data_NLV
# 
_chem_comp.id                                    NLV 
_chem_comp.name                                  "4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 Cl N2 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-05-20 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        348.783 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NLV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6P0K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
NLV N12  N1  N  0 1 N N N N N N 23.741 0.958  6.474  2.434  1.689  0.684  N12  NLV 1  
NLV C13  C1  C  0 1 Y N N N N N 22.380 0.953  6.858  2.815  0.356  0.783  C13  NLV 2  
NLV C15  C2  C  0 1 Y N N N N N 20.066 0.744  6.504  4.020  -1.377 1.909  C15  NLV 3  
NLV C17  C3  C  0 1 Y N N N N N 20.910 1.114  8.601  2.715  -1.795 -0.050 C17  NLV 4  
NLV C20  C4  C  0 1 Y N N N N N 26.220 -0.413 8.570  -1.095 1.991  0.459  C20  NLV 5  
NLV C21  C5  C  0 1 Y N N N N N 26.605 -1.156 9.641  -2.313 1.366  0.649  C21  NLV 6  
NLV C05  C6  C  0 1 Y N N N N N 26.284 -0.799 10.949 -2.553 0.130  0.079  C05  NLV 7  
NLV C06  C7  C  0 1 Y N N N N N 25.556 0.367  11.009 -1.574 -0.481 -0.683 C06  NLV 8  
NLV C07  C8  C  0 1 Y N N N N N 25.162 1.106  9.920  -0.356 0.143  -0.873 C07  NLV 9  
NLV C08  C9  C  0 1 Y N N N N N 25.483 0.726  8.613  -0.116 1.380  -0.302 C08  NLV 10 
NLV C14  C10 C  0 1 Y N N N N N 21.310 0.738  6.011  3.649  -0.047 1.821  C14  NLV 11 
NLV C16  C11 C  0 1 Y N N N N N 19.794 0.923  7.823  3.544  -2.263 0.952  C16  NLV 12 
NLV N19  N2  N  0 1 Y N N N N N 22.174 1.139  8.218  2.377  -0.520 -0.108 N19  NLV 13 
NLV O01  O1  O  0 1 N N N N N N 26.804 -0.915 13.482 -3.878 -2.057 0.128  O01  NLV 14 
NLV O03  O2  O  0 1 N N N N N N 27.761 -2.619 12.068 -4.649 -0.129 1.519  O03  NLV 15 
NLV O10  O3  O  0 1 N N N N N N 26.092 1.751  6.399  1.210  3.565  -0.351 O10  NLV 16 
NLV O11  O4  O  0 1 N N N N N N 24.469 2.927  7.850  1.982  1.637  -1.741 O11  NLV 17 
NLV S1   S1  S  0 1 N N N N N N 26.726 -1.704 12.329 -4.105 -0.667 0.322  S1   NLV 18 
NLV S09  S2  S  0 1 N N N N N N 24.964 1.743  7.265  1.437  2.176  -0.545 S09  NLV 19 
NLV CL1  CL1 CL 0 0 N N N N N N 20.680 1.377  10.282 2.116  -2.896 -1.251 CL1  NLV 20 
NLV H121 H1  H  0 0 N N N N N N 24.013 -0.004 6.456  2.749  2.333  1.337  H121 NLV 21 
NLV H151 H2  H  0 0 N N N N N N 19.241 0.600  5.822  4.670  -1.718 2.702  H151 NLV 22 
NLV H201 H3  H  0 0 N N N N N N 26.529 -0.761 7.595  -0.910 2.958  0.901  H201 NLV 23 
NLV H211 H4  H  0 0 N N N N N N 27.180 -2.055 9.472  -3.078 1.843  1.244  H211 NLV 24 
NLV H061 H5  H  0 0 N N N N N N 25.273 0.729  11.986 -1.761 -1.447 -1.128 H061 NLV 25 
NLV H071 H6  H  0 0 N N N N N N 24.588 2.007  10.078 0.409  -0.334 -1.468 H071 NLV 26 
NLV H141 H7  H  0 0 N N N N N N 21.476 0.566  4.958  4.001  0.668  2.549  H141 NLV 27 
NLV H161 H8  H  0 0 N N N N N N 18.791 0.916  8.224  3.819  -3.307 0.990  H161 NLV 28 
NLV O2   O5  O  0 1 N Y N N N N ?      ?      ?      -5.023 -0.221 -0.806 O2   NLV 29 
NLV H1   H9  H  0 1 N Y N N N N ?      ?      ?      -5.910 -0.604 -0.767 H1   NLV 30 
# 
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 
NLV C14 C15  DOUB Y N 1  
NLV C14 C13  SING Y N 2  
NLV O10 S09  DOUB N N 3  
NLV N12 C13  SING N N 4  
NLV N12 S09  SING N N 5  
NLV C15 C16  SING Y N 6  
NLV C13 N19  DOUB Y N 7  
NLV S09 O11  DOUB N N 8  
NLV S09 C08  SING N N 9  
NLV C16 C17  DOUB Y N 10 
NLV N19 C17  SING Y N 11 
NLV C20 C08  DOUB Y N 12 
NLV C20 C21  SING Y N 13 
NLV C17 CL1  SING N N 14 
NLV C08 C07  SING Y N 15 
NLV C21 C05  DOUB Y N 16 
NLV C07 C06  DOUB Y N 17 
NLV C05 C06  SING Y N 18 
NLV C05 S1   SING N N 19 
NLV O03 S1   DOUB N N 20 
NLV S1  O01  DOUB N N 21 
NLV N12 H121 SING N N 22 
NLV C15 H151 SING N N 23 
NLV C20 H201 SING N N 24 
NLV C21 H211 SING N N 25 
NLV C06 H061 SING N N 26 
NLV C07 H071 SING N N 27 
NLV C14 H141 SING N N 28 
NLV C16 H161 SING N N 29 
NLV S1  O2   SING N N 30 
NLV O2  H1   SING N N 31 
# 
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 
NLV SMILES           ACDLabs              12.01 "N(c1nc(Cl)ccc1)S(c2ccc(cc2)S(=O)(=O)O)(=O)=O"                                                                   
NLV InChI            InChI                1.03  "InChI=1S/C11H9ClN2O5S2/c12-10-2-1-3-11(13-10)14-20(15,16)8-4-6-9(7-5-8)21(17,18)19/h1-7H,(H,13,14)(H,17,18,19)" 
NLV InChIKey         InChI                1.03  AOXDXPJHIZMZOS-UHFFFAOYSA-N                                                                                      
NLV SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)n2"                                                                 
NLV SMILES           CACTVS               3.385 "O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)n2"                                                                 
NLV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)Cl)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O"                                                                   
NLV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)Cl)NS(=O)(=O)c2ccc(cc2)S(=O)(=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 
NLV "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid" 
NLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(6-chloranylpyridin-2-yl)sulfamoyl]benzenesulfonic 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 
NLV "Create component" 2019-05-20 RCSB 
NLV "Initial release"  2020-03-04 RCSB 
NLV "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NLV 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               S1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OH 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
