data_V1U
# 
_chem_comp.id                                    V1U 
_chem_comp.name                                  "2-(2-methoxyethoxy)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        196.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V1U 
_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        5STT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
V1U C7  C1  C 0 1 Y N N 36.877 -0.468 -22.614 2.930  -0.031 -0.201 C7  V1U 1  
V1U C8  C2  C 0 1 Y N N 36.166 0.441  -23.364 1.601  0.355  -0.008 C8  V1U 2  
V1U C9  C3  C 0 1 N N N 34.804 -0.051 -23.798 1.250  1.783  0.086  C9  V1U 3  
V1U O1  O1  O 0 1 N N N 36.201 2.717  -24.367 -0.690 -0.263 0.284  O1  V1U 4  
V1U C1  C4  C 0 1 N N N 34.893 3.743  -25.965 -3.044 -0.719 0.589  C1  V1U 5  
V1U C5  C5  C 0 1 Y N N 38.764 0.963  -22.545 2.264  -2.333 -0.179 C5  V1U 6  
V1U C6  C6  C 0 1 Y N N 38.164 -0.217 -22.201 3.252  -1.368 -0.288 C6  V1U 7  
V1U C4  C7  C 0 1 Y N N 38.084 1.919  -23.281 0.946  -1.966 0.007  C4  V1U 8  
V1U C3  C8  C 0 1 Y N N 36.779 1.668  -23.690 0.604  -0.625 0.097  C3  V1U 9  
V1U O3  O2  O 0 1 N N N 34.832 -1.116 -24.393 0.093  2.115  0.254  O3  V1U 10 
V1U C2  C9  C 0 1 N N N 34.989 2.502  -25.045 -1.651 -1.316 0.380  C2  V1U 11 
V1U O2  O3  O 0 1 N N N 33.806 0.614  -23.512 2.211  2.722  -0.015 O2  V1U 12 
V1U O   O4  O 0 1 N N N 33.593 4.252  -25.819 -3.419 0.030  -0.570 O   V1U 13 
V1U C   C10 C 0 1 N N N 32.910 4.354  -27.034 -4.711 0.633  -0.478 C   V1U 14 
V1U H1  H1  H 0 1 N N N 36.411 -1.404 -22.343 3.704  0.718  -0.286 H1  V1U 15 
V1U H2  H2  H 0 1 N N N 35.072 3.454  -27.011 -3.763 -1.521 0.751  H2  V1U 16 
V1U H3  H3  H 0 1 N N N 35.633 4.499  -25.661 -3.031 -0.061 1.458  H3  V1U 17 
V1U H4  H4  H 0 1 N N N 39.782 1.152  -22.238 2.525  -3.379 -0.249 H4  V1U 18 
V1U H5  H5  H 0 1 N N N 38.697 -0.946 -21.609 4.279  -1.665 -0.442 H5  V1U 19 
V1U H6  H6  H 0 1 N N N 38.564 2.853  -23.535 0.182  -2.725 0.090  H6  V1U 20 
V1U H7  H7  H 0 1 N N N 34.143 2.461  -24.343 -1.641 -1.903 -0.538 H7  V1U 21 
V1U H8  H8  H 0 1 N N N 35.022 1.573  -25.633 -1.402 -1.959 1.224  H8  V1U 22 
V1U H9  H9  H 0 1 N N N 33.028 0.170  -23.829 1.932  3.645  0.052  H9  V1U 23 
V1U H10 H10 H 0 1 N N N 31.902 4.757  -26.856 -5.465 -0.141 -0.338 H10 V1U 24 
V1U H11 H11 H 0 1 N N N 33.460 5.027  -27.708 -4.733 1.319  0.369  H11 V1U 25 
V1U H12 H12 H 0 1 N N N 32.831 3.358  -27.495 -4.921 1.183  -1.396 H12 V1U 26 
# 
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 
V1U C  O   SING N N 1  
V1U C1 O   SING N N 2  
V1U C1 C2  SING N N 3  
V1U C2 O1  SING N N 4  
V1U O3 C9  DOUB N N 5  
V1U O1 C3  SING N N 6  
V1U C9 O2  SING N N 7  
V1U C9 C8  SING N N 8  
V1U C3 C8  DOUB Y N 9  
V1U C3 C4  SING Y N 10 
V1U C8 C7  SING Y N 11 
V1U C4 C5  DOUB Y N 12 
V1U C7 C6  DOUB Y N 13 
V1U C5 C6  SING Y N 14 
V1U C7 H1  SING N N 15 
V1U C1 H2  SING N N 16 
V1U C1 H3  SING N N 17 
V1U C5 H4  SING N N 18 
V1U C6 H5  SING N N 19 
V1U C4 H6  SING N N 20 
V1U C2 H7  SING N N 21 
V1U C2 H8  SING N N 22 
V1U O2 H9  SING N N 23 
V1U C  H10 SING N N 24 
V1U C  H11 SING N N 25 
V1U C  H12 SING N N 26 
# 
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 
V1U SMILES           ACDLabs              12.01 "O=C(O)c1ccccc1OCCOC"                                                             
V1U InChI            InChI                1.06  "InChI=1S/C10H12O4/c1-13-6-7-14-9-5-3-2-4-8(9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)" 
V1U InChIKey         InChI                1.06  LRIXKEQGKQFQAO-UHFFFAOYSA-N                                                       
V1U SMILES_CANONICAL CACTVS               3.385 "COCCOc1ccccc1C(O)=O"                                                             
V1U SMILES           CACTVS               3.385 "COCCOc1ccccc1C(O)=O"                                                             
V1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCOc1ccccc1C(=O)O"                                                             
V1U SMILES           "OpenEye OEToolkits" 2.0.7 "COCCOc1ccccc1C(=O)O"                                                             
# 
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 
V1U "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2-methoxyethoxy)benzoic acid" 
V1U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(2-methoxyethoxy)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 
V1U "Create component" 2022-08-29 RCSB 
V1U "Initial release"  2022-11-02 RCSB 
# 
