data_A1H4X
# 
_chem_comp.id                                    A1H4X 
_chem_comp.name                                  "~{N}7-cyclopentyl-5,6,8-tris(fluoranyl)-2-methyl-quinazoline-4,7-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 F3 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-19 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        296.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4X 
_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        8S0V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1H4X C1  C1  C 0 1 Y N N N N N -3.060 -7.525  17.392 -0.300 1.525  -0.340 C1  A1H4X 1  
A1H4X C2  C2  C 0 1 Y N N N N N -2.940 -8.201  18.608 -0.846 0.269  -0.623 C2  A1H4X 2  
A1H4X C3  C3  C 0 1 N N N N N N -4.162 -8.602  20.812 -3.030 0.113  0.265  C3  A1H4X 3  
A1H4X C4  C4  C 0 1 N N N N N N -5.101 -7.908  21.808 -4.441 0.645  -0.041 C4  A1H4X 4  
A1H4X C5  C5  C 0 1 N N N N N N -6.474 -8.584  21.697 -5.420 -0.511 0.250  C5  A1H4X 5  
A1H4X C6  C6  C 0 1 N N N N N N -6.388 -9.564  20.507 -4.657 -1.412 1.253  C6  A1H4X 6  
A1H4X C7  C7  C 0 1 N N N N N N -4.892 -9.864  20.367 -3.200 -1.347 0.731  C7  A1H4X 7  
A1H4X C8  C8  C 0 1 Y N N N N N -1.887 -9.131  18.766 -0.061 -0.868 -0.585 C8  A1H4X 8  
A1H4X C9  C9  C 0 1 Y N N N N N -1.022 -9.430  17.685 1.296  -0.757 -0.259 C9  A1H4X 9  
A1H4X C10 C10 C 0 1 Y N N N N N 0.778  -10.603 16.820 3.370  -1.694 0.099  C10 A1H4X 10 
A1H4X C11 C11 C 0 1 N N N N N N 1.877  -11.590 17.031 4.237  -2.926 0.144  C11 A1H4X 11 
A1H4X C12 C12 C 0 1 Y N N N N N -0.290 -9.151  15.394 3.215  0.600  0.351  C12 A1H4X 12 
A1H4X C13 C13 C 0 1 Y N N N N N -1.197 -8.760  16.451 1.842  0.520  0.026  C13 A1H4X 13 
A1H4X C14 C14 C 0 1 Y N N N N N -2.242 -7.824  16.350 1.022  1.656  -0.020 C14 A1H4X 14 
A1H4X N1  N1  N 0 1 N N N N N N -3.788 -7.824  19.644 -2.201 0.162  -0.947 N1  A1H4X 15 
A1H4X F1  F1  F 0 1 N N N N N N -4.054 -6.610  17.210 -1.087 2.622  -0.389 F1  A1H4X 16 
A1H4X F2  F2  F 0 1 N N N N N N -1.682 -9.771  19.927 -0.598 -2.077 -0.859 F2  A1H4X 17 
A1H4X N2  N2  N 0 1 Y N N N N N -0.039 -10.363 17.858 2.103  -1.830 -0.209 N2  A1H4X 18 
A1H4X N3  N3  N 0 1 Y N N N N N 0.661  -10.057 15.608 3.923  -0.522 0.373  N3  A1H4X 19 
A1H4X N4  N4  N 0 1 N N N N N N -0.408 -8.649  14.158 3.805  1.814  0.638  N4  A1H4X 20 
A1H4X F3  F3  F 0 1 N N N N N N -2.436 -7.134  15.222 1.536  2.875  0.251  F3  A1H4X 21 
A1H4X H2  H1  H 0 1 N N N N N N -3.252 -8.903  21.352 -2.570 0.706  1.056  H2  A1H4X 22 
A1H4X H3  H2  H 0 1 N N N N N N -4.710 -8.017  22.831 -4.667 1.496  0.602  H3  A1H4X 23 
A1H4X H4  H3  H 0 1 N N N N N N -5.187 -6.840  21.561 -4.511 0.939  -1.088 H4  A1H4X 24 
A1H4X H5  H4  H 0 1 N N N N N N -6.704 -9.131  22.623 -6.337 -0.130 0.701  H5  A1H4X 25 
A1H4X H6  H5  H 0 1 N N N N N N -7.254 -7.831  21.513 -5.643 -1.061 -0.664 H6  A1H4X 26 
A1H4X H7  H6  H 0 1 N N N N N N -6.951 -10.485 20.720 -4.723 -1.007 2.263  H7  A1H4X 27 
A1H4X H8  H7  H 0 1 N N N N N N -6.779 -9.098  19.590 -5.035 -2.434 1.219  H8  A1H4X 28 
A1H4X H9  H8  H 0 1 N N N N N N -4.612 -10.713 21.008 -3.064 -2.033 -0.106 H9  A1H4X 29 
A1H4X H10 H9  H 0 1 N N N N N N -4.646 -10.098 19.321 -2.497 -1.577 1.531  H10 A1H4X 30 
A1H4X H13 H10 H 0 1 N N N N N N 1.831  -11.977 18.060 4.217  -3.347 1.149  H13 A1H4X 31 
A1H4X H11 H11 H 0 1 N N N N N N 1.764  -12.422 16.321 3.859  -3.661 -0.566 H11 A1H4X 32 
A1H4X H12 H12 H 0 1 N N N N N N 2.847  -11.098 16.868 5.261  -2.660 -0.119 H12 A1H4X 33 
A1H4X H1  H13 H 0 1 N N N N N N -3.382 -6.988  20.014 -2.488 0.916  -1.552 H1  A1H4X 34 
A1H4X H15 H14 H 0 1 N N N N N N 0.280  -9.063  13.562 3.255  2.605  0.756  H15 A1H4X 35 
A1H4X H14 H15 H 0 1 N N N N N N -1.321 -8.850  13.802 4.769  1.878  0.721  H14 A1H4X 36 
# 
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 
A1H4X F1  C1  SING N N 1  
A1H4X C1  C2  DOUB Y N 2  
A1H4X C2  N1  SING N N 3  
A1H4X N1  C3  SING N N 4  
A1H4X C3  C4  SING N N 5  
A1H4X C4  C5  SING N N 6  
A1H4X C5  C6  SING N N 7  
A1H4X C6  C7  SING N N 8  
A1H4X C2  C8  SING Y N 9  
A1H4X C8  F2  SING N N 10 
A1H4X C8  C9  DOUB Y N 11 
A1H4X C9  N2  SING Y N 12 
A1H4X N2  C10 DOUB Y N 13 
A1H4X C10 C11 SING N N 14 
A1H4X C10 N3  SING Y N 15 
A1H4X N3  C12 DOUB Y N 16 
A1H4X C12 N4  SING N N 17 
A1H4X C9  C13 SING Y N 18 
A1H4X C13 C14 DOUB Y N 19 
A1H4X C14 F3  SING N N 20 
A1H4X C1  C14 SING Y N 21 
A1H4X C3  C7  SING N N 22 
A1H4X C12 C13 SING Y N 23 
A1H4X C3  H2  SING N N 24 
A1H4X C4  H3  SING N N 25 
A1H4X C4  H4  SING N N 26 
A1H4X C5  H5  SING N N 27 
A1H4X C5  H6  SING N N 28 
A1H4X C6  H7  SING N N 29 
A1H4X C6  H8  SING N N 30 
A1H4X C7  H9  SING N N 31 
A1H4X C7  H10 SING N N 32 
A1H4X C11 H13 SING N N 33 
A1H4X C11 H11 SING N N 34 
A1H4X C11 H12 SING N N 35 
A1H4X N1  H1  SING N N 36 
A1H4X N4  H15 SING N N 37 
A1H4X N4  H14 SING N N 38 
# 
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 
A1H4X InChI            InChI                1.06  "InChI=1S/C14H15F3N4/c1-6-19-12-8(14(18)20-6)9(15)10(16)13(11(12)17)21-7-4-2-3-5-7/h7,21H,2-5H2,1H3,(H2,18,19,20)" 
A1H4X InChIKey         InChI                1.06  HQXRSISDOUCDLI-UHFFFAOYSA-N                                                                                        
A1H4X SMILES_CANONICAL CACTVS               3.385 "Cc1nc(N)c2c(F)c(F)c(NC3CCCC3)c(F)c2n1"                                                                            
A1H4X SMILES           CACTVS               3.385 "Cc1nc(N)c2c(F)c(F)c(NC3CCCC3)c(F)c2n1"                                                                            
A1H4X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(c(c(c(c2F)NC3CCCC3)F)F)c(n1)N"                                                                            
A1H4X SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(c(c(c(c2F)NC3CCCC3)F)F)c(n1)N"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H4X 
_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        "~{N}7-cyclopentyl-5,6,8-tris(fluoranyl)-2-methyl-quinazoline-4,7-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H4X "Create component" 2024-02-19 PDBE 
A1H4X "Initial release"  2025-03-05 RCSB 
# 
