data_A1H6N
# 
_chem_comp.id                                    A1H6N 
_chem_comp.name                                  "2-[[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 N2 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BAPTA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-26 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        476.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6N 
_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        9ER9 
_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 
A1H6N C13  C1  C 0 1 N N N N N N 25.973 -8.616  4.848  -1.810 -2.603 1.330  C13  A1H6N 1  
A1H6N C17  C2  C 0 1 N N N N N N 21.370 -5.597  3.135  -0.696 2.408  -1.457 C17  A1H6N 2  
A1H6N C20  C3  C 0 1 Y N N N N N 22.613 -6.828  -0.113 2.527  1.868  0.246  C20  A1H6N 3  
A1H6N C21  C4  C 0 1 Y N N N N N 22.725 -5.746  -0.979 2.744  3.070  0.899  C21  A1H6N 4  
A1H6N C22  C5  C 0 1 Y N N N N N 23.172 -5.921  -2.277 3.884  3.247  1.662  C22  A1H6N 5  
A1H6N C24  C6  C 0 1 Y N N N N N 23.383 -8.264  -1.861 4.600  1.023  1.128  C24  A1H6N 6  
A1H6N C28  C7  C 0 1 N N N N N N 25.214 -9.782  0.464  3.958  -1.829 -2.118 C28  A1H6N 7  
A1H6N C01  C8  C 0 1 Y N N N N N 22.801 -7.183  7.751  -4.754 -0.054 -2.850 C01  A1H6N 8  
A1H6N C02  C9  C 0 1 Y N N N N N 21.565 -6.987  7.185  -4.001 0.973  -3.387 C02  A1H6N 9  
A1H6N C03  C10 C 0 1 Y N N N N N 21.435 -6.562  5.863  -2.886 1.443  -2.715 C03  A1H6N 10 
A1H6N C04  C11 C 0 1 Y N N N N N 22.592 -6.351  5.107  -2.522 0.885  -1.502 C04  A1H6N 11 
A1H6N C05  C12 C 0 1 Y N N N N N 23.831 -6.583  5.679  -3.281 -0.151 -0.959 C05  A1H6N 12 
A1H6N C06  C13 C 0 1 Y N N N N N 23.939 -6.958  7.012  -4.397 -0.617 -1.638 C06  A1H6N 13 
A1H6N N07  N1  N 0 1 N N N N N N 25.052 -6.303  4.928  -2.917 -0.719 0.267  N07  A1H6N 14 
A1H6N C08  C14 C 0 1 N N N N N N 25.127 -4.993  4.363  -3.992 -0.567 1.257  C08  A1H6N 15 
A1H6N C09  C15 C 0 1 N N N N N N 25.486 -4.914  2.882  -4.008 0.851  1.767  C09  A1H6N 16 
A1H6N O10  O1  O 0 1 N N N N N N 26.041 -3.854  2.534  -3.158 1.631  1.409  O10  A1H6N 17 
A1H6N O11  O2  O 0 1 N N N N N N 25.182 -5.827  2.065  -4.966 1.247  2.619  O11  A1H6N 18 
A1H6N C12  C16 C 0 1 N N N N N N 26.256 -7.134  4.912  -2.548 -2.132 0.104  C12  A1H6N 19 
A1H6N O14  O3  O 0 1 N N N N N N 26.587 -9.369  5.618  -1.548 -1.823 2.214  O14  A1H6N 20 
A1H6N O15  O4  O 0 1 N N N N N N 25.168 -9.134  4.050  -1.449 -3.891 1.442  O15  A1H6N 21 
A1H6N O16  O5  O 0 1 N N N N N N 22.560 -5.926  3.781  -1.426 1.345  -0.841 O16  A1H6N 22 
A1H6N C18  C17 C 0 1 N N N N N N 21.603 -5.498  1.638  0.493  2.789  -0.573 C18  A1H6N 23 
A1H6N O19  O6  O 0 1 N N N N N N 22.165 -6.715  1.219  1.407  1.693  -0.505 O19  A1H6N 24 
A1H6N C23  C18 C 0 1 Y N N N N N 23.505 -7.186  -2.723 4.809  2.226  1.776  C23  A1H6N 25 
A1H6N C25  C19 C 0 1 Y N N N N N 22.947 -8.078  -0.561 3.461  0.840  0.357  C25  A1H6N 26 
A1H6N N26  N2  N 0 1 N N N N N N 22.775 -9.266  0.302  3.250  -0.375 -0.305 N26  A1H6N 27 
A1H6N C27  C20 C 0 1 N N N N N N 23.793 -10.278 0.466  4.335  -0.653 -1.255 C27  A1H6N 28 
A1H6N O29  O7  O 0 1 N N N N N N 25.563 -8.808  1.140  2.894  -2.380 -1.958 O29  A1H6N 29 
A1H6N O30  O8  O 0 1 N N N N N N 26.082 -10.406 -0.213 4.803  -2.266 -3.065 O30  A1H6N 30 
A1H6N C31  C21 C 0 1 N N N N N N 21.464 -9.516  0.839  3.095  -1.477 0.655  C31  A1H6N 31 
A1H6N C32  C22 C 0 1 N N N N N N 21.402 -9.589  2.342  1.784  -1.329 1.382  C32  A1H6N 32 
A1H6N O33  O9  O 0 1 N N N N N N 22.344 -9.169  3.057  1.053  -0.401 1.128  O33  A1H6N 33 
A1H6N O34  O10 O 0 1 N N N N N N 20.373 -10.052 2.858  1.428  -2.228 2.313  O34  A1H6N 34 
A1H6N H171 H1  H 0 0 N N N N N N 20.619 -6.375  3.336  -0.335 2.083  -2.432 H171 A1H6N 35 
A1H6N H172 H2  H 0 0 N N N N N N 21.006 -4.630  3.512  -1.349 3.273  -1.581 H172 A1H6N 36 
A1H6N H211 H3  H 0 0 N N N N N N 22.460 -4.757  -0.635 2.023  3.869  0.811  H211 A1H6N 37 
A1H6N H221 H4  H 0 0 N N N N N N 23.260 -5.072  -2.939 4.051  4.185  2.170  H221 A1H6N 38 
A1H6N H241 H5  H 0 0 N N N N N N 23.630 -9.257  -2.206 5.324  0.227  1.219  H241 A1H6N 39 
A1H6N H011 H6  H 0 0 N N N N N N 22.879 -7.514  8.776  -5.625 -0.415 -3.375 H011 A1H6N 40 
A1H6N H021 H7  H 0 0 N N N N N N 20.678 -7.165  7.774  -4.283 1.409  -4.333 H021 A1H6N 41 
A1H6N H031 H8  H 0 0 N N N N N N 20.459 -6.399  5.431  -2.300 2.245  -3.138 H031 A1H6N 42 
A1H6N H061 H9  H 0 0 N N N N N N 24.912 -7.072  7.466  -4.990 -1.416 -1.219 H061 A1H6N 43 
A1H6N H081 H10 H 0 0 N N N N N N 25.888 -4.430  4.923  -4.950 -0.796 0.791  H081 A1H6N 44 
A1H6N H082 H11 H 0 0 N N N N N N 24.146 -4.514  4.496  -3.819 -1.251 2.088  H082 A1H6N 45 
A1H6N H1   H12 H 0 1 N N N N N N 25.441 -5.568  1.189  -4.935 2.165  2.919  H1   A1H6N 46 
A1H6N H122 H13 H 0 0 N N N N N N 26.857 -6.857  4.033  -1.907 -2.241 -0.771 H122 A1H6N 47 
A1H6N H121 H14 H 0 0 N N N N N N 26.830 -6.930  5.828  -3.450 -2.730 -0.030 H121 A1H6N 48 
A1H6N H2   H15 H 0 1 N N N N N N 25.160 -10.076 4.174  -0.977 -4.146 2.247  H2   A1H6N 49 
A1H6N H182 H16 H 0 0 N N N N N N 20.648 -5.326  1.119  0.998  3.657  -0.997 H182 A1H6N 50 
A1H6N H181 H17 H 0 0 N N N N N N 22.293 -4.670  1.419  0.139  3.029  0.430  H181 A1H6N 51 
A1H6N H231 H18 H 0 0 N N N N N N 23.857 -7.333  -3.733 5.696  2.368  2.376  H231 A1H6N 52 
A1H6N H271 H19 H 0 0 N N N N N N 23.686 -11.001 -0.356 5.248  -0.883 -0.707 H271 A1H6N 53 
A1H6N H272 H20 H 0 0 N N N N N N 23.614 -10.785 1.425  4.499  0.221  -1.885 H272 A1H6N 54 
A1H6N H3   H21 H 0 1 N N N N N N 26.932 -10.001 -0.089 4.517  -3.023 -3.593 H3   A1H6N 55 
A1H6N H312 H22 H 0 0 N N N N N N 20.798 -8.706  0.508  3.110  -2.427 0.122  H312 A1H6N 56 
A1H6N H311 H23 H 0 0 N N N N N N 21.105 -10.474 0.435  3.914  -1.450 1.373  H311 A1H6N 57 
A1H6N H4   H24 H 0 1 N N N N N N 20.451 -10.020 3.804  0.577  -2.092 2.753  H4   A1H6N 58 
# 
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 
A1H6N C02 C01  DOUB Y N 1  
A1H6N C03 C02  SING Y N 2  
A1H6N C04 C03  DOUB Y N 3  
A1H6N C06 C05  DOUB Y N 4  
A1H6N N07 C05  SING N N 5  
A1H6N C09 C08  SING N N 6  
A1H6N O10 C09  DOUB N N 7  
A1H6N O11 C09  SING N N 8  
A1H6N C08 N07  SING N N 9  
A1H6N C12 N07  SING N N 10 
A1H6N C13 C12  SING N N 11 
A1H6N O14 C13  DOUB N N 12 
A1H6N O15 C13  SING N N 13 
A1H6N C05 C04  SING Y N 14 
A1H6N O16 C04  SING N N 15 
A1H6N C17 O16  SING N N 16 
A1H6N C18 C17  SING N N 17 
A1H6N O19 C18  SING N N 18 
A1H6N C20 O19  SING N N 19 
A1H6N C21 C20  DOUB Y N 20 
A1H6N C22 C21  SING Y N 21 
A1H6N C23 C22  DOUB Y N 22 
A1H6N C24 C23  SING Y N 23 
A1H6N C25 C24  DOUB Y N 24 
A1H6N N26 C25  SING N N 25 
A1H6N C28 C27  SING N N 26 
A1H6N O29 C28  DOUB N N 27 
A1H6N O30 C28  SING N N 28 
A1H6N C27 N26  SING N N 29 
A1H6N C31 N26  SING N N 30 
A1H6N C32 C31  SING N N 31 
A1H6N O33 C32  DOUB N N 32 
A1H6N O34 C32  SING N N 33 
A1H6N C01 C06  SING Y N 34 
A1H6N C20 C25  SING Y N 35 
A1H6N C17 H171 SING N N 36 
A1H6N C17 H172 SING N N 37 
A1H6N C21 H211 SING N N 38 
A1H6N C22 H221 SING N N 39 
A1H6N C24 H241 SING N N 40 
A1H6N C01 H011 SING N N 41 
A1H6N C02 H021 SING N N 42 
A1H6N C03 H031 SING N N 43 
A1H6N C06 H061 SING N N 44 
A1H6N C08 H081 SING N N 45 
A1H6N C08 H082 SING N N 46 
A1H6N O11 H1   SING N N 47 
A1H6N C12 H122 SING N N 48 
A1H6N C12 H121 SING N N 49 
A1H6N O15 H2   SING N N 50 
A1H6N C18 H182 SING N N 51 
A1H6N C18 H181 SING N N 52 
A1H6N C23 H231 SING N N 53 
A1H6N C27 H271 SING N N 54 
A1H6N C27 H272 SING N N 55 
A1H6N O30 H3   SING N N 56 
A1H6N C31 H312 SING N N 57 
A1H6N C31 H311 SING N N 58 
A1H6N O34 H4   SING N N 59 
# 
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 
A1H6N InChI            InChI                1.06  "InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)" 
A1H6N InChIKey         InChI                1.06  FTEDXVNDVHYDQW-UHFFFAOYSA-N                                                                                                                                                  
A1H6N SMILES_CANONICAL CACTVS               3.385 "OC(=O)CN(CC(O)=O)c1ccccc1OCCOc2ccccc2N(CC(O)=O)CC(O)=O"                                                                                                                     
A1H6N SMILES           CACTVS               3.385 "OC(=O)CN(CC(O)=O)c1ccccc1OCCOc2ccccc2N(CC(O)=O)CC(O)=O"                                                                                                                     
A1H6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCCOc2ccccc2N(CC(=O)O)CC(=O)O"                                                                                                                 
A1H6N SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCCOc2ccccc2N(CC(=O)O)CC(=O)O"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H6N 
_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        "2-[[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic 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 
A1H6N "Create component" 2024-03-26 PDBE 
A1H6N "Initial release"  2025-04-02 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H6N 
_pdbx_chem_comp_synonyms.name         BAPTA 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
