data_V9L
# 
_chem_comp.id                                    V9L 
_chem_comp.name                                  ortho-vanillin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-methoxy-2-oxidanyl-benzaldehyde; 2-hydroxy-3-methoxybenzaldehyde" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-27 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        152.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V9L 
_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        9G8F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
V9L O1 O1 O 0 1 N N N N N N 30.992 -2.087 14.299 0.087  -2.062 0.031  O1 V9L 1  
V9L C1 C1 C 0 1 Y N N N N N 32.311 -2.322 14.095 0.046  -0.706 0.017  C1 V9L 2  
V9L C2 C2 C 0 1 Y N N N N N 32.997 -1.634 13.066 1.237  0.036  0.006  C2 V9L 3  
V9L C3 C3 C 0 1 Y N N N N N 34.365 -1.866 12.844 1.180  1.435  -0.009 C3 V9L 4  
V9L C4 C4 C 0 1 Y N N N N N 35.038 -2.779 13.583 -0.039 2.074  -0.014 C4 V9L 5  
V9L C5 C5 C 0 1 Y N N N N N 34.368 -3.432 14.635 -1.215 1.341  -0.003 C5 V9L 6  
V9L C6 C6 C 0 1 Y N N N N N 33.045 -3.184 14.963 -1.177 -0.043 0.007  C6 V9L 7  
V9L O2 O2 O 0 1 N N N N N N 32.424 -3.868 16.002 -2.336 -0.755 0.011  O2 V9L 8  
V9L C7 C7 C 0 1 N N N N N N 31.141 -3.475 16.550 -3.555 -0.009 0.000  C7 V9L 9  
V9L C8 C8 C 0 1 N N N N N N 32.297 -0.677 12.211 2.535  -0.650 0.011  C8 V9L 10 
V9L O3 O3 O 0 1 N N N N N N 31.122 -0.431 12.369 3.562  -0.005 0.002  O3 V9L 11 
V9L H1 H1 H 0 1 N N N N N N 30.685 -1.441 13.674 0.101  -2.465 -0.848 H1 V9L 12 
V9L H2 H2 H 0 1 N N N N N N 34.884 -1.311 12.077 2.093  2.013  -0.017 H2 V9L 13 
V9L H3 H3 H 0 1 N N N N N N 36.073 -3.003 13.369 -0.080 3.154  -0.026 H3 V9L 14 
V9L H4 H4 H 0 1 N N N N N N 34.912 -4.162 15.215 -2.166 1.852  -0.006 H4 V9L 15 
V9L H5 H5 H 0 1 N N N N N N 30.860 -4.166 17.358 -3.599 0.628  0.883  H5 V9L 16 
V9L H6 H6 H 0 1 N N N N N N 31.211 -2.453 16.950 -3.595 0.609  -0.896 H6 V9L 17 
V9L H7 H7 H 0 1 N N N N N N 30.379 -3.508 15.758 -4.401 -0.697 0.005  H7 V9L 18 
V9L H8 H8 H 0 1 N N N N N N 32.840 -0.179 11.421 2.575  -1.730 0.024  H8 V9L 19 
# 
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 
V9L C8 O3 DOUB N N 1  
V9L C8 C2 SING N N 2  
V9L C3 C2 DOUB Y N 3  
V9L C3 C4 SING Y N 4  
V9L C2 C1 SING Y N 5  
V9L C4 C5 DOUB Y N 6  
V9L C1 O1 SING N N 7  
V9L C1 C6 DOUB Y N 8  
V9L C5 C6 SING Y N 9  
V9L C6 O2 SING N N 10 
V9L O2 C7 SING N N 11 
V9L O1 H1 SING N N 12 
V9L C3 H2 SING N N 13 
V9L C4 H3 SING N N 14 
V9L C5 H4 SING N N 15 
V9L C7 H5 SING N N 16 
V9L C7 H6 SING N N 17 
V9L C7 H7 SING N N 18 
V9L C8 H8 SING N N 19 
# 
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 
V9L InChI            InChI                1.06  "InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3" 
V9L InChIKey         InChI                1.06  JJVNINGBHGBWJH-UHFFFAOYSA-N                               
V9L SMILES_CANONICAL CACTVS               3.385 "COc1cccc(C=O)c1O"                                        
V9L SMILES           CACTVS               3.385 "COc1cccc(C=O)c1O"                                        
V9L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1O)C=O"                                        
V9L SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1O)C=O"                                        
# 
_pdbx_chem_comp_identifier.comp_id           V9L 
_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        3-methoxy-2-oxidanyl-benzaldehyde 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V9L "Create component" 2024-07-26 PDBE 
V9L "Initial release"  2025-06-25 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 V9L 3-methoxy-2-oxidanyl-benzaldehyde PDB     ? 
2 V9L 2-hydroxy-3-methoxybenzaldehyde   PUBCHEM ? 
# 
