data_IU7
# 
_chem_comp.id                                    IU7 
_chem_comp.name                                  "3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-14 
_chem_comp.pdbx_modified_date                    2023-06-02 
_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                        368.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IU7 
_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        7YHD 
_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.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 
IU7 O01 O1  O 0 1 N N N 6.563  23.889 8.177  -3.555 1.991  -1.152 O01 IU7 1  
IU7 C02 C1  C 0 1 N N N 6.786  22.670 8.351  -3.606 1.422  -0.080 C02 IU7 2  
IU7 O03 O2  O 0 1 N N N 7.737  22.210 9.088  -3.606 2.136  1.063  O03 IU7 3  
IU7 C04 C2  C 0 1 Y N N 5.871  21.754 7.554  -3.676 -0.052 -0.029 C04 IU7 4  
IU7 C05 C3  C 0 1 Y N N 6.239  21.493 6.241  -4.924 -0.704 -0.040 C05 IU7 5  
IU7 C06 C4  C 0 1 N N N 7.517  22.108 5.632  -6.173 0.084  -0.096 C06 IU7 6  
IU7 O07 O3  O 0 1 N N N 7.455  22.826 4.583  -6.126 1.297  -0.133 O07 IU7 7  
IU7 O08 O4  O 0 1 N N N 8.657  21.900 6.062  -7.365 -0.544 -0.106 O08 IU7 8  
IU7 C09 C5  C 0 1 Y N N 5.442  20.676 5.463  -4.974 -2.094 0.002  C09 IU7 9  
IU7 C10 C6  C 0 1 Y N N 4.292  20.142 6.008  -3.805 -2.831 0.054  C10 IU7 10 
IU7 C11 C7  C 0 1 Y N N 3.926  20.420 7.314  -2.577 -2.198 0.065  C11 IU7 11 
IU7 C12 C8  C 0 1 Y N N 4.721  21.224 8.106  -2.502 -0.811 0.023  C12 IU7 12 
IU7 N13 N1  N 0 1 Y N N 4.315  21.535 9.466  -1.257 -0.176 0.029  N13 IU7 13 
IU7 N14 N2  N 0 1 Y N N 4.471  20.827 10.570 -1.019 1.206  -0.008 N14 IU7 14 
IU7 N15 N3  N 0 1 Y N N 3.944  21.479 11.603 0.254  1.397  0.012  N15 IU7 15 
IU7 C16 C9  C 0 1 Y N N 3.429  22.650 11.199 0.892  0.219  0.060  C16 IU7 16 
IU7 C17 C10 C 0 1 Y N N 2.712  23.740 12.024 2.364  0.032  0.095  C17 IU7 17 
IU7 C18 C11 C 0 1 Y N N 1.469  23.484 12.594 2.904  -1.252 0.140  C18 IU7 18 
IU7 C19 C12 C 0 1 Y N N 0.814  24.466 13.334 4.272  -1.422 0.173  C19 IU7 19 
IU7 C20 C13 C 0 1 Y N N 1.385  25.719 13.510 5.111  -0.317 0.162  C20 IU7 20 
IU7 O21 O5  O 0 1 N N N 0.723  26.715 14.250 6.459  -0.487 0.195  O21 IU7 21 
IU7 C22 C14 C 0 1 N N N -0.663 26.796 14.025 7.263  0.694  0.182  C22 IU7 22 
IU7 C23 C15 C 0 1 N N N -1.224 28.042 14.719 8.742  0.304  0.223  C23 IU7 23 
IU7 N24 N4  N 0 1 N N N -2.387 27.715 15.531 9.092  -0.418 -1.007 N24 IU7 24 
IU7 C25 C16 C 0 1 Y N N 2.626  25.981 12.954 4.576  0.964  0.118  C25 IU7 25 
IU7 C26 C17 C 0 1 Y N N 3.277  25.000 12.206 3.208  1.140  0.079  C26 IU7 26 
IU7 C27 C18 C 0 1 Y N N 3.676  22.673 9.785  -0.035 -0.778 0.078  C27 IU7 27 
IU7 H1  H1  H 0 1 N N N 8.224  22.933 9.465  -3.564 3.098  0.979  H1  IU7 28 
IU7 H2  H2  H 0 1 N N N 9.291  22.334 5.503  -8.155 0.013  -0.143 H2  IU7 29 
IU7 H3  H3  H 0 1 N N N 5.715  20.458 4.441  -5.929 -2.599 -0.005 H3  IU7 30 
IU7 H4  H4  H 0 1 N N N 3.668  19.497 5.407  -3.852 -3.909 0.087  H4  IU7 31 
IU7 H5  H5  H 0 1 N N N 3.013  20.005 7.716  -1.671 -2.784 0.107  H5  IU7 32 
IU7 H6  H6  H 0 1 N N N 1.008  22.516 12.462 2.251  -2.113 0.148  H6  IU7 33 
IU7 H7  H7  H 0 1 N N N -0.148 24.250 13.775 4.691  -2.417 0.207  H7  IU7 34 
IU7 H8  H8  H 0 1 N N N -0.855 26.861 12.944 7.062  1.261  -0.727 H8  IU7 35 
IU7 H9  H9  H 0 1 N N N -1.153 25.899 14.431 7.024  1.305  1.052  H9  IU7 36 
IU7 H10 H10 H 0 1 N N N -0.445 28.474 15.365 9.353  1.204  0.303  H10 IU7 37 
IU7 H11 H11 H 0 1 N N N -1.516 28.777 13.955 8.925  -0.337 1.085  H11 IU7 38 
IU7 H12 H12 H 0 1 N N N -2.731 28.545 15.971 10.065 -0.686 -1.005 H12 IU7 39 
IU7 H13 H13 H 0 1 N N N -3.101 27.326 14.949 8.496  -1.221 -1.138 H13 IU7 40 
IU7 H15 H15 H 0 1 N N N 3.090  26.945 13.100 5.231  1.822  0.111  H15 IU7 41 
IU7 H16 H16 H 0 1 N N N 4.236  25.221 11.760 2.793  2.136  0.040  H16 IU7 42 
IU7 H17 H17 H 0 1 N N N 3.399  23.462 9.102  0.160  -1.839 0.119  H17 IU7 43 
# 
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 
IU7 O07 C06 DOUB N N 1  
IU7 C09 C10 DOUB Y N 2  
IU7 C09 C05 SING Y N 3  
IU7 C06 O08 SING N N 4  
IU7 C06 C05 SING N N 5  
IU7 C10 C11 SING Y N 6  
IU7 C05 C04 DOUB Y N 7  
IU7 C11 C12 DOUB Y N 8  
IU7 C04 C12 SING Y N 9  
IU7 C04 C02 SING N N 10 
IU7 C12 N13 SING N N 11 
IU7 O01 C02 DOUB N N 12 
IU7 C02 O03 SING N N 13 
IU7 N13 C27 SING Y N 14 
IU7 N13 N14 SING Y N 15 
IU7 C27 C16 DOUB Y N 16 
IU7 N14 N15 DOUB Y N 17 
IU7 C16 N15 SING Y N 18 
IU7 C16 C17 SING N N 19 
IU7 C17 C26 DOUB Y N 20 
IU7 C17 C18 SING Y N 21 
IU7 C26 C25 SING Y N 22 
IU7 C18 C19 DOUB Y N 23 
IU7 C25 C20 DOUB Y N 24 
IU7 C19 C20 SING Y N 25 
IU7 C20 O21 SING N N 26 
IU7 C22 O21 SING N N 27 
IU7 C22 C23 SING N N 28 
IU7 C23 N24 SING N N 29 
IU7 O03 H1  SING N N 30 
IU7 O08 H2  SING N N 31 
IU7 C09 H3  SING N N 32 
IU7 C10 H4  SING N N 33 
IU7 C11 H5  SING N N 34 
IU7 C18 H6  SING N N 35 
IU7 C19 H7  SING N N 36 
IU7 C22 H8  SING N N 37 
IU7 C22 H9  SING N N 38 
IU7 C23 H10 SING N N 39 
IU7 C23 H11 SING N N 40 
IU7 N24 H12 SING N N 41 
IU7 N24 H13 SING N N 42 
IU7 C25 H15 SING N N 43 
IU7 C26 H16 SING N N 44 
IU7 C27 H17 SING N N 45 
# 
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 
IU7 InChI            InChI                1.06  "InChI=1S/C18H16N4O5/c19-8-9-27-12-6-4-11(5-7-12)14-10-22(21-20-14)15-3-1-2-13(17(23)24)16(15)18(25)26/h1-7,10H,8-9,19H2,(H,23,24)(H,25,26)" 
IU7 InChIKey         InChI                1.06  TYDFCECEJXFCRZ-UHFFFAOYSA-N                                                                                                                  
IU7 SMILES_CANONICAL CACTVS               3.385 "NCCOc1ccc(cc1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O"                                                                                              
IU7 SMILES           CACTVS               3.385 "NCCOc1ccc(cc1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O"                                                                                              
IU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)n2cc(nn2)c3ccc(cc3)OCCN)C(=O)O)C(=O)O"                                                                                          
IU7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)n2cc(nn2)c3ccc(cc3)OCCN)C(=O)O)C(=O)O"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           IU7 
_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-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic 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 
IU7 "Create component" 2022-07-14 PDBJ 
IU7 "Initial release"  2023-06-07 RCSB 
# 
