data_A1JL7
# 
_chem_comp.id                                    A1JL7 
_chem_comp.name                                  "3-[[4-cyclobutyl-6-(3,4-dihydro-2~{H}-quinolin-1-yl)pyrimidin-2-yl]amino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 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                     2025-08-04 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        352.430 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JL7 
_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        9S70 
_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 
A1JL7 C01 C1  C 0 1 N N N N N N 27.083 -18.337 -11.634 1.564  3.755  -0.440 C01 A1JL7 1  
A1JL7 C02 C2  C 0 1 N N N N N N 25.610 -18.668 -11.926 2.340  4.257  0.789  C02 A1JL7 2  
A1JL7 C03 C3  C 0 1 N N N N N N 25.752 -19.897 -10.987 3.494  4.586  -0.172 C03 A1JL7 3  
A1JL7 C04 C4  C 0 1 N N N N N N 27.259 -19.838 -11.316 2.929  3.496  -1.098 C04 A1JL7 4  
A1JL7 C05 C5  C 0 1 Y N N N N N 27.872 -18.016 -12.898 0.770  2.500  -0.182 C05 A1JL7 5  
A1JL7 C06 C6  C 0 1 Y N N N N N 29.493 -16.658 -13.865 -1.258 1.408  -0.079 C06 A1JL7 6  
A1JL7 C07 C7  C 0 1 Y N N N N N 28.498 -18.224 -15.183 0.637  0.194  0.420  C07 A1JL7 7  
A1JL7 C08 C8  C 0 1 Y N N N N N 27.692 -18.646 -14.112 1.410  1.334  0.190  C08 A1JL7 8  
A1JL7 C09 C9  C 0 1 N N N N N N 29.103 -17.936 -17.606 1.396  -1.341 2.214  C09 A1JL7 9  
A1JL7 C10 C10 C 0 1 N N N N N N 28.470 -18.180 -18.987 2.818  -1.884 2.408  C10 A1JL7 10 
A1JL7 C11 C11 C 0 1 N N N N N N 27.188 -19.003 -19.049 2.972  -3.169 1.595  C11 A1JL7 11 
A1JL7 C12 C12 C 0 1 Y N N N N N 27.167 -20.163 -18.076 2.536  -2.947 0.171  C12 A1JL7 12 
A1JL7 C13 C13 C 0 1 Y N N N N N 26.535 -21.353 -18.344 2.985  -3.815 -0.811 C13 A1JL7 13 
A1JL7 C14 C14 C 0 1 Y N N N N N 26.570 -22.373 -17.390 2.600  -3.640 -2.126 C14 A1JL7 14 
A1JL7 C15 C15 C 0 1 Y N N N N N 27.204 -22.226 -16.165 1.763  -2.595 -2.471 C15 A1JL7 15 
A1JL7 C16 C16 C 0 1 Y N N N N N 27.839 -21.032 -15.925 1.312  -1.724 -1.500 C16 A1JL7 16 
A1JL7 C17 C17 C 0 1 Y N N N N N 27.807 -20.003 -16.872 1.698  -1.898 -0.175 C17 A1JL7 17 
A1JL7 C18 C18 C 0 1 N N N N N N 30.632 -15.030 -12.349 -3.435 0.253  0.028  C18 A1JL7 18 
A1JL7 C19 C19 C 0 1 N N N N N N 29.918 -13.673 -12.161 -4.915 0.573  -0.191 C19 A1JL7 19 
A1JL7 C20 C20 C 0 1 N N N N N N 30.523 -12.599 -13.096 -5.740 -0.663 0.060  C20 A1JL7 20 
A1JL7 N01 N1  N 0 1 Y N N N N N 28.765 -17.039 -12.826 -0.549 2.505  -0.303 N01 A1JL7 21 
A1JL7 N02 N2  N 0 1 Y N N N N N 29.365 -17.241 -15.040 -0.682 0.269  0.274  N02 A1JL7 22 
A1JL7 N03 N3  N 0 1 N N N N N N 28.477 -18.761 -16.559 1.237  -0.999 0.794  N03 A1JL7 23 
A1JL7 N04 N4  N 0 1 N N N N N N 30.423 -15.559 -13.697 -2.634 1.454  -0.216 N04 A1JL7 24 
A1JL7 O01 O1  O 0 1 N N N N N N 29.935 -11.497 -13.258 -5.199 -1.695 0.381  O01 A1JL7 25 
A1JL7 O02 O2  O 0 1 N N N N N N 31.603 -12.838 -13.696 -7.075 -0.618 -0.073 O02 A1JL7 26 
A1JL7 H01 H1  H 0 1 N N N N N N 27.252 -17.657 -10.786 0.980  4.530  -0.936 H01 A1JL7 27 
A1JL7 H02 H2  H 0 1 N N N N N N 24.894 -17.909 -11.578 1.896  5.136  1.257  H02 A1JL7 28 
A1JL7 H03 H3  H 0 1 N N N N N N 25.398 -18.918 -12.976 2.579  3.471  1.506  H03 A1JL7 29 
A1JL7 H04 H4  H 0 1 N N N N N N 25.499 -19.708 -9.933  3.439  5.589  -0.594 H04 A1JL7 30 
A1JL7 H05 H5  H 0 1 N N N N N N 25.237 -20.806 -11.331 4.479  4.349  0.231  H05 A1JL7 31 
A1JL7 H06 H6  H 0 1 N N N N N N 27.562 -20.454 -12.176 3.329  2.502  -0.898 H06 A1JL7 32 
A1JL7 H07 H7  H 0 1 N N N N N N 27.920 -20.049 -10.463 2.961  3.761  -2.155 H07 A1JL7 33 
A1JL7 H08 H8  H 0 1 N N N N N N 26.961 -19.432 -14.234 2.484  1.304  0.300  H08 A1JL7 34 
A1JL7 H09 H9  H 0 1 N N N N N N 30.174 -18.181 -17.658 0.669  -2.103 2.494  H09 A1JL7 35 
A1JL7 H10 H10 H 0 1 N N N N N N 28.982 -16.875 -17.342 1.254  -0.452 2.827  H10 A1JL7 36 
A1JL7 H11 H11 H 0 1 N N N N N N 28.249 -17.195 -19.424 3.542  -1.145 2.063  H11 A1JL7 37 
A1JL7 H12 H12 H 0 1 N N N N N N 29.220 -18.695 -19.605 2.987  -2.097 3.464  H12 A1JL7 38 
A1JL7 H13 H13 H 0 1 N N N N N N 26.339 -18.342 -18.821 4.016  -3.481 1.608  H13 A1JL7 39 
A1JL7 H14 H14 H 0 1 N N N N N N 27.079 -19.402 -20.068 2.360  -3.953 2.041  H14 A1JL7 40 
A1JL7 H15 H15 H 0 1 N N N N N N 26.017 -21.498 -19.281 3.639  -4.633 -0.547 H15 A1JL7 41 
A1JL7 H16 H16 H 0 1 N N N N N N 26.085 -23.311 -17.615 2.955  -4.320 -2.886 H16 A1JL7 42 
A1JL7 H17 H17 H 0 1 N N N N N N 27.199 -23.018 -15.430 1.463  -2.459 -3.500 H17 A1JL7 43 
A1JL7 H18 H18 H 0 1 N N N N N N 28.369 -20.886 -14.995 0.658  -0.908 -1.768 H18 A1JL7 44 
A1JL7 H20 H19 H 0 1 N N N N N N 31.710 -14.894 -12.181 -3.284 -0.082 1.054  H20 A1JL7 45 
A1JL7 H21 H20 H 0 1 N N N N N N 30.235 -15.748 -11.617 -3.128 -0.535 -0.660 H21 A1JL7 46 
A1JL7 H22 H21 H 0 1 N N N N N N 28.849 -13.793 -12.393 -5.222 1.361  0.497  H22 A1JL7 47 
A1JL7 H23 H22 H 0 1 N N N N N N 30.032 -13.347 -11.117 -5.066 0.908  -1.218 H23 A1JL7 48 
A1JL7 H19 H23 H 0 1 N N N N N N 31.312 -15.868 -14.035 -3.068 2.283  -0.475 H19 A1JL7 49 
A1JL7 H1  H24 H 0 1 N N N N N N 31.841 -12.090 -14.231 -7.561 -1.436 0.098  H1  A1JL7 50 
# 
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 
A1JL7 C01 C05 SING N N 1  
A1JL7 C01 C04 SING N N 2  
A1JL7 C01 C02 SING N N 3  
A1JL7 C02 C03 SING N N 4  
A1JL7 C03 C04 SING N N 5  
A1JL7 C05 C08 DOUB Y N 6  
A1JL7 C05 N01 SING Y N 7  
A1JL7 C06 N04 SING N N 8  
A1JL7 C06 N02 SING Y N 9  
A1JL7 C07 N03 SING N N 10 
A1JL7 C07 C08 SING Y N 11 
A1JL7 C09 C10 SING N N 12 
A1JL7 C10 C11 SING N N 13 
A1JL7 C11 C12 SING N N 14 
A1JL7 C12 C17 DOUB Y N 15 
A1JL7 C12 C13 SING Y N 16 
A1JL7 C13 C14 DOUB Y N 17 
A1JL7 C14 C15 SING Y N 18 
A1JL7 C15 C16 DOUB Y N 19 
A1JL7 C16 C17 SING Y N 20 
A1JL7 C18 C19 SING N N 21 
A1JL7 C19 C20 SING N N 22 
A1JL7 C20 O02 SING N N 23 
A1JL7 C20 O01 DOUB N N 24 
A1JL7 N01 C06 DOUB Y N 25 
A1JL7 N02 C07 DOUB Y N 26 
A1JL7 N03 C17 SING N N 27 
A1JL7 N03 C09 SING N N 28 
A1JL7 N04 C18 SING N N 29 
A1JL7 C01 H01 SING N N 30 
A1JL7 C02 H02 SING N N 31 
A1JL7 C02 H03 SING N N 32 
A1JL7 C03 H04 SING N N 33 
A1JL7 C03 H05 SING N N 34 
A1JL7 C04 H06 SING N N 35 
A1JL7 C04 H07 SING N N 36 
A1JL7 C08 H08 SING N N 37 
A1JL7 C09 H09 SING N N 38 
A1JL7 C09 H10 SING N N 39 
A1JL7 C10 H11 SING N N 40 
A1JL7 C10 H12 SING N N 41 
A1JL7 C11 H13 SING N N 42 
A1JL7 C11 H14 SING N N 43 
A1JL7 C13 H15 SING N N 44 
A1JL7 C14 H16 SING N N 45 
A1JL7 C15 H17 SING N N 46 
A1JL7 C16 H18 SING N N 47 
A1JL7 C18 H20 SING N N 48 
A1JL7 C18 H21 SING N N 49 
A1JL7 C19 H22 SING N N 50 
A1JL7 C19 H23 SING N N 51 
A1JL7 N04 H19 SING N N 52 
A1JL7 O02 H1  SING N N 53 
# 
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 
A1JL7 InChI            InChI                1.06  "InChI=1S/C20H24N4O2/c25-19(26)10-11-21-20-22-16(14-6-3-7-14)13-18(23-20)24-12-4-8-15-5-1-2-9-17(15)24/h1-2,5,9,13-14H,3-4,6-8,10-12H2,(H,25,26)(H,21,22,23)" 
A1JL7 InChIKey         InChI                1.06  PUOUMWUWJBCLCR-UHFFFAOYSA-N                                                                                                                                   
A1JL7 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCNc1nc(cc(n1)N2CCCc3ccccc23)C4CCC4"                                                                                                                   
A1JL7 SMILES           CACTVS               3.385 "OC(=O)CCNc1nc(cc(n1)N2CCCc3ccccc23)C4CCC4"                                                                                                                   
A1JL7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCCN2c3cc(nc(n3)NCCC(=O)O)C4CCC4"                                                                                                                 
A1JL7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCCN2c3cc(nc(n3)NCCC(=O)O)C4CCC4"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JL7 
_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        "3-[[4-cyclobutyl-6-(3,4-dihydro-2~{H}-quinolin-1-yl)pyrimidin-2-yl]amino]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JL7 "Create component" 2025-08-04 PDBE 
A1JL7 "Initial release"  2025-10-29 RCSB 
# 
