data_V1E
# 
_chem_comp.id                                    V1E 
_chem_comp.name                                  "~{N},~{N},4-trimethylbenzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-04-06 
_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                        199.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V1E 
_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        7O3R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
V1E C01 C1  C 0 1 N N N N N N -18.108 -21.154 -2.134 -2.478 1.275  1.464  C01 V1E 1  
V1E C05 C2  C 0 1 Y N N N N N -17.121 -21.055 1.185  0.373  -0.001 -0.313 C05 V1E 2  
V1E C06 C3  C 0 1 Y N N N N N -16.956 -22.026 2.164  1.051  1.196  -0.184 C06 V1E 3  
V1E C07 C4  C 0 1 Y N N N N N -17.782 -22.011 3.275  2.408  1.198  0.079  C07 V1E 4  
V1E C08 C5  C 0 1 Y N N N N N -18.769 -21.034 3.381  3.087  0.001  0.213  C08 V1E 5  
V1E C09 C6  C 0 1 Y N N N N N -18.937 -20.079 2.395  2.409  -1.197 0.084  C09 V1E 6  
V1E C10 C7  C 0 1 Y N N N N N -18.111 -20.090 1.289  1.052  -1.198 -0.179 C10 V1E 7  
V1E C11 C8  C 0 1 N N N N N N -19.695 -20.988 4.591  4.566  0.002  0.499  C11 V1E 8  
V1E C13 C9  C 0 1 N N N N N N -17.074 -23.316 -1.480 -2.478 -1.262 1.475  C13 V1E 9  
V1E N02 N1  N 0 1 N N N N N N -17.016 -21.864 -1.495 -2.135 0.004  0.822  N02 V1E 10 
V1E O04 O1  O 0 1 N N N N N N -15.683 -19.698 -0.663 -1.652 1.244  -1.256 O04 V1E 11 
V1E O12 O2  O 0 1 N N N N N N -14.810 -21.751 -0.068 -1.652 -1.255 -1.245 O12 V1E 12 
V1E S03 S1  S 0 1 N N N N N N -16.082 -21.059 -0.298 -1.359 -0.003 -0.641 S03 V1E 13 
V1E H1  H1  H 0 1 N N N N N N -17.929 -20.071 -2.069 -1.655 1.593  2.104  H1  V1E 14 
V1E H2  H2  H 0 1 N N N N N N -18.170 -21.452 -3.191 -2.656 2.031  0.699  H2  V1E 15 
V1E H3  H3  H 0 1 N N N N N N -19.052 -21.401 -1.627 -3.378 1.147  2.065  H3  V1E 16 
V1E H4  H4  H 0 1 N N N N N N -16.193 -22.783 2.060  0.520  2.131  -0.289 H4  V1E 17 
V1E H5  H5  H 0 1 N N N N N N -17.662 -22.751 4.053  2.938  2.133  0.179  H5  V1E 18 
V1E H6  H6  H 0 1 N N N N N N -19.709 -19.330 2.490  2.939  -2.132 0.189  H6  V1E 19 
V1E H7  H7  H 0 1 N N N N N N -18.235 -19.352 0.510  0.522  -2.134 -0.280 H7  V1E 20 
V1E H8  H8  H 0 1 N N N N N N -20.588 -21.600 4.394  4.728  0.005  1.577  H8  V1E 21 
V1E H9  H9  H 0 1 N N N N N N -19.167 -21.383 5.472  5.021  -0.889 0.066  H9  V1E 22 
V1E H10 H10 H 0 1 N N N N N N -19.998 -19.948 4.781  5.020  0.891  0.061  H10 V1E 23 
V1E H11 H11 H 0 1 N N N N N N -16.186 -23.714 -0.966 -2.980 -1.059 2.421  H11 V1E 24 
V1E H12 H12 H 0 1 N N N N N N -17.981 -23.641 -0.949 -3.141 -1.837 0.828  H12 V1E 25 
V1E H13 H13 H 0 1 N N N N N N -17.099 -23.693 -2.513 -1.568 -1.833 1.662  H13 V1E 26 
# 
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 
V1E C01 N02 SING N N 1  
V1E N02 C13 SING N N 2  
V1E N02 S03 SING N N 3  
V1E O04 S03 DOUB N N 4  
V1E S03 O12 DOUB N N 5  
V1E S03 C05 SING N N 6  
V1E C05 C10 DOUB Y N 7  
V1E C05 C06 SING Y N 8  
V1E C10 C09 SING Y N 9  
V1E C06 C07 DOUB Y N 10 
V1E C09 C08 DOUB Y N 11 
V1E C07 C08 SING Y N 12 
V1E C08 C11 SING N N 13 
V1E C01 H1  SING N N 14 
V1E C01 H2  SING N N 15 
V1E C01 H3  SING N N 16 
V1E C06 H4  SING N N 17 
V1E C07 H5  SING N N 18 
V1E C09 H6  SING N N 19 
V1E C10 H7  SING N N 20 
V1E C11 H8  SING N N 21 
V1E C11 H9  SING N N 22 
V1E C11 H10 SING N N 23 
V1E C13 H11 SING N N 24 
V1E C13 H12 SING N N 25 
V1E C13 H13 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 
V1E InChI            InChI                1.03  "InChI=1S/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3" 
V1E InChIKey         InChI                1.03  WZKOKGOAHBIPCI-UHFFFAOYSA-N                                       
V1E SMILES_CANONICAL CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(C)cc1"                                     
V1E SMILES           CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(C)cc1"                                     
V1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)N(C)C"                                       
V1E SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)N(C)C"                                       
# 
_pdbx_chem_comp_identifier.comp_id           V1E 
_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        "~{N},~{N},4-trimethylbenzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V1E "Create component" 2021-04-06 PDBE 
V1E "Initial release"  2021-06-09 RCSB 
V1E "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            V1E 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_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               C11 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
