data_A1ICE
# 
_chem_comp.id                                    A1ICE 
_chem_comp.name                                  "4-[(~{Z})-(2-methoxyphenyl)methoxyiminomethyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-23 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        285.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ICE 
_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        9FF6 
_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 
A1ICE C10 C1  C 0 1 N N N N N N 0.315  1.033  -3.924  1.026  2.997  0.007  C10 A1ICE 1  
A1ICE C11 C2  C 0 1 Y N N N N N -0.936 1.189  -3.143  1.946  1.843  -0.020 C11 A1ICE 2  
A1ICE C12 C3  C 0 1 Y N N N N N -2.100 1.633  -3.754  3.328  2.050  0.013  C12 A1ICE 3  
A1ICE C13 C4  C 0 1 Y N N N N N -3.260 1.783  -3.007  4.186  0.974  -0.011 C13 A1ICE 4  
A1ICE C14 C5  C 0 1 Y N N N N N -3.253 1.506  -1.644  3.675  -0.325 -0.070 C14 A1ICE 5  
A1ICE C16 C6  C 0 1 Y N N N N N -0.926 0.917  -1.780  1.436  0.544  -0.073 C16 A1ICE 6  
A1ICE C15 C7  C 0 1 Y N N N N N -2.086 1.065  -1.034  2.293  -0.532 -0.103 C15 A1ICE 7  
A1ICE C01 C8  C 0 1 Y N N N N N -0.179 -2.295 -9.220  -2.046 -2.356 0.341  C01 A1ICE 8  
A1ICE C02 C9  C 0 1 Y N N N N N -0.552 -1.608 -8.069  -1.663 -1.028 0.347  C02 A1ICE 9  
A1ICE C03 C10 C 0 1 Y N N N N N -0.639 -0.221 -8.110  -2.605 -0.035 0.154  C03 A1ICE 10 
A1ICE C04 C11 C 0 1 Y N N N N N -0.376 0.468  -9.277  -3.936 -0.373 -0.045 C04 A1ICE 11 
A1ICE C05 C12 C 0 1 Y N N N N N -0.008 -0.211 -10.432 -4.318 -1.707 -0.049 C05 A1ICE 12 
A1ICE C06 C13 C 0 1 Y N N N N N 0.096  -1.602 -10.398 -3.371 -2.695 0.138  C06 A1ICE 13 
A1ICE C07 C14 C 0 1 N N N N N N -1.041 0.607  -6.910  -2.187 1.413  0.160  C07 A1ICE 14 
A1ICE C17 C15 C 0 1 N N N N N N -4.513 1.647  -0.844  4.595  -1.480 -0.097 C17 A1ICE 15 
A1ICE C21 C16 C 0 1 N N N N N N -0.528 2.704  -10.365 -6.215 0.181  -0.432 C21 A1ICE 16 
A1ICE N09 N1  N 0 1 N N N N N N 0.363  0.506  -5.076  -0.252 2.805  0.062  N09 A1ICE 17 
A1ICE O08 O1  O 0 1 N N N N N N -0.638 0.026  -5.672  -0.763 1.497  0.245  O08 A1ICE 18 
A1ICE O18 O2  O 0 1 N N N N N N -5.141 0.604  -0.549  5.797  -1.300 -0.068 O18 A1ICE 19 
A1ICE O19 O3  O 0 1 N N N N N N -4.920 2.781  -0.513  4.103  -2.733 -0.153 O19 A1ICE 20 
A1ICE O20 O4  O 0 1 N N N N N N -0.507 1.838  -9.224  -4.864 0.602  -0.234 O20 A1ICE 21 
A1ICE H1  H1  H 0 1 N N N N N N 1.237  1.388  -3.487  1.420  4.003  -0.015 H1  A1ICE 22 
A1ICE H2  H2  H 0 1 N N N N N N -2.103 1.862  -4.810  3.722  3.055  0.058  H2  A1ICE 23 
A1ICE H3  H3  H 0 1 N N N N N N -4.170 2.115  -3.485  5.253  1.134  0.014  H3  A1ICE 24 
A1ICE H4  H4  H 0 1 N N N N N N -0.015 0.590  -1.302  0.368  0.384  -0.095 H4  A1ICE 25 
A1ICE H5  H5  H 0 1 N N N N N N -2.082 0.837  0.022   1.899  -1.536 -0.149 H5  A1ICE 26 
A1ICE H6  H6  H 0 1 N N N N N N -0.102 -3.372 -9.201  -1.309 -3.130 0.492  H6  A1ICE 27 
A1ICE H7  H7  H 0 1 N N N N N N -0.771 -2.144 -7.157  -0.627 -0.766 0.501  H7  A1ICE 28 
A1ICE H8  H8  H 0 1 N N N N N N 0.195  0.331  -11.344 -5.352 -1.972 -0.208 H8  A1ICE 29 
A1ICE H9  H9  H 0 1 N N N N N N 0.390  -2.143 -11.286 -3.668 -3.734 0.134  H9  A1ICE 30 
A1ICE H10 H10 H 0 1 N N N N N N -0.577 1.601  -6.998  -2.526 1.892  -0.758 H10 A1ICE 31 
A1ICE H11 H11 H 0 1 N N N N N N -2.136 0.712  -6.908  -2.632 1.916  1.018  H11 A1ICE 32 
A1ICE H12 H12 H 0 1 N N N N N N -0.643 3.746  -10.033 -6.272 -0.454 -1.316 H12 A1ICE 33 
A1ICE H13 H13 H 0 1 N N N N N N 0.414  2.599  -10.922 -6.553 -0.380 0.440  H13 A1ICE 34 
A1ICE H14 H14 H 0 1 N N N N N N -1.372 2.432  -11.016 -6.852 1.055  -0.570 H14 A1ICE 35 
A1ICE H15 H15 H 0 1 N N N N N N -5.735 2.698  -0.032  4.745  -3.456 -0.169 H15 A1ICE 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 
A1ICE C05 C06 DOUB Y N 1  
A1ICE C05 C04 SING Y N 2  
A1ICE C06 C01 SING Y N 3  
A1ICE C21 O20 SING N N 4  
A1ICE C04 O20 SING N N 5  
A1ICE C04 C03 DOUB Y N 6  
A1ICE C01 C02 DOUB Y N 7  
A1ICE C03 C02 SING Y N 8  
A1ICE C03 C07 SING N N 9  
A1ICE C07 O08 SING N N 10 
A1ICE O08 N09 SING N N 11 
A1ICE N09 C10 DOUB N Z 12 
A1ICE C10 C11 SING N N 13 
A1ICE C12 C11 DOUB Y N 14 
A1ICE C12 C13 SING Y N 15 
A1ICE C11 C16 SING Y N 16 
A1ICE C13 C14 DOUB Y N 17 
A1ICE C16 C15 DOUB Y N 18 
A1ICE C14 C15 SING Y N 19 
A1ICE C14 C17 SING N N 20 
A1ICE C17 O18 DOUB N N 21 
A1ICE C17 O19 SING N N 22 
A1ICE C10 H1  SING N N 23 
A1ICE C12 H2  SING N N 24 
A1ICE C13 H3  SING N N 25 
A1ICE C16 H4  SING N N 26 
A1ICE C15 H5  SING N N 27 
A1ICE C01 H6  SING N N 28 
A1ICE C02 H7  SING N N 29 
A1ICE C05 H8  SING N N 30 
A1ICE C06 H9  SING N N 31 
A1ICE C07 H10 SING N N 32 
A1ICE C07 H11 SING N N 33 
A1ICE C21 H12 SING N N 34 
A1ICE C21 H13 SING N N 35 
A1ICE C21 H14 SING N N 36 
A1ICE O19 H15 SING N N 37 
# 
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 
A1ICE InChI            InChI                1.06  "InChI=1S/C16H15NO4/c1-20-15-5-3-2-4-14(15)11-21-17-10-12-6-8-13(9-7-12)16(18)19/h2-10H,11H2,1H3,(H,18,19)/b17-10-" 
A1ICE InChIKey         InChI                1.06  ODQLHMZOMGQUQG-YVLHZVERSA-N                                                                                         
A1ICE SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1CO\N=C/c2ccc(cc2)C(O)=O"                                                                                 
A1ICE SMILES           CACTVS               3.385 "COc1ccccc1CON=Cc2ccc(cc2)C(O)=O"                                                                                   
A1ICE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1CO/N=C\c2ccc(cc2)C(=O)O"                                                                                 
A1ICE SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccccc1CON=Cc2ccc(cc2)C(=O)O"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1ICE 
_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        "4-[(~{Z})-(2-methoxyphenyl)methoxyiminomethyl]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 
A1ICE "Create component" 2024-05-23 PDBE 
A1ICE "Initial release"  2025-06-04 RCSB 
# 
