data_VWO
# 
_chem_comp.id                                    VWO 
_chem_comp.name                                  "6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "7-amino-1-naphthol-3-sulfonic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-12 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        239.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VWO 
_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        8OQM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
VWO C7 C1  C 0 1 Y N N N N N -66.600 39.269 -44.101 -1.215 -0.031 -0.050 C7 VWO 1  
VWO C8 C2  C 0 1 Y N N N N N -65.545 40.098 -44.362 -0.370 1.036  -0.054 C8 VWO 2  
VWO C9 C3  C 0 1 Y N N N N N -64.313 39.922 -43.686 1.020  0.825  -0.026 C9 VWO 3  
VWO O1 O1  O 0 1 N N N N N N -68.269 40.967 -45.101 -3.151 1.530  -0.648 O1 VWO 4  
VWO C1 C4  C 0 1 Y N N N N N -62.039 40.593 -43.235 3.258  1.674  -0.003 C1 VWO 5  
VWO C5 C5  C 0 1 Y N N N N N -65.310 38.030 -42.511 0.616  -1.581 0.007  C5 VWO 6  
VWO C6 C6  C 0 1 Y N N N N N -66.482 38.235 -43.185 -0.728 -1.335 -0.020 C6 VWO 7  
VWO C4 C7  C 0 1 Y N N N N N -64.185 38.871 -42.734 1.521  -0.500 0.004  C4 VWO 8  
VWO C3 C8  C 0 1 Y N N N N N -62.954 38.727 -42.050 2.908  -0.714 0.032  C3 VWO 9  
VWO O3 O2  O 0 1 N N N N N N -65.137 37.031 -41.607 1.076  -2.859 0.037  O3 VWO 10 
VWO C2 C9  C 0 1 Y N N N N N -61.901 39.579 -42.291 3.761  0.368  0.028  C2 VWO 11 
VWO N  N1  N 0 1 N N N N N N -60.691 39.397 -41.524 5.142  0.160  0.054  N  VWO 12 
VWO C  C10 C 0 1 Y N N N N N -63.205 40.768 -43.917 1.919  1.906  -0.029 C  VWO 13 
VWO O  O3  O 0 1 N N N N N N -68.095 38.789 -46.153 -3.540 -0.939 -0.608 O  VWO 14 
VWO O2 O4  O 0 1 N N N N N N -69.191 39.019 -44.009 -3.419 0.340  1.369  O2 VWO 15 
VWO S  S1  S 0 1 N N N N N N -68.145 39.539 -44.919 -2.956 0.243  -0.078 S  VWO 16 
VWO H1 H1  H 0 1 N N N N N N -65.651 40.891 -45.087 -0.765 2.040  -0.077 H1 VWO 17 
VWO H2 H2  H 0 1 N N N N N N -61.206 41.253 -43.430 3.944  2.509  -0.005 H2 VWO 18 
VWO H3 H3  H 0 1 N N N N N N -67.325 37.585 -43.002 -1.421 -2.163 -0.019 H3 VWO 19 
VWO H4 H4  H 0 1 N N N N N N -62.839 37.934 -41.326 3.303  -1.718 0.055  H4 VWO 20 
VWO H5 H5  H 0 1 N N N N N N -64.254 37.068 -41.258 1.225  -3.243 -0.838 H5 VWO 21 
VWO H6 H6  H 0 1 N N N N N N -60.801 38.618 -40.907 5.748  0.918  0.051  H6 VWO 22 
VWO H7 H7  H 0 1 N N N N N N -59.926 39.226 -42.145 5.496  -0.743 0.075  H7 VWO 23 
VWO H8 H8  H 0 1 N N N N N N -63.284 41.563 -44.643 1.546  2.919  -0.052 H8 VWO 24 
VWO H9 H9  H 0 1 N N N N N N -69.745 39.735 -43.720 -4.369 0.491  1.468  H9 VWO 25 
# 
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 
VWO O  S  DOUB N N 1  
VWO O1 S  DOUB N N 2  
VWO S  C7 SING N N 3  
VWO S  O2 SING N N 4  
VWO C8 C7 DOUB Y N 5  
VWO C8 C9 SING Y N 6  
VWO C7 C6 SING Y N 7  
VWO C  C9 DOUB Y N 8  
VWO C  C1 SING Y N 9  
VWO C9 C4 SING Y N 10 
VWO C1 C2 DOUB Y N 11 
VWO C6 C5 DOUB Y N 12 
VWO C4 C5 SING Y N 13 
VWO C4 C3 DOUB Y N 14 
VWO C5 O3 SING N N 15 
VWO C2 C3 SING Y N 16 
VWO C2 N  SING N N 17 
VWO C8 H1 SING N N 18 
VWO C1 H2 SING N N 19 
VWO C6 H3 SING N N 20 
VWO C3 H4 SING N N 21 
VWO O3 H5 SING N N 22 
VWO N  H6 SING N N 23 
VWO N  H7 SING N N 24 
VWO C  H8 SING N N 25 
VWO O2 H9 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 
VWO InChI            InChI                1.06  "InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)" 
VWO InChIKey         InChI                1.06  HBZVNWNSRNTWPS-UHFFFAOYSA-N                                                                 
VWO SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2cc(cc(O)c2c1)[S](O)(=O)=O"                                                          
VWO SMILES           CACTVS               3.385 "Nc1ccc2cc(cc(O)c2c1)[S](O)(=O)=O"                                                          
VWO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc(cc2O)S(=O)(=O)O)N"                                                            
VWO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc(cc2O)S(=O)(=O)O)N"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           VWO 
_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        "6-azanyl-4-oxidanyl-naphthalene-2-sulfonic 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 
VWO "Create component" 2023-04-12 PDBE 
VWO "Initial release"  2024-01-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      VWO 
_pdbx_chem_comp_synonyms.name         "7-amino-1-naphthol-3-sulfonic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
