data_A1BQD
# 
_chem_comp.id                                    A1BQD 
_chem_comp.name                                  "3-[3-chloro-2-(2-methoxyacetamido)-5-methylphenoxy]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 Cl N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        348.781 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQD 
_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        7HVD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BQD N1  N1  N  0 1 N N N N N N 12.167 14.640 17.599 6.103  0.043  0.720  N1  A1BQD 1  
A1BQD C4  C1  C  0 1 Y N N N N N 8.641  11.268 24.958 -2.959 -1.521 0.213  C4  A1BQD 2  
A1BQD C5  C2  C  0 1 Y N N N N N 9.185  10.173 24.318 -2.491 -2.796 0.473  C5  A1BQD 3  
A1BQD C6  C3  C  0 1 Y N N N N N 10.045 10.328 23.239 -1.138 -3.069 0.397  C6  A1BQD 4  
A1BQD C7  C4  C  0 1 N N N N N N 10.666 9.123  22.571 -0.635 -4.461 0.681  C7  A1BQD 5  
A1BQD C8  C5  C  0 1 Y N N N N N 10.333 11.618 22.805 -0.245 -2.068 0.060  C8  A1BQD 6  
A1BQD C10 C6  C  0 1 Y N N N N N 11.059 14.288 22.180 1.473  -0.146 -0.724 C10 A1BQD 7  
A1BQD C13 C7  C  0 1 Y N N N N N 13.146 14.819 20.453 4.128  -0.846 -1.138 C13 A1BQD 8  
A1BQD C15 C8  C  0 1 N N N N N N 11.534 15.286 18.567 4.814  0.381  0.919  C15 A1BQD 9  
A1BQD O3  O1  O  0 1 N N N N N N 10.720 16.201 18.346 4.504  1.057  1.881  O3  A1BQD 10 
A1BQD C14 C9  C  0 1 Y N N N N N 11.839 14.895 19.989 3.775  -0.070 -0.032 C14 A1BQD 11 
A1BQD C12 C10 C  0 1 Y N N N N N 13.403 14.507 21.778 3.157  -1.265 -2.024 C12 A1BQD 12 
A1BQD C11 C11 C  0 1 Y N N N N N 12.364 14.250 22.653 1.834  -0.918 -1.821 C11 A1BQD 13 
A1BQD C16 C12 C  0 1 Y N N N N N 10.789 14.614 20.859 2.441  0.280  0.171  C16 A1BQD 14 
A1BQD O2  O2  O  0 1 N N N N N N 9.977  14.018 23.014 0.172  0.197  -0.533 O2  A1BQD 15 
A1BQD C9  C13 C  0 1 Y N N N N N 9.761  12.717 23.433 -0.705 -0.788 -0.202 C9  A1BQD 16 
A1BQD CL  CL1 CL 0 0 N N N N N N 7.617  11.001 26.332 -4.659 -1.182 0.310  CL  A1BQD 17 
A1BQD C3  C14 C  0 1 Y N N N N N 8.901  12.567 24.532 -2.068 -0.510 -0.120 C3  A1BQD 18 
A1BQD N   N2  N  0 1 N N N N N N 8.313  13.713 25.178 -2.539 0.783  -0.384 N   A1BQD 19 
A1BQD C2  C15 C  0 1 N N N N N N 9.051  14.755 25.659 -1.806 1.854  -0.019 C2  A1BQD 20 
A1BQD O1  O3  O  0 1 N N N N N N 10.272 14.728 25.787 -0.770 1.701  0.591  O1  A1BQD 21 
A1BQD C1  C16 C  0 1 N N N N N N 8.307  16.036 25.966 -2.276 3.243  -0.369 C1  A1BQD 22 
A1BQD O   O4  O  0 1 N N N N N N 6.920  15.886 25.755 -1.337 4.201  0.122  O   A1BQD 23 
A1BQD C   C17 C  0 1 N N N N N N 6.163  16.844 26.496 -1.691 5.557  -0.158 C   A1BQD 24 
A1BQD H15 H1  H  0 1 N N N N N N 11.999 14.882 16.643 6.784  0.338  1.344  H15 A1BQD 25 
A1BQD H14 H2  H  0 1 N N N N N N 12.813 13.911 17.824 6.349  -0.500 -0.046 H14 A1BQD 26 
A1BQD H6  H3  H  0 1 N N N N N N 8.938  9.180  24.662 -3.185 -3.581 0.737  H6  A1BQD 27 
A1BQD H8  H4  H  0 1 N N N N N N 10.015 8.781  21.753 -0.618 -5.037 -0.244 H8  A1BQD 28 
A1BQD H9  H5  H  0 1 N N N N N N 11.651 9.396  22.166 0.373  -4.406 1.093  H9  A1BQD 29 
A1BQD H7  H6  H  0 1 N N N N N N 10.784 8.315  23.308 -1.295 -4.946 1.400  H7  A1BQD 30 
A1BQD H10 H7  H  0 1 N N N N N N 11.006 11.766 21.974 0.811  -2.285 0.002  H10 A1BQD 31 
A1BQD H13 H8  H  0 1 N N N N N N 13.967 15.004 19.776 5.160  -1.118 -1.299 H13 A1BQD 32 
A1BQD H12 H9  H  0 1 N N N N N N 14.423 14.464 22.130 3.431  -1.865 -2.879 H12 A1BQD 33 
A1BQD H11 H10 H  0 1 N N N N N N 12.564 14.023 23.690 1.078  -1.248 -2.518 H11 A1BQD 34 
A1BQD H16 H11 H  0 1 N N N N N N 9.769  14.650 20.507 2.162  0.880  1.025  H16 A1BQD 35 
A1BQD H5  H12 H  0 1 N N N N N N 7.319  13.746 25.278 -3.391 0.907  -0.830 H5  A1BQD 36 
A1BQD H4  H13 H  0 1 N N N N N N 8.685  16.835 25.312 -2.358 3.336  -1.452 H4  A1BQD 37 
A1BQD H3  H14 H  0 1 N N N N N N 8.482  16.309 27.017 -3.251 3.422  0.086  H3  A1BQD 38 
A1BQD H   H15 H  0 1 N N N N N N 5.091  16.693 26.304 -1.760 5.699  -1.237 H   A1BQD 39 
A1BQD H1  H16 H  0 1 N N N N N N 6.364  16.719 27.570 -2.653 5.785  0.301  H1  A1BQD 40 
A1BQD H2  H17 H  0 1 N N N N N N 6.451  17.859 26.185 -0.928 6.223  0.247  H2  A1BQD 41 
# 
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 
A1BQD C   O   SING N N 1  
A1BQD O   C1  SING N N 2  
A1BQD C1  C2  SING N N 3  
A1BQD O1  C2  DOUB N N 4  
A1BQD C2  N   SING N N 5  
A1BQD N   C3  SING N N 6  
A1BQD C3  C4  DOUB Y N 7  
A1BQD CL  C4  SING N N 8  
A1BQD C4  C5  SING Y N 9  
A1BQD C5  C6  DOUB Y N 10 
A1BQD C7  C6  SING N N 11 
A1BQD C6  C8  SING Y N 12 
A1BQD C8  C9  DOUB Y N 13 
A1BQD C3  C9  SING Y N 14 
A1BQD C9  O2  SING N N 15 
A1BQD O2  C10 SING N N 16 
A1BQD C10 C11 DOUB Y N 17 
A1BQD C11 C12 SING Y N 18 
A1BQD C12 C13 DOUB Y N 19 
A1BQD C13 C14 SING Y N 20 
A1BQD C14 C15 SING N N 21 
A1BQD N1  C15 SING N N 22 
A1BQD C15 O3  DOUB N N 23 
A1BQD C16 C14 DOUB Y N 24 
A1BQD C10 C16 SING Y N 25 
A1BQD N1  H15 SING N N 26 
A1BQD N1  H14 SING N N 27 
A1BQD C5  H6  SING N N 28 
A1BQD C7  H8  SING N N 29 
A1BQD C7  H9  SING N N 30 
A1BQD C7  H7  SING N N 31 
A1BQD C8  H10 SING N N 32 
A1BQD C13 H13 SING N N 33 
A1BQD C12 H12 SING N N 34 
A1BQD C11 H11 SING N N 35 
A1BQD C16 H16 SING N N 36 
A1BQD N   H5  SING N N 37 
A1BQD C1  H4  SING N N 38 
A1BQD C1  H3  SING N N 39 
A1BQD C   H   SING N N 40 
A1BQD C   H1  SING N N 41 
A1BQD C   H2  SING N N 42 
# 
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 
A1BQD SMILES           ACDLabs              14.52   "Clc1cc(C)cc(Oc2cc(ccc2)C(N)=O)c1NC(=O)COC"                                                                                       
A1BQD InChI            InChI                1.06    "InChI=1S/C17H17ClN2O4/c1-10-6-13(18)16(20-15(21)9-23-2)14(7-10)24-12-5-3-4-11(8-12)17(19)22/h3-8H,9H2,1-2H3,(H2,19,22)(H,20,21)" 
A1BQD InChIKey         InChI                1.06    LXRCATLQYMSZTR-UHFFFAOYSA-N                                                                                                       
A1BQD SMILES_CANONICAL CACTVS               3.385   "COCC(=O)Nc1c(Cl)cc(C)cc1Oc2cccc(c2)C(N)=O"                                                                                       
A1BQD SMILES           CACTVS               3.385   "COCC(=O)Nc1c(Cl)cc(C)cc1Oc2cccc(c2)C(N)=O"                                                                                       
A1BQD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c(c(c1)Cl)NC(=O)COC)Oc2cccc(c2)C(=O)N"                                                                                     
A1BQD SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c(c(c1)Cl)NC(=O)COC)Oc2cccc(c2)C(=O)N"                                                                                     
# 
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 
A1BQD "SYSTEMATIC NAME" ACDLabs              14.52   "3-[3-chloro-2-(2-methoxyacetamido)-5-methylphenoxy]benzamide"         
A1BQD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[3-chloranyl-2-(2-methoxyethanoylamino)-5-methyl-phenoxy]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BQD "Create component" 2025-01-13 RCSB 
A1BQD "Initial release"  2025-02-26 RCSB 
# 
