data_X6Q
# 
_chem_comp.id                                    X6Q 
_chem_comp.name                                  
;(1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-02 
_chem_comp.pdbx_modified_date                    2023-12-29 
_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                        435.426 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X6Q 
_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        8SQG 
_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 
X6Q O25 O1  O 0 1 N N N N N N 49.045 -16.037 -6.384 3.341  1.435  0.003  O25 X6Q 1  
X6Q C10 C1  C 0 1 Y N N N N N 51.307 -11.189 -0.832 -6.264 4.053  -0.003 C10 X6Q 2  
X6Q C11 C2  C 0 1 Y N N N N N 51.020 -12.494 -0.433 -5.737 3.608  1.195  C11 X6Q 3  
X6Q C14 C3  C 0 1 Y N N N N N 55.852 -13.423 -6.075 -2.070 -3.411 0.005  C14 X6Q 4  
X6Q C15 C4  C 0 1 Y N N N N N 54.582 -13.491 -6.667 -0.737 -3.117 0.007  C15 X6Q 5  
X6Q C16 C5  C 0 1 Y N N N N N 53.437 -13.766 -5.916 -0.309 -1.788 0.006  C16 X6Q 6  
X6Q C12 C6  C 0 1 Y N N N N N 51.884 -13.546 -0.736 -4.681 2.716  1.196  C12 X6Q 7  
X6Q C13 C7  C 0 1 Y N N N N N 53.678 -13.980 -4.556 -1.240 -0.752 0.004  C13 X6Q 8  
X6Q C17 C8  C 0 1 Y N N N N N 52.101 -13.842 -6.521 1.142  -1.478 0.008  C17 X6Q 9  
X6Q C18 C9  C 0 1 Y N N N N N 51.659 -12.926 -7.482 2.074  -2.510 0.004  C18 X6Q 10 
X6Q C19 C10 C 0 1 Y N N N N N 50.409 -12.989 -8.077 3.437  -2.215 0.000  C19 X6Q 11 
X6Q C20 C11 C 0 1 N N N N N N 50.004 -11.945 -9.097 4.431  -3.307 -0.004 C20 X6Q 12 
X6Q C02 C12 C 0 1 N N N N N N 57.419 -13.584 -4.099 -4.455 -2.701 -0.003 C02 X6Q 13 
X6Q C03 C13 C 0 1 Y N N N N N 56.057 -13.640 -4.708 -3.017 -2.381 0.004  C03 X6Q 14 
X6Q C04 C14 C 0 1 Y N N N N N 54.940 -13.926 -3.963 -2.594 -1.043 0.003  C04 X6Q 15 
X6Q C06 C15 C 0 1 N N N N N N 54.030 -14.509 -1.800 -3.001 1.297  0.002  C06 X6Q 16 
X6Q C07 C16 C 0 1 Y N N N N N 53.069 -13.357 -1.445 -4.152 2.269  -0.000 C07 X6Q 17 
X6Q C08 C17 C 0 1 Y N N N N N 53.345 -12.027 -1.823 -4.679 2.714  -1.198 C08 X6Q 18 
X6Q C09 C18 C 0 1 Y N N N N N 52.485 -10.962 -1.529 -5.739 3.602  -1.199 C09 X6Q 19 
X6Q C23 C19 C 0 1 Y N N N N N 49.516 -14.025 -7.724 3.860  -0.884 -0.000 C23 X6Q 20 
X6Q C24 C20 C 0 1 Y N N N N N 49.904 -14.977 -6.761 2.927  0.140  0.003  C24 X6Q 21 
X6Q C26 C21 C 0 1 N N N N N N 48.215 -16.647 -7.361 4.752  1.664  -0.001 C26 X6Q 22 
X6Q C27 C22 C 0 1 N N N N N N 46.700 -16.467 -6.957 5.020  3.147  -0.001 C27 X6Q 23 
X6Q C29 C23 C 0 1 N N N N N N 45.047 -15.169 -5.511 6.548  5.044  -0.003 C29 X6Q 24 
X6Q C31 C24 C 0 1 Y N N N N N 51.178 -14.877 -6.189 1.572  -0.152 0.007  C31 X6Q 25 
X6Q N28 N1  N 0 1 N N N N N N 46.425 -15.416 -5.957 6.288  3.603  -0.004 N28 X6Q 26 
X6Q O01 O2  O 0 1 N N N N N N 58.085 -12.525 -4.253 -5.276 -1.805 -0.005 O01 X6Q 27 
X6Q O05 O3  O 0 1 N N N N N N 55.141 -14.148 -2.603 -3.506 -0.040 0.002  O05 X6Q 28 
X6Q O21 O4  O 0 1 N N N N N N 48.793 -11.761 -9.269 5.747  -3.020 -0.009 O21 X6Q 29 
X6Q O22 O5  O 0 1 N N N N N N 50.927 -11.340 -9.726 4.062  -4.465 -0.004 O22 X6Q 30 
X6Q O30 O6  O 0 1 N N N N N N 45.801 -17.095 -7.388 4.094  3.930  0.003  O30 X6Q 31 
X6Q O32 O7  O 0 1 N N N N N N 57.796 -14.577 -3.462 -4.859 -3.986 -0.008 O32 X6Q 32 
X6Q H1  H1  H 0 1 N N N N N N 50.631 -10.378 -0.605 -7.089 4.750  -0.004 H1  X6Q 33 
X6Q H2  H2  H 0 1 N N N N N N 50.114 -12.693 0.120  -6.150 3.957  2.130  H2  X6Q 34 
X6Q H3  H3  H 0 1 N N N N N N 56.704 -13.194 -6.698 -2.394 -4.441 0.001  H3  X6Q 35 
X6Q H4  H4  H 0 1 N N N N N N 54.487 -13.327 -7.730 -0.010 -3.916 0.008  H4  X6Q 36 
X6Q H5  H5  H 0 1 N N N N N N 51.626 -14.543 -0.410 -4.269 2.368  2.132  H5  X6Q 37 
X6Q H6  H6  H 0 1 N N N N N N 52.832 -14.202 -3.922 -0.907 0.275  0.004  H6  X6Q 38 
X6Q H7  H7  H 0 1 N N N N N N 52.326 -12.129 -7.775 1.743  -3.539 0.005  H7  X6Q 39 
X6Q H8  H8  H 0 1 N N N N N N 53.456 -15.276 -2.340 -2.391 1.454  -0.888 H8  X6Q 40 
X6Q H9  H9  H 0 1 N N N N N N 54.414 -14.933 -0.860 -2.393 1.455  0.892  H9  X6Q 41 
X6Q H10 H10 H 0 1 N N N N N N 54.258 -11.821 -2.362 -4.269 2.362  -2.133 H10 X6Q 42 
X6Q H11 H11 H 0 1 N N N N N N 52.739 -9.961  -1.846 -6.151 3.949  -2.135 H11 X6Q 43 
X6Q H12 H12 H 0 1 N N N N N N 48.543 -14.087 -8.189 4.915  -0.653 -0.003 H12 X6Q 44 
X6Q H13 H13 H 0 1 N N N N N N 48.452 -17.719 -7.424 5.195  1.214  0.887  H13 X6Q 45 
X6Q H14 H14 H 0 1 N N N N N N 48.392 -16.174 -8.338 5.190  1.216  -0.892 H14 X6Q 46 
X6Q H15 H15 H 0 1 N N N N N N 45.041 -14.356 -4.770 6.105  5.494  -0.892 H15 X6Q 47 
X6Q H16 H16 H 0 1 N N N N N N 44.428 -14.883 -6.374 6.110  5.493  0.888  H16 X6Q 48 
X6Q H17 H17 H 0 1 N N N N N N 44.640 -16.083 -5.055 7.624  5.219  -0.006 H17 X6Q 49 
X6Q H18 H18 H 0 1 N N N N N N 51.476 -15.618 -5.462 0.848  0.650  0.006  H18 X6Q 50 
X6Q H19 H19 H 0 1 N N N N N N 47.177 -14.872 -5.583 7.029  2.976  -0.007 H19 X6Q 51 
X6Q H20 H20 H 0 1 N N N N N N 48.665 -11.101 -9.940 6.360  -3.769 -0.011 H20 X6Q 52 
X6Q H21 H21 H 0 1 N N N N N N 58.663 -14.417 -3.108 -5.813 -4.146 -0.012 H21 X6Q 53 
# 
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 
X6Q O22 C20 DOUB N N 1  
X6Q O21 C20 SING N N 2  
X6Q C20 C19 SING N N 3  
X6Q C19 C23 DOUB Y N 4  
X6Q C19 C18 SING Y N 5  
X6Q C23 C24 SING Y N 6  
X6Q C18 C17 DOUB Y N 7  
X6Q O30 C27 DOUB N N 8  
X6Q C26 C27 SING N N 9  
X6Q C26 O25 SING N N 10 
X6Q C27 N28 SING N N 11 
X6Q C24 O25 SING N N 12 
X6Q C24 C31 DOUB Y N 13 
X6Q C15 C14 DOUB Y N 14 
X6Q C15 C16 SING Y N 15 
X6Q C17 C31 SING Y N 16 
X6Q C17 C16 SING N N 17 
X6Q C14 C03 SING Y N 18 
X6Q N28 C29 SING N N 19 
X6Q C16 C13 DOUB Y N 20 
X6Q C03 C02 SING N N 21 
X6Q C03 C04 DOUB Y N 22 
X6Q C13 C04 SING Y N 23 
X6Q O01 C02 DOUB N N 24 
X6Q C02 O32 SING N N 25 
X6Q C04 O05 SING N N 26 
X6Q O05 C06 SING N N 27 
X6Q C08 C09 DOUB Y N 28 
X6Q C08 C07 SING Y N 29 
X6Q C06 C07 SING N N 30 
X6Q C09 C10 SING Y N 31 
X6Q C07 C12 DOUB Y N 32 
X6Q C10 C11 DOUB Y N 33 
X6Q C12 C11 SING Y N 34 
X6Q C10 H1  SING N N 35 
X6Q C11 H2  SING N N 36 
X6Q C14 H3  SING N N 37 
X6Q C15 H4  SING N N 38 
X6Q C12 H5  SING N N 39 
X6Q C13 H6  SING N N 40 
X6Q C18 H7  SING N N 41 
X6Q C06 H8  SING N N 42 
X6Q C06 H9  SING N N 43 
X6Q C08 H10 SING N N 44 
X6Q C09 H11 SING N N 45 
X6Q C23 H12 SING N N 46 
X6Q C26 H13 SING N N 47 
X6Q C26 H14 SING N N 48 
X6Q C29 H15 SING N N 49 
X6Q C29 H16 SING N N 50 
X6Q C29 H17 SING N N 51 
X6Q C31 H18 SING N N 52 
X6Q N28 H19 SING N N 53 
X6Q O21 H20 SING N N 54 
X6Q O32 H21 SING N N 55 
# 
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 
X6Q SMILES           ACDLabs              12.01 "O=C(O)c1cc(cc(OCC(=O)NC)c1)c1cc(OCc2ccccc2)c(cc1)C(=O)O"                                                                                                            
X6Q InChI            InChI                1.06  "InChI=1S/C24H21NO7/c1-25-22(26)14-31-19-10-17(9-18(11-19)23(27)28)16-7-8-20(24(29)30)21(12-16)32-13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)" 
X6Q InChIKey         InChI                1.06  MQPAJUHCROZLSV-UHFFFAOYSA-N                                                                                                                                          
X6Q SMILES_CANONICAL CACTVS               3.385 "CNC(=O)COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2)C(O)=O"                                                                                                            
X6Q SMILES           CACTVS               3.385 "CNC(=O)COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)c2)C(O)=O"                                                                                                            
X6Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)COc1cc(cc(c1)C(=O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O"                                                                                                            
X6Q SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)COc1cc(cc(c1)C(=O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O"                                                                                                            
# 
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 
X6Q "SYSTEMATIC NAME" ACDLabs              12.01 
;(1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
;
X6Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[3-carboxy-5-[2-(methylamino)-2-oxidanylidene-ethoxy]phenyl]-2-phenylmethoxy-benzoic 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 
X6Q "Create component" 2023-06-02 RCSB 
X6Q "Initial release"  2024-01-03 RCSB 
# 
