data_VOH
# 
_chem_comp.id                                    VOH 
_chem_comp.name                                  "Veratryl alcohol" 
_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                     2017-09-27 
_chem_comp.pdbx_modified_date                    2018-12-07 
_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                     VOH 
_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        6EL4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
VOH CAB C1  C 0 1 N N N 9.818  6.067 8.014  0.472  3.159  0.000  CAB VOH 1  
VOH OAI O1  O 0 1 N N N 9.456  5.699 9.335  1.240  1.955  -0.057 OAI VOH 2  
VOH CAL C2  C 0 1 Y N N 10.307 4.775 9.848  0.559  0.783  0.051  CAL VOH 3  
VOH CAF C3  C 0 1 Y N N 10.301 3.448 9.448  -0.818 0.792  0.202  CAF VOH 4  
VOH CAJ C4  C 0 1 Y N N 11.214 2.585 10.044 -1.510 -0.401 0.311  CAJ VOH 5  
VOH CAG C5  C 0 1 N N N 11.262 1.299 9.711  -3.007 -0.390 0.476  CAG VOH 6  
VOH OAC O2  O 0 1 N N N 12.551 1.006 9.118  -3.628 -0.423 -0.811 OAC VOH 7  
VOH CAD C6  C 0 1 Y N N 12.097 3.022 11.025 -0.830 -1.604 0.269  CAD VOH 8  
VOH CAE C7  C 0 1 Y N N 12.101 4.340 11.414 0.545  -1.619 0.118  CAE VOH 9  
VOH CAK C8  C 0 1 Y N N 11.195 5.213 10.825 1.243  -0.428 0.003  CAK VOH 10 
VOH OAH O3  O 0 1 N N N 11.127 6.526 11.143 2.594  -0.442 -0.151 OAH VOH 11 
VOH CAA C9  C 0 1 N N N 12.411 7.149 11.103 3.229  -1.722 -0.191 CAA VOH 12 
VOH H1  H1  H 0 1 N N N 9.107  6.815 7.633  1.136  4.018  -0.097 H1  VOH 13 
VOH H2  H2  H 0 1 N N N 10.832 6.493 8.017  -0.253 3.166  -0.813 H2  VOH 14 
VOH H3  H3  H 0 1 N N N 9.796  5.178 7.367  -0.051 3.211  0.955  H3  VOH 15 
VOH H4  H4  H 0 1 N N N 9.609  3.095 8.697  -1.352 1.730  0.236  H4  VOH 16 
VOH H5  H5  H 0 1 N N N 10.465 1.077 8.986  -3.316 -1.262 1.051  H5  VOH 17 
VOH H6  H6  H 0 1 N N N 11.122 0.681 10.610 -3.308 0.517  1.001  H6  VOH 18 
VOH H7  H7  H 0 1 N N N 12.589 0.087 8.879  -4.595 -0.417 -0.781 H7  VOH 19 
VOH H8  H8  H 0 1 N N N 12.782 2.324 11.483 -1.373 -2.533 0.354  H8  VOH 20 
VOH H9  H9  H 0 1 N N N 12.795 4.690 12.163 1.074  -2.560 0.086  H9  VOH 21 
VOH H10 H10 H 0 1 N N N 12.312 8.212 11.367 2.833  -2.298 -1.027 H10 VOH 22 
VOH H11 H11 H 0 1 N N N 13.081 6.654 11.821 4.304  -1.590 -0.317 H11 VOH 23 
VOH H12 H12 H 0 1 N N N 12.830 7.060 10.090 3.035  -2.253 0.741  H12 VOH 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 
VOH CAB OAI SING N N 1  
VOH OAC CAG SING N N 2  
VOH OAI CAL SING N N 3  
VOH CAF CAL DOUB Y N 4  
VOH CAF CAJ SING Y N 5  
VOH CAG CAJ SING N N 6  
VOH CAL CAK SING Y N 7  
VOH CAJ CAD DOUB Y N 8  
VOH CAK OAH SING N N 9  
VOH CAK CAE DOUB Y N 10 
VOH CAD CAE SING Y N 11 
VOH CAA OAH SING N N 12 
VOH CAB H1  SING N N 13 
VOH CAB H2  SING N N 14 
VOH CAB H3  SING N N 15 
VOH CAF H4  SING N N 16 
VOH CAG H5  SING N N 17 
VOH CAG H6  SING N N 18 
VOH OAC H7  SING N N 19 
VOH CAD H8  SING N N 20 
VOH CAE H9  SING N N 21 
VOH CAA H10 SING N N 22 
VOH CAA H11 SING N N 23 
VOH CAA 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 
VOH InChI            InChI                1.03  "InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3" 
VOH InChIKey         InChI                1.03  OEGPRYNGFWGMMV-UHFFFAOYSA-N                                         
VOH SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CO)cc1OC"                                                  
VOH SMILES           CACTVS               3.385 "COc1ccc(CO)cc1OC"                                                  
VOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)CO"                                                  
VOH SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)CO"                                                  
# 
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 
VOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3,4-dimethoxyphenyl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VOH "Create component" 2017-09-27 EBI  
VOH "Initial release"  2018-12-12 RCSB 
# 
