data_VTL
# 
_chem_comp.id                                    VTL 
_chem_comp.name                                  "4-(2-hydroxyethyl)-2-methoxyphenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_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                        168.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VTL 
_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        7FM7 
_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 
VTL C7  C1  C 0 1 N N N 25.671 15.089 37.700 2.292  0.046  -0.718 C7  VTL 1  
VTL C8  C2  C 0 1 N N N 25.064 15.934 36.600 3.061  -0.128 0.594  C8  VTL 2  
VTL O1  O1  O 0 1 N N N 29.979 17.682 40.065 -3.101 1.243  0.401  O1  VTL 3  
VTL C1  C3  C 0 1 Y N N 27.692 17.432 39.786 -1.397 -0.371 -0.018 C1  VTL 4  
VTL C5  C4  C 0 1 Y N N 29.168 16.025 38.610 -0.873 1.975  0.000  C5  VTL 5  
VTL C6  C5  C 0 1 Y N N 28.972 17.032 39.474 -1.800 0.953  0.130  C6  VTL 6  
VTL C4  C6  C 0 1 Y N N 28.088 15.423 38.052 0.449  1.678  -0.276 C4  VTL 7  
VTL C3  C7  C 0 1 Y N N 26.823 15.809 38.342 0.850  0.363  -0.417 C3  VTL 8  
VTL C2  C8  C 0 1 Y N N 26.618 16.821 39.218 -0.069 -0.661 -0.289 C2  VTL 9  
VTL O2  O2  O 0 1 N N N 24.288 15.059 35.880 4.428  -0.429 0.308  O2  VTL 10 
VTL O   O3  O 0 1 N N N 27.518 18.403 40.676 -2.303 -1.377 0.109  O   VTL 11 
VTL C   C9  C 0 1 N N N 26.216 18.761 40.950 -1.817 -2.711 -0.056 C   VTL 12 
VTL H1  H1  H 0 1 N N N 24.905 14.881 38.461 2.732  0.862  -1.291 H1  VTL 13 
VTL H2  H2  H 0 1 N N N 26.030 14.141 37.272 2.348  -0.876 -1.297 H2  VTL 14 
VTL H3  H3  H 0 1 N N N 25.850 16.369 35.965 3.005  0.794  1.172  H3  VTL 15 
VTL H4  H4  H 0 1 N N N 24.448 16.740 37.025 2.621  -0.944 1.167  H4  VTL 16 
VTL H5  H5  H 0 1 N N N 29.630 18.356 40.637 -3.647 1.372  -0.386 H5  VTL 17 
VTL H6  H6  H 0 1 N N N 30.168 15.699 38.363 -1.184 3.003  0.114  H6  VTL 18 
VTL H7  H7  H 0 1 N N N 28.242 14.612 37.356 1.170  2.476  -0.377 H7  VTL 19 
VTL H8  H8  H 0 1 N N N 25.615 17.139 39.462 0.247  -1.688 -0.399 H8  VTL 20 
VTL H9  H9  H 0 1 N N N 23.870 15.522 35.164 4.976  -0.553 1.095  H9  VTL 21 
VTL H10 H10 H 0 1 N N N 26.207 19.569 41.696 -1.393 -2.823 -1.054 H10 VTL 22 
VTL H11 H11 H 0 1 N N N 25.730 19.109 40.027 -1.049 -2.913 0.690  H11 VTL 23 
VTL H12 H12 H 0 1 N N N 25.672 17.890 41.345 -2.640 -3.415 0.070  H12 VTL 24 
# 
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 
VTL O2 C8  SING N N 1  
VTL C8 C7  SING N N 2  
VTL C7 C3  SING N N 3  
VTL C4 C3  DOUB Y N 4  
VTL C4 C5  SING Y N 5  
VTL C3 C2  SING Y N 6  
VTL C5 C6  DOUB Y N 7  
VTL C2 C1  DOUB Y N 8  
VTL C6 C1  SING Y N 9  
VTL C6 O1  SING N N 10 
VTL C1 O   SING N N 11 
VTL O  C   SING N N 12 
VTL C7 H1  SING N N 13 
VTL C7 H2  SING N N 14 
VTL C8 H3  SING N N 15 
VTL C8 H4  SING N N 16 
VTL O1 H5  SING N N 17 
VTL C5 H6  SING N N 18 
VTL C4 H7  SING N N 19 
VTL C2 H8  SING N N 20 
VTL O2 H9  SING N N 21 
VTL C  H10 SING N N 22 
VTL C  H11 SING N N 23 
VTL C  H12 SING N N 24 
# 
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 
VTL SMILES           ACDLabs              12.01 "Oc1ccc(cc1OC)CCO"                                                       
VTL InChI            InChI                1.06  "InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3" 
VTL InChIKey         InChI                1.06  XHUBSJRBOQIZNI-UHFFFAOYSA-N                                              
VTL SMILES_CANONICAL CACTVS               3.385 "COc1cc(CCO)ccc1O"                                                       
VTL SMILES           CACTVS               3.385 "COc1cc(CCO)ccc1O"                                                       
VTL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)CCO"                                                       
VTL SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)CCO"                                                       
# 
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 
VTL "SYSTEMATIC NAME" ACDLabs              12.01 "4-(2-hydroxyethyl)-2-methoxyphenol"  
VTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(2-hydroxyethyl)-2-methoxy-phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VTL "Create component" 2022-09-02 RCSB 
VTL "Initial release"  2022-11-02 RCSB 
# 
