data_7WQ
# 
_chem_comp.id                                    7WQ 
_chem_comp.name                                  2-hydroxy-5-methoxybenzaldehyde 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-09 
_chem_comp.pdbx_modified_date                    2017-02-03 
_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                     7WQ 
_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        5U2V 
_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 
7WQ C   C1  C 0 1 N N N 2.823  64.076 162.973 -3.695 -0.207 -0.007 C   7WQ 1  
7WQ O   O1  O 0 1 N N N 3.238  65.445 162.944 -2.490 -0.974 -0.009 O   7WQ 2  
7WQ C1  C2  C 0 1 Y N N 2.526  66.318 162.158 -1.319 -0.284 -0.000 C1  7WQ 3  
7WQ C2  C3  C 0 1 Y N N 1.424  65.879 161.436 -0.117 -0.966 -0.001 C2  7WQ 4  
7WQ C3  C4  C 0 1 Y N N 0.708  66.740 160.618 1.088  -0.253 0.008  C3  7WQ 5  
7WQ C4  C5  C 0 1 Y N N 1.134  68.077 160.536 1.064  1.150  0.018  C4  7WQ 6  
7WQ C5  C6  C 0 1 Y N N 2.230  68.514 161.270 -0.151 1.818  0.019  C5  7WQ 7  
7WQ C6  C7  C 0 1 Y N N 2.931  67.639 162.074 -1.334 1.107  0.004  C6  7WQ 8  
7WQ C7  C8  C 0 1 N N N -0.495 66.270 159.846 2.369  -0.970 0.007  C7  7WQ 9  
7WQ O1  O2  O 0 1 N N N 0.474  68.903 159.697 2.226  1.851  0.028  O1  7WQ 10 
7WQ H1  H1  H 0 1 N N N 3.485  63.506 163.641 -4.554 -0.879 -0.015 H1  7WQ 11 
7WQ H2  H2  H 0 1 N N N 1.789  64.014 163.342 -3.729 0.415  0.887  H2  7WQ 12 
7WQ H3  H3  H 0 1 N N N 2.876  63.655 161.958 -3.723 0.428  -0.893 H3  7WQ 13 
7WQ H4  H4  H 0 1 N N N 1.118  64.846 161.513 -0.108 -2.046 -0.009 H4  7WQ 14 
7WQ H5  H5  H 0 1 N N N 2.536  69.548 161.211 -0.172 2.898  0.027  H5  7WQ 15 
7WQ H6  H6  H 0 1 N N N 3.789  67.982 162.633 -2.277 1.633  0.005  H6  7WQ 16 
7WQ H7  H7  H 0 1 N N N -0.915 65.298 160.059 3.297  -0.417 0.014  H7  7WQ 17 
7WQ H10 H10 H 0 1 N N N -0.204 68.417 159.242 2.566  2.061  -0.853 H10 7WQ 18 
7WQ O2  O3  O 0 1 N Y N -1.035 67.006 158.934 2.386  -2.183 -0.001 O2  7WQ 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 
7WQ O1 C4  SING N N 1  
7WQ C7 C3  SING N N 2  
7WQ C4 C3  DOUB Y N 3  
7WQ C4 C5  SING Y N 4  
7WQ C3 C2  SING Y N 5  
7WQ C5 C6  DOUB Y N 6  
7WQ C2 C1  DOUB Y N 7  
7WQ C6 C1  SING Y N 8  
7WQ C1 O   SING N N 9  
7WQ O  C   SING N N 10 
7WQ C  H1  SING N N 11 
7WQ C  H2  SING N N 12 
7WQ C  H3  SING N N 13 
7WQ C2 H4  SING N N 14 
7WQ C5 H5  SING N N 15 
7WQ C6 H6  SING N N 16 
7WQ C7 H7  SING N N 17 
7WQ O1 H10 SING N N 18 
7WQ C7 O2  DOUB 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 
7WQ SMILES           ACDLabs              12.01 "COc1cc(c(cc1)O)C=O"                                      
7WQ InChI            InChI                1.03  "InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3" 
7WQ InChIKey         InChI                1.03  FZHSPPYCNDYIKD-UHFFFAOYSA-N                               
7WQ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(O)c(C=O)c1"                                      
7WQ SMILES           CACTVS               3.385 "COc1ccc(O)c(C=O)c1"                                      
7WQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)C=O)O"                                      
7WQ SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)C=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 
7WQ "SYSTEMATIC NAME" ACDLabs              12.01 2-hydroxy-5-methoxybenzaldehyde   
7WQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 5-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 
7WQ "Create component" 2016-12-09 RCSB 
7WQ "Initial release"  2017-02-08 RCSB 
#