data_A1EFV
# 
_chem_comp.id                                    A1EFV 
_chem_comp.name                                  "2-[4-(diethylamino)-2-oxidanyl-phenyl]carbonylbenzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-15 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        313.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFV 
_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        9KKE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EFV C10 C1  C 0 1 Y N N N N N 108.923 103.958 84.048 0.088  0.840  -0.019 C10 A1EFV 1  
A1EFV C13 C2  C 0 1 Y N N N N N 108.660 103.386 82.819 -0.168 -0.405 0.567  C13 A1EFV 2  
A1EFV C15 C3  C 0 1 N N N N N N 112.818 101.972 79.403 -4.032 -2.961 -0.140 C15 A1EFV 3  
A1EFV C17 C4  C 0 1 Y N N N N N 106.848 102.984 85.232 2.580  0.562  0.469  C17 A1EFV 4  
A1EFV C20 C5  C 0 1 Y N N N N N 105.964 101.130 86.487 4.110  -1.312 0.405  C20 A1EFV 5  
A1EFV C21 C6  C 0 1 Y N N N N N 105.037 101.662 84.357 4.201  0.260  2.217  C21 A1EFV 6  
A1EFV C22 C7  C 0 1 Y N N N N N 105.052 100.865 85.484 4.668  -0.885 1.595  C22 A1EFV 7  
A1EFV C06 C8  C 0 1 Y N N N N N 110.964 103.598 82.199 -2.513 -0.091 0.201  C06 A1EFV 8  
A1EFV C07 C9  C 0 1 N N N N N N 113.372 103.727 81.496 -4.931 0.234  -0.194 C07 A1EFV 9  
A1EFV C08 C10 C 0 1 N N N N N N 111.657 102.805 79.927 -4.068 -1.869 0.932  C08 A1EFV 10 
A1EFV C09 C11 C 0 1 Y N N N N N 111.232 104.180 83.423 -2.275 1.145  -0.388 C09 A1EFV 11 
A1EFV C11 C12 C 0 1 Y N N N N N 109.678 103.202 81.900 -1.450 -0.860 0.674  C11 A1EFV 12 
A1EFV C12 C13 C 0 1 Y N N N N N 110.215 104.358 84.339 -0.980 1.619  -0.497 C12 A1EFV 13 
A1EFV C14 C14 C 0 1 N N N N N N 114.010 102.811 82.543 -5.445 1.151  0.918  C14 A1EFV 14 
A1EFV C16 C15 C 0 1 N N N N N N 107.805 104.172 85.070 1.469  1.334  -0.129 C16 A1EFV 15 
A1EFV C18 C16 C 0 1 Y N N N N N 106.857 102.184 86.374 3.063  -0.596 -0.169 C18 A1EFV 16 
A1EFV C19 C17 C 0 1 Y N N N N N 105.923 102.717 84.238 3.159  0.981  1.665  C19 A1EFV 17 
A1EFV C23 C18 C 0 1 N N N N N N 107.843 102.416 87.522 2.461  -1.049 -1.441 C23 A1EFV 18 
A1EFV N05 N1  N 0 1 N N N N N N 111.998 103.381 81.211 -3.814 -0.567 0.311  N05 A1EFV 19 
A1EFV O01 O1  O 0 1 N N N N N N 110.499 104.945 85.568 -0.742 2.829  -1.062 O01 A1EFV 20 
A1EFV O02 O2  O 0 1 N N N N N N 107.066 105.295 84.689 1.697  2.376  -0.712 O02 A1EFV 21 
A1EFV O03 O3  O 0 1 N N N N N N 109.076 102.251 87.339 1.621  -0.368 -1.992 O03 A1EFV 22 
A1EFV O04 O4  O 0 1 N N N N N N 107.434 102.750 88.664 2.846  -2.218 -1.989 O04 A1EFV 23 
A1EFV H1  H1  H 0 1 N N N N N N 107.654 103.080 82.574 0.650  -1.007 0.936  H1  A1EFV 24 
A1EFV H2  H2  H 0 1 N N N N N N 112.549 101.539 78.428 -4.220 -3.930 0.321  H2  A1EFV 25 
A1EFV H3  H3  H 0 1 N N N N N N 113.705 102.612 79.288 -4.797 -2.760 -0.889 H3  A1EFV 26 
A1EFV H4  H4  H 0 1 N N N N N N 113.039 101.163 80.115 -3.051 -2.970 -0.617 H4  A1EFV 27 
A1EFV H5  H5  H 0 1 N N N N N N 105.981 100.508 87.370 4.485  -2.201 -0.079 H5  A1EFV 28 
A1EFV H6  H6  H 0 1 N N N N N N 104.331 101.461 83.565 4.645  0.585  3.146  H6  A1EFV 29 
A1EFV H7  H7  H 0 1 N N N N N N 104.358 100.043 85.580 5.475  -1.447 2.042  H7  A1EFV 30 
A1EFV H8  H8  H 0 1 N N N N N N 113.953 103.654 80.565 -5.734 -0.427 -0.520 H8  A1EFV 31 
A1EFV H9  H9  H 0 1 N N N N N N 113.404 104.762 81.868 -4.594 0.839  -1.036 H9  A1EFV 32 
A1EFV H10 H10 H 0 1 N N N N N N 111.437 103.612 79.213 -5.048 -1.860 1.408  H10 A1EFV 33 
A1EFV H11 H11 H 0 1 N N N N N N 110.771 102.163 80.040 -3.302 -2.070 1.681  H11 A1EFV 34 
A1EFV H12 H12 H 0 1 N N N N N N 112.237 104.495 83.663 -3.100 1.738  -0.753 H12 A1EFV 35 
A1EFV H13 H13 H 0 1 N N N N N N 109.464 102.746 80.945 -1.642 -1.822 1.127  H13 A1EFV 36 
A1EFV H14 H14 H 0 1 N N N N N N 115.051 103.122 82.717 -5.782 0.547  1.760  H14 A1EFV 37 
A1EFV H15 H15 H 0 1 N N N N N N 113.444 102.880 83.484 -4.642 1.812  1.244  H15 A1EFV 38 
A1EFV H16 H16 H 0 1 N N N N N N 113.993 101.773 82.180 -6.277 1.747  0.543  H16 A1EFV 39 
A1EFV H18 H18 H 0 1 N N N N N N 105.893 103.341 83.357 2.795  1.868  2.160  H18 A1EFV 40 
A1EFV H19 H19 H 0 1 N N N N N N 109.704 104.999 86.085 -0.599 2.796  -2.018 H19 A1EFV 41 
A1EFV H21 H21 H 0 1 N N N N N N 108.174 102.832 89.254 2.424  -2.473 -2.821 H21 A1EFV 42 
# 
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 
A1EFV C15 C08 SING N N 1  
A1EFV C08 N05 SING N N 2  
A1EFV N05 C07 SING N N 3  
A1EFV N05 C06 SING N N 4  
A1EFV C07 C14 SING N N 5  
A1EFV C11 C06 DOUB Y N 6  
A1EFV C11 C13 SING Y N 7  
A1EFV C06 C09 SING Y N 8  
A1EFV C13 C10 DOUB Y N 9  
A1EFV C09 C12 DOUB Y N 10 
A1EFV C10 C12 SING Y N 11 
A1EFV C10 C16 SING N N 12 
A1EFV C19 C21 DOUB Y N 13 
A1EFV C19 C17 SING Y N 14 
A1EFV C12 O01 SING N N 15 
A1EFV C21 C22 SING Y N 16 
A1EFV O02 C16 DOUB N N 17 
A1EFV C16 C17 SING N N 18 
A1EFV C17 C18 DOUB Y N 19 
A1EFV C22 C20 DOUB Y N 20 
A1EFV C18 C20 SING Y N 21 
A1EFV C18 C23 SING N N 22 
A1EFV O03 C23 DOUB N N 23 
A1EFV C23 O04 SING N N 24 
A1EFV C13 H1  SING N N 25 
A1EFV C15 H2  SING N N 26 
A1EFV C15 H3  SING N N 27 
A1EFV C15 H4  SING N N 28 
A1EFV C20 H5  SING N N 29 
A1EFV C21 H6  SING N N 30 
A1EFV C22 H7  SING N N 31 
A1EFV C07 H8  SING N N 32 
A1EFV C07 H9  SING N N 33 
A1EFV C08 H10 SING N N 34 
A1EFV C08 H11 SING N N 35 
A1EFV C09 H12 SING N N 36 
A1EFV C11 H13 SING N N 37 
A1EFV C14 H14 SING N N 38 
A1EFV C14 H15 SING N N 39 
A1EFV C14 H16 SING N N 40 
A1EFV C19 H18 SING N N 41 
A1EFV O01 H19 SING N N 42 
A1EFV O04 H21 SING N N 43 
# 
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 
A1EFV InChI            InChI                1.06  "InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)" 
A1EFV InChIKey         InChI                1.06  FQNKTJPBXAZUGC-UHFFFAOYSA-N                                                                                             
A1EFV SMILES_CANONICAL CACTVS               3.385 "CCN(CC)c1ccc(c(O)c1)C(=O)c2ccccc2C(O)=O"                                                                               
A1EFV SMILES           CACTVS               3.385 "CCN(CC)c1ccc(c(O)c1)C(=O)c2ccccc2C(O)=O"                                                                               
A1EFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)c1ccc(c(c1)O)C(=O)c2ccccc2C(=O)O"                                                                               
A1EFV SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(CC)c1ccc(c(c1)O)C(=O)c2ccccc2C(=O)O"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EFV 
_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-[4-(diethylamino)-2-oxidanyl-phenyl]carbonylbenzoic 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 
A1EFV "Create component" 2024-11-15 PDBC 
A1EFV "Initial release"  2025-05-21 RCSB 
# 
