46.067 1.968  0.806  0.166  C09 A1LVJ 17 
A1LVJ C11 C15 C 0 1 N N N N N N 1.342  27.714 -47.324 3.018  -1.351 -0.105 C11 A1LVJ 18 
A1LVJ O12 O1  O 0 1 N N N N N N 1.202  26.883 -48.145 4.019  -2.024 -0.294 O12 A1LVJ 19 
A1LVJ N13 N4  N 0 1 N N N N N N 0.271  28.275 -46.523 1.835  -1.965 0.047  N13 A1LVJ 20 
A1LVJ C14 C16 C 0 1 N N N N N N 0.620  29.261 -45.519 0.689  -1.295 0.258  C14 A1LVJ 21 
A1LVJ N16 N5  N 0 1 N N N N N N -0.940 27.870 -46.664 1.793  -3.329 -0.014 N16 A1LVJ 22 
A1LVJ C18 C17 C 0 1 N N N N N N -2.648 26.286 -45.927 1.387  -5.429 1.176  C18 A1LVJ 23 
A1LVJ O19 O2  O 0 1 N N N N N N -3.597 27.291 -46.001 0.555  -5.848 0.090  O19 A1LVJ 24 
A1LVJ C23 C18 C 0 1 Y N N N N N 3.725  27.690 -49.310 5.122  0.629  -1.451 C23 A1LVJ 25 
A1LVJ C25 C19 C 0 1 Y N N N N N 5.865  26.624 -49.396 6.851  1.970  -0.476 C25 A1LVJ 26 
A1LVJ N26 N6  N 0 1 Y N N N N N 5.920  26.526 -48.093 6.182  2.025  0.672  N26 A1LVJ 27 
A1LVJ C27 C20 C 0 1 Y N N N N N 4.934  27.000 -47.352 5.019  1.436  0.823  C27 A1LVJ 28 
A1LVJ N29 N7  N 0 1 N N N N N N 7.840  25.711 -50.901 9.116  3.163  -0.682 N29 A1LVJ 29 
A1LVJ C30 C21 C 0 1 Y N N N N N 1.161  33.700 -43.199 -4.150 0.393  0.503  C30 A1LVJ 30 
A1LVJ C31 C22 C 0 1 Y N N N N N -0.175 33.741 -43.534 -4.151 -0.988 0.470  C31 A1LVJ 31 
A1LVJ C32 C23 C 0 1 Y N N N N N -0.746 34.888 -44.058 -5.281 -1.670 0.059  C32 A1LVJ 32 
A1LVJ C33 C24 C 0 1 Y N N N N N 0.067  35.975 -44.312 -6.411 -0.971 -0.320 C33 A1LVJ 33 
A1LVJ C34 C25 C 0 1 Y N N N N N 1.437  35.925 -44.021 -6.413 0.411  -0.288 C34 A1LVJ 34 
A1LVJ C35 C26 C 0 1 N N N N N N 2.126  37.292 -44.299 -7.646 1.173  -0.701 C35 A1LVJ 35 
A1LVJ F36 F1  F 0 1 N N N N N N 2.592  37.511 -45.513 -7.272 2.409  -1.239 F36 A1LVJ 36 
A1LVJ F37 F2  F 0 1 N N N N N N 2.927  37.682 -43.287 -8.348 0.438  -1.663 F37 A1LVJ 37 
A1LVJ C38 C27 C 0 1 Y N N N N N 2.012  34.777 -43.438 -5.284 1.095  0.129  C38 A1LVJ 38 
A1LVJ F39 F3  F 0 1 N N N N N N 3.350  34.641 -43.147 -5.285 2.445  0.162  F39 A1LVJ 39 
A1LVJ H2  H2  H 0 1 N N N N N N -0.511 26.014 -45.995 2.041  -3.575 2.059  H2  A1LVJ 40 
A1LVJ H3  H3  H 0 1 N N N N N N -1.077 27.196 -44.766 0.351  -3.567 1.497  H3  A1LVJ 41 
A1LVJ H4  H4  H 0 1 N N N N N N -4.063 29.019 -46.998 0.255  -5.652 -1.946 H4  A1LVJ 42 
A1LVJ H5  H5  H 0 1 N N N N N N -3.355 27.702 -47.994 1.955  -5.644 -1.418 H5  A1LVJ 43 
A1LVJ H6  H6  H 0 1 N N N N N N -1.687 29.420 -47.715 1.269  -3.366 -2.050 H6  A1LVJ 44 
A1LVJ H7  H7  H 0 1 N N N N N N -1.948 29.458 -45.939 -0.102 -3.444 -0.917 H7  A1LVJ 45 
A1LVJ H8  H8  H 0 1 N N N N N N 4.768  27.248 -51.131 6.889  1.227  -2.499 H8  A1LVJ 46 
A1LVJ H9  H9  H 0 1 N N N N N N 1.262  32.935 -40.578 -2.143 2.002  2.765  H9  A1LVJ 47 
A1LVJ H10 H10 H 0 1 N N N N N N -0.060 32.057 -41.419 -3.914 2.086  2.609  H10 A1LVJ 48 
A1LVJ H11 H11 H 0 1 N N N N N N 1.401  31.168 -40.870 -3.129 0.540  3.011  H11 A1LVJ 49 
A1LVJ H12 H12 H 0 1 N N N N N N 2.780  32.473 -42.463 -2.824 2.061  0.382  H12 A1LVJ 50 
A1LVJ H13 H13 H 0 1 N N N N N N 0.448  30.974 -43.569 -1.822 -0.664 0.696  H13 A1LVJ 51 
A1LVJ H14 H14 H 0 1 N N N N N N 6.826  30.473 -45.475 -0.119 4.683  0.675  H14 A1LVJ 52 
A1LVJ H15 H15 H 0 1 N N N N N N 6.281  32.101 -44.949 1.541  4.595  1.311  H15 A1LVJ 53 
A1LVJ H16 H16 H 0 1 N N N N N N 6.523  30.800 -43.735 1.264  4.677  -0.445 H16 A1LVJ 54 
A1LVJ H17 H17 H 0 1 N N N N N N -0.165 29.675 -44.903 -0.239 -1.836 0.375  H17 A1LVJ 55 
A1LVJ H19 H19 H 0 1 N N N N N N -2.867 25.658 -45.051 2.409  -5.767 1.002  H19 A1LVJ 56 
A1LVJ H20 H20 H 0 1 N N N N N N -2.709 25.676 -46.840 1.015  -5.857 2.106  H20 A1LVJ 57 
A1LVJ H21 H21 H 0 1 N N N N N N 2.866  28.148 -49.777 4.702  0.078  -2.280 H21 A1LVJ 58 
A1LVJ H22 H22 H 0 1 N N N N N N 4.994  26.942 -46.275 4.501  1.510  1.768  H22 A1LVJ 59 
A1LVJ H23 H23 H 0 1 N N N N N N -0.787 32.864 -43.385 -3.268 -1.535 0.766  H23 A1LVJ 60 
A1LVJ H24 H24 H 0 1 N N N N N N -1.805 34.932 -44.264 -5.280 -2.750 0.033  H24 A1LVJ 61 
A1LVJ H25 H25 H 0 1 N N N N N N -0.357 36.872 -44.739 -7.293 -1.505 -0.643 H25 A1LVJ 62 
A1LVJ H26 H26 H 0 1 N N N N N N 1.274  37.983 -44.224 -8.283 1.333  0.169  H26 A1LVJ 63 
# 
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 
A1LVJ N29 C28 TRIP N N 1  
A1LVJ C28 C25 SING N N 2  
A1LVJ C24 C25 DOUB Y N 3  
A1LVJ C24 C23 SING Y N 4  
A1LVJ C25 N26 SING Y N 5  
A1LVJ C23 C22 DOUB Y N 6  
A1LVJ O12 C11 DOUB N N 7  
A1LVJ N26 C27 DOUB Y N 8  
A1LVJ C22 C27 SING Y N 9  
A1LVJ C22 C10 SING N N 10 
A1LVJ C11 C10 SING N N 11 
A1LVJ C11 N13 SING N N 12 
A1LVJ C10 C09 DOUB N N 13 
A1LVJ C20 C21 SING N N 14 
A1LVJ C20 O19 SING N N 15 
A1LVJ C21 N16 SING N N 16 
A1LVJ N16 N13 SING N N 17 
A1LVJ N16 C17 SING N N 18 
A1LVJ N13 C14 SING N N 19 
A1LVJ C09 N08 SING N N 20 
A1LVJ C09 C15 SING N N 21 
A1LVJ O19 C18 SING N N 22 
A1LVJ C18 C17 SING N N 23 
A1LVJ N08 C06 DOUB N N 24 
A1LVJ C14 C15 DOUB N N 25 
A1LVJ F36 C35 SING N N 26 
A1LVJ C15 C04 SING N N 27 
A1LVJ C06 C07 SING N N 28 
A1LVJ C06 N05 SING N N 29 
A1LVJ C04 N05 DOUB N N 30 
A1LVJ C04 N03 SING N N 31 
A1LVJ C33 C32 DOUB Y N 32 
A1LVJ C33 C34 SING Y N 33 
A1LVJ C35 C34 SING N N 34 
A1LVJ C35 F37 SING N N 35 
A1LVJ C32 C31 SING Y N 36 
A1LVJ C34 C38 DOUB Y N 37 
A1LVJ C31 C30 DOUB Y N 38 
A1LVJ N03 C02 SING N N 39 
A1LVJ C38 C30 SING Y N 40 
A1LVJ C38 F39 SING N N 41 
A1LVJ C30 C02 SING N N 42 
A1LVJ C02 C01 SING N N 43 
A1LVJ C17 H2  SING N N 44 
A1LVJ C17 H3  SING N N 45 
A1LVJ C20 H4  SING N N 46 
A1LVJ C20 H5  SING N N 47 
A1LVJ C21 H6  SING N N 48 
A1LVJ C21 H7  SING N N 49 
A1LVJ C24 H8  SING N N 50 
A1LVJ C01 H9  SING N N 51 
A1LVJ C01 H10 SING N N 52 
A1LVJ C01 H11 SING N N 53 
A1LVJ C02 H12 SING N N 54 
A1LVJ N03 H13 SING N N 55 
A1LVJ C07 H14 SING N N 56 
A1LVJ C07 H15 SING N N 57 
A1LVJ C07 H16 SING N N 58 
A1LVJ C14 H17 SING N N 59 
A1LVJ C18 H19 SING N N 60 
A1LVJ C18 H20 SING N N 61 
A1LVJ C23 H21 SING N N 62 
A1LVJ C27 H22 SING N N 63 
A1LVJ C31 H23 SING N N 64 
A1LVJ C32 H24 SING N N 65 
A1LVJ C33 H25 SING N N 66 
A1LVJ C35 H26 SING N N 67 
# 
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 
A1LVJ InChI            InChI                1.06  "InChI=1S/C27H24F3N7O2/c1-15(19-4-3-5-20(23(19)28)25(29)30)33-26-21-14-37(36-8-10-39-11-9-36)27(38)22(24(21)34-16(2)35-26)17-6-7-18(12-31)32-13-17/h3-7,13-15,25H,8-11H2,1-2H3,(H,33,34,35)/t15-/m1/s1" 
A1LVJ InChIKey         InChI                1.06  HRMKBFIINYRRDO-OAHLLOKOSA-N                                                                                                                                                                             
A1LVJ SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)C#N)C)c5cccc(C(F)F)c5F"                                                                                                                          
A1LVJ SMILES           CACTVS               3.385 "C[CH](NC1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)C#N)C)c5cccc(C(F)F)c5F"                                                                                                                            
A1LVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=NC2=C(C(=O)N(C=C2C(=N1)N[C@H](C)c3cccc(c3F)C(F)F)N4CCOCC4)c5ccc(nc5)C#N"                                                                                                                           
A1LVJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=NC2=C(C(=O)N(C=C2C(=N1)NC(C)c3cccc(c3F)C(F)F)N4CCOCC4)c5ccc(nc5)C#N"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LVJ 
_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        "5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LVJ "Create component" 2023-12-22 PDBJ 
A1LVJ "Initial release"  2024-08-14 RCSB 
# 
