data_A1LVA
# 
_chem_comp.id                                    A1LVA 
_chem_comp.name                                  "N-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-chloranyl-phenyl]-2-methoxy-5-methyl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 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                     2023-12-17 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        430.926 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVA 
_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        8XDC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LVA C10 C1  C  0 1 Y N N N N N 111.793 135.260 129.430 -0.756 -2.692 0.480  C10  A1LVA 1  
A1LVA C20 C2  C  0 1 Y N N N N N 118.165 138.241 128.475 2.976  1.438  -0.130 C20  A1LVA 2  
A1LVA C21 C3  C  0 1 Y N N N N N 118.746 139.505 129.085 2.981  2.382  0.886  C21  A1LVA 3  
A1LVA C22 C4  C  0 1 Y N N N N N 118.911 139.612 130.591 3.077  1.977  2.204  C22  A1LVA 4  
A1LVA C24 C5  C  0 1 Y N N N N N 117.917 137.182 130.885 3.162  -0.312 1.498  C24  A1LVA 5  
A1LVA CL1 CL1 CL 0 0 N N N N N N 110.668 135.445 132.067 -3.293 -2.218 1.293  CL12 A1LVA 6  
A1LVA C01 C6  C  0 1 N N N N N N 113.279 136.777 135.227 -4.606 1.379  -1.849 C01  A1LVA 7  
A1LVA C02 C7  C  0 1 N N N N N N 114.523 136.167 135.366 -4.826 1.967  -0.425 C02  A1LVA 8  
A1LVA S03 S1  S  0 1 N N N N N N 115.019 135.944 133.740 -3.332 1.342  0.437  S03  A1LVA 9  
A1LVA N04 N1  N  0 1 N N N N N N 113.594 136.098 132.850 -2.947 0.069  -0.573 N04  A1LVA 10 
A1LVA C05 C8  C  0 1 N N N N N N 112.534 136.343 133.914 -4.001 -0.015 -1.595 C05  A1LVA 11 
A1LVA C06 C9  C  0 1 Y N N N N N 113.405 135.853 131.436 -1.829 -0.763 -0.467 C06  A1LVA 12 
A1LVA C07 C10 C  0 1 Y N N N N N 114.572 135.931 130.464 -0.685 -0.485 -1.201 C07  A1LVA 13 
A1LVA C08 C11 C  0 1 Y N N N N N 114.359 135.670 128.976 0.420  -1.319 -1.100 C08  A1LVA 14 
A1LVA C09 C12 C  0 1 Y N N N N N 112.966 135.330 128.456 0.383  -2.420 -0.254 C09  A1LVA 15 
A1LVA C11 C13 C  0 1 Y N N N N N 112.019 135.520 130.915 -1.862 -1.870 0.374  C11  A1LVA 16 
A1LVA O13 O1  O  0 1 N N N N N N 115.522 134.583 133.581 -3.668 0.741  1.680  O13  A1LVA 17 
A1LVA O14 O2  O  0 1 N N N N N N 115.899 137.059 133.425 -2.248 2.253  0.315  O14  A1LVA 18 
A1LVA N15 N2  N  0 1 N N N N N N 115.476 135.743 128.058 1.574  -1.043 -1.837 N15  A1LVA 19 
A1LVA S16 S2  S  0 1 N N N N N N 117.072 135.590 128.628 3.059  -1.114 -1.109 S16  A1LVA 20 
A1LVA O17 O3  O  0 1 N N N N N N 117.965 135.139 127.572 4.003  -0.672 -2.075 O17  A1LVA 21 
A1LVA C18 C14 C  0 1 Y N N N N N 117.746 137.089 129.371 3.066  0.088  0.179  C18  A1LVA 22 
A1LVA O19 O4  O  0 1 N N N N N N 117.170 134.480 129.565 3.134  -2.383 -0.473 O19  A1LVA 23 
A1LVA C23 C15 C  0 1 Y N N N N N 118.497 138.457 131.491 3.167  0.632  2.509  C23  A1LVA 24 
A1LVA C25 C16 C  0 1 N N N N N N 118.656 138.561 133.001 3.271  0.192  3.947  C25  A1LVA 25 
A1LVA O26 O5  O  0 1 N N N N N N 118.007 138.126 127.099 2.877  1.834  -1.426 O26  A1LVA 26 
A1LVA C27 C17 C  0 1 N N N N N N 118.272 139.310 126.416 2.663  3.227  -1.665 C27  A1LVA 27 
A1LVA H1  H1  H  0 1 N N N N N N 110.803 135.026 129.067 -0.784 -3.551 1.134  H1   A1LVA 28 
A1LVA H2  H2  H  0 1 N N N N N N 119.041 140.326 128.449 2.911  3.433  0.648  H2   A1LVA 29 
A1LVA H3  H3  H  0 1 N N N N N N 119.324 140.511 131.025 3.081  2.711  2.995  H3   A1LVA 30 
A1LVA H4  H4  H  0 1 N N N N N N 117.631 136.356 131.519 3.231  -1.362 1.740  H4   A1LVA 31 
A1LVA H5  H5  H  0 1 N N N N N N 113.422 137.867 135.206 -5.556 1.292  -2.376 H5   A1LVA 32 
A1LVA H6  H6  H  0 1 N N N N N N 112.655 136.505 136.092 -3.912 2.000  -2.415 H6   A1LVA 33 
A1LVA H7  H7  H  0 1 N N N N N N 114.436 135.204 135.890 -4.840 3.057  -0.447 H7   A1LVA 34 
A1LVA H8  H8  H  0 1 N N N N N N 115.225 136.817 135.909 -5.735 1.573  0.027  H8   A1LVA 35 
A1LVA H9  H9  H  0 1 N N N N N N 111.851 137.141 133.588 -4.784 -0.692 -1.252 H9   A1LVA 36 
A1LVA H10 H10 H  0 1 N N N N N N 111.961 135.421 134.094 -3.575 -0.398 -2.523 H10  A1LVA 37 
A1LVA H11 H11 H  0 1 N N N N N N 115.559 136.173 130.830 -0.657 0.373  -1.855 H11  A1LVA 38 
A1LVA H12 H12 H  0 1 N N N N N N 112.811 135.140 127.404 1.245  -3.065 -0.169 H12  A1LVA 39 
A1LVA H13 H13 H  0 1 N N N N N N 115.417 136.633 127.605 1.506  -0.809 -2.776 H13  A1LVA 40 
A1LVA H14 H14 H  0 1 N N N N N N 117.740 138.985 133.438 2.271  0.031  4.351  H14  A1LVA 41 
A1LVA H15 H15 H  0 1 N N N N N N 118.833 137.560 133.421 3.840  -0.736 4.003  H15  A1LVA 42 
A1LVA H16 H16 H  0 1 N N N N N N 119.510 139.213 133.236 3.776  0.964  4.527  H16  A1LVA 43 
A1LVA H17 H17 H  0 1 N N N N N N 118.129 139.151 125.337 1.779  3.557  -1.120 H17  A1LVA 44 
A1LVA H18 H18 H  0 1 N N N N N N 117.586 140.096 126.765 3.531  3.791  -1.324 H18  A1LVA 45 
A1LVA H19 H19 H  0 1 N N N N N N 119.310 139.619 126.607 2.517  3.394  -2.732 H19  A1LVA 46 
# 
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 
A1LVA C27 O26 SING N N 1  
A1LVA O26 C20 SING N N 2  
A1LVA O17 S16 DOUB N N 3  
A1LVA N15 S16 SING N N 4  
A1LVA N15 C08 SING N N 5  
A1LVA C09 C08 DOUB Y N 6  
A1LVA C09 C10 SING Y N 7  
A1LVA C20 C21 DOUB Y N 8  
A1LVA C20 C18 SING Y N 9  
A1LVA S16 C18 SING N N 10 
A1LVA S16 O19 DOUB N N 11 
A1LVA C08 C07 SING Y N 12 
A1LVA C21 C22 SING Y N 13 
A1LVA C18 C24 DOUB Y N 14 
A1LVA C10 C11 DOUB Y N 15 
A1LVA C07 C06 DOUB Y N 16 
A1LVA C22 C23 DOUB Y N 17 
A1LVA C24 C23 SING Y N 18 
A1LVA C11 C06 SING Y N 19 
A1LVA C11 CL1 SING N N 20 
A1LVA C06 N04 SING N N 21 
A1LVA C23 C25 SING N N 22 
A1LVA N04 S03 SING N N 23 
A1LVA N04 C05 SING N N 24 
A1LVA O14 S03 DOUB N N 25 
A1LVA O13 S03 DOUB N N 26 
A1LVA S03 C02 SING N N 27 
A1LVA C05 C01 SING N N 28 
A1LVA C01 C02 SING N N 29 
A1LVA C10 H1  SING N N 30 
A1LVA C21 H2  SING N N 31 
A1LVA C22 H3  SING N N 32 
A1LVA C24 H4  SING N N 33 
A1LVA C01 H5  SING N N 34 
A1LVA C01 H6  SING N N 35 
A1LVA C02 H7  SING N N 36 
A1LVA C02 H8  SING N N 37 
A1LVA C05 H9  SING N N 38 
A1LVA C05 H10 SING N N 39 
A1LVA C07 H11 SING N N 40 
A1LVA C09 H12 SING N N 41 
A1LVA N15 H13 SING N N 42 
A1LVA C25 H14 SING N N 43 
A1LVA C25 H15 SING N N 44 
A1LVA C25 H16 SING N N 45 
A1LVA C27 H17 SING N N 46 
A1LVA C27 H18 SING N N 47 
A1LVA C27 H19 SING N N 48 
# 
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 
A1LVA InChI            InChI                1.06  "InChI=1S/C17H19ClN2O5S2/c1-12-4-7-16(25-2)17(10-12)27(23,24)19-13-5-6-14(18)15(11-13)20-8-3-9-26(20,21)22/h4-7,10-11,19H,3,8-9H2,1-2H3" 
A1LVA InChIKey         InChI                1.06  PNCFQLGARJZZFI-UHFFFAOYSA-N                                                                                                              
A1LVA SMILES_CANONICAL CACTVS               3.385 "COc1ccc(C)cc1[S](=O)(=O)Nc2ccc(Cl)c(c2)N3CCC[S]3(=O)=O"                                                                                 
A1LVA SMILES           CACTVS               3.385 "COc1ccc(C)cc1[S](=O)(=O)Nc2ccc(Cl)c(c2)N3CCC[S]3(=O)=O"                                                                                 
A1LVA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)S(=O)(=O)Nc2ccc(c(c2)N3CCCS3(=O)=O)Cl)OC"                                                                                   
A1LVA SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)S(=O)(=O)Nc2ccc(c(c2)N3CCCS3(=O)=O)Cl)OC"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1LVA 
_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}-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-chloranyl-phenyl]-2-methoxy-5-methyl-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LVA "Create component" 2023-12-17 PDBJ 
A1LVA "Initial release"  2024-12-04 RCSB 
# 
