data_A1LWP
# 
_chem_comp.id                                    A1LWP 
_chem_comp.name                                  "4-(3-methylbut-2-enyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-1,4-benzothiazin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-16 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        371.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWP 
_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        8XQY 
_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 
A1LWP C10 C1  C 0 1 N N N N N N 3.268  -5.383 86.929 -4.012 0.958  0.576  C10 A1LWP 1  
A1LWP C13 C2  C 0 1 N N N N N N 6.016  -5.619 85.817 -5.078 -1.619 -0.122 C13 A1LWP 2  
A1LWP C21 C3  C 0 1 N N N N N N -2.177 -3.335 86.028 3.102  1.178  -1.043 C21 A1LWP 3  
A1LWP C22 C4  C 0 1 N N N N N N -3.388 -4.221 86.291 3.360  2.060  0.151  C22 A1LWP 4  
A1LWP C24 C5  C 0 1 N N N N N N -5.710 -4.908 85.850 1.553  3.499  -0.640 C24 A1LWP 5  
A1LWP C01 C6  C 0 1 Y N N N N N 1.847  -2.541 86.763 -0.728 -0.201 -0.170 C01 A1LWP 6  
A1LWP C02 C7  C 0 1 Y N N N N N 2.313  -1.803 87.839 -0.909 -1.294 0.684  C02 A1LWP 7  
A1LWP C03 C8  C 0 1 Y N N N N N 1.359  -1.224 88.667 0.182  -2.022 1.104  C03 A1LWP 8  
A1LWP C04 C9  C 0 1 Y N N N N N 0.002  -1.403 88.391 1.458  -1.672 0.681  C04 A1LWP 9  
A1LWP C05 C10 C 0 1 Y N N N N N -0.462 -2.149 87.305 1.653  -0.579 -0.170 C05 A1LWP 10 
A1LWP C06 C11 C 0 1 Y N N N N N 0.500  -2.724 86.491 0.555  0.152  -0.594 C06 A1LWP 11 
A1LWP C07 C12 C 0 1 N N N N N N 2.840  -3.187 85.798 -1.895 0.577  -0.627 C07 A1LWP 12 
A1LWP C08 C13 C 0 1 N N N N N N 3.703  -4.404 86.148 -3.253 0.159  -0.246 C08 A1LWP 13 
A1LWP C11 C14 C 0 1 N N N N N N 4.214  -6.541 87.245 -5.398 0.583  1.011  C11 A1LWP 14 
A1LWP C12 C15 C 0 1 N N N N N N 5.658  -6.070 87.218 -6.024 -0.422 0.046  C12 A1LWP 15 
A1LWP C14 C16 C 0 1 N N N N N N 4.946  -4.675 85.287 -3.796 -1.110 -0.743 C14 A1LWP 16 
A1LWP C18 C17 C 0 1 N N N N N N -2.710 -0.348 88.598 3.983  -2.434 -0.198 C18 A1LWP 17 
A1LWP C19 C18 C 0 1 N N N N N N -2.965 -1.460 87.586 3.996  -0.997 -0.638 C19 A1LWP 18 
A1LWP C23 C19 C 0 1 N N N N N N -4.490 -4.028 85.589 2.606  3.110  0.365  C23 A1LWP 19 
A1LWP C25 C20 C 0 1 N N N N N N -4.556 -2.928 84.525 2.792  3.929  1.616  C25 A1LWP 20 
A1LWP N20 N1  N 0 1 N N N N N N -1.897 -2.296 87.022 2.926  -0.207 -0.598 N20 A1LWP 21 
A1LWP O09 O1  O 0 1 N N N N N N 2.947  -2.694 84.718 -1.734 1.564  -1.321 O09 A1LWP 22 
A1LWP O15 O2  O 0 1 N N N N N N 2.203  -5.184 87.818 -3.491 2.115  1.010  O15 A1LWP 23 
A1LWP O16 O3  O 0 1 N N N N N N 5.088  -4.166 84.221 -3.241 -1.724 -1.630 O16 A1LWP 24 
A1LWP O26 O4  O 0 1 N N N N N N -4.103 -1.623 87.287 5.038  -0.532 -1.052 O26 A1LWP 25 
A1LWP S17 S1  S 0 1 N N N N N N -1.173 -0.607 89.515 2.855  -2.609 1.216  S17 A1LWP 26 
A1LWP H2  H2  H 0 1 N N N N N N 6.087  -6.497 85.158 -4.860 -2.058 0.852  H2  A1LWP 27 
A1LWP H3  H3  H 0 1 N N N N N N 6.984  -5.098 85.838 -5.537 -2.366 -0.770 H3  A1LWP 28 
A1LWP H4  H4  H 0 1 N N N N N N -1.293 -3.987 85.968 2.199  1.513  -1.554 H4  A1LWP 29 
A1LWP H5  H5  H 0 1 N N N N N N -2.332 -2.837 85.059 3.948  1.235  -1.727 H5  A1LWP 30 
A1LWP H6  H6  H 0 1 N N N N N N -3.346 -4.997 87.041 4.166  1.827  0.831  H6  A1LWP 31 
A1LWP H7  H7  H 0 1 N N N N N N -5.476 -5.635 86.642 0.642  2.932  -0.450 H7  A1LWP 32 
A1LWP H8  H8  H 0 1 N N N N N N -6.554 -4.279 86.168 1.343  4.565  -0.553 H8  A1LWP 33 
A1LWP H9  H9  H 0 1 N N N N N N -5.979 -5.444 84.928 1.913  3.282  -1.646 H9  A1LWP 34 
A1LWP H10 H10 H 0 1 N N N N N N 3.370  -1.683 88.026 -1.901 -1.565 1.014  H10 A1LWP 35 
A1LWP H11 H11 H 0 1 N N N N N N 1.666  -0.638 89.521 0.045  -2.866 1.763  H11 A1LWP 36 
A1LWP H12 H12 H 0 1 N N N N N N 0.199  -3.318 85.640 0.691  0.996  -1.254 H12 A1LWP 37 
A1LWP H14 H14 H 0 1 N N N N N N 3.981  -6.937 88.245 -5.353 0.142  2.007  H14 A1LWP 38 
A1LWP H15 H15 H 0 1 N N N N N N 4.078  -7.335 86.496 -6.017 1.479  1.044  H15 A1LWP 39 
A1LWP H16 H16 H 0 1 N N N N N N 6.319  -6.897 87.517 -6.180 0.057  -0.920 H16 A1LWP 40 
A1LWP H17 H17 H 0 1 N N N N N N 5.783  -5.230 87.917 -6.980 -0.767 0.441  H17 A1LWP 41 
A1LWP H18 H18 H 0 1 N N N N N N -2.647 0.611  88.063 3.640  -3.064 -1.018 H18 A1LWP 42 
A1LWP H19 H19 H 0 1 N N N N N N -3.548 -0.317 89.310 4.988  -2.736 0.098  H19 A1LWP 43 
A1LWP H20 H20 H 0 1 N N N N N N -3.591 -2.403 84.479 2.153  3.536  2.406  H20 A1LWP 44 
A1LWP H21 H21 H 0 1 N N N N N N -4.775 -3.378 83.546 3.834  3.878  1.933  H21 A1LWP 45 
A1LWP H22 H22 H 0 1 N N N N N N -5.350 -2.213 84.786 2.525  4.967  1.415  H22 A1LWP 46 
A1LWP H23 H23 H 0 1 N N N N N N 2.031  -5.989 88.292 -2.572 2.300  0.771  H23 A1LWP 47 
# 
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 
A1LWP O16 C14 DOUB N N 1  
A1LWP C25 C23 SING N N 2  
A1LWP O09 C07 DOUB N N 3  
A1LWP C14 C13 SING N N 4  
A1LWP C14 C08 SING N N 5  
A1LWP C23 C24 SING N N 6  
A1LWP C23 C22 DOUB N N 7  
A1LWP C07 C08 SING N N 8  
A1LWP C07 C01 SING N N 9  
A1LWP C13 C12 SING N N 10 
A1LWP C21 C22 SING N N 11 
A1LWP C21 N20 SING N N 12 
A1LWP C08 C10 DOUB N N 13 
A1LWP C06 C01 DOUB Y N 14 
A1LWP C06 C05 SING Y N 15 
A1LWP C01 C02 SING Y N 16 
A1LWP C10 C11 SING N N 17 
A1LWP C10 O15 SING N N 18 
A1LWP N20 C05 SING N N 19 
A1LWP N20 C19 SING N N 20 
A1LWP C12 C11 SING N N 21 
A1LWP O26 C19 DOUB N N 22 
A1LWP C05 C04 DOUB Y N 23 
A1LWP C19 C18 SING N N 24 
A1LWP C02 C03 DOUB Y N 25 
A1LWP C04 C03 SING Y N 26 
A1LWP C04 S17 SING N N 27 
A1LWP C18 S17 SING N N 28 
A1LWP C13 H2  SING N N 29 
A1LWP C13 H3  SING N N 30 
A1LWP C21 H4  SING N N 31 
A1LWP C21 H5  SING N N 32 
A1LWP C22 H6  SING N N 33 
A1LWP C24 H7  SING N N 34 
A1LWP C24 H8  SING N N 35 
A1LWP C24 H9  SING N N 36 
A1LWP C02 H10 SING N N 37 
A1LWP C03 H11 SING N N 38 
A1LWP C06 H12 SING N N 39 
A1LWP C11 H14 SING N N 40 
A1LWP C11 H15 SING N N 41 
A1LWP C12 H16 SING N N 42 
A1LWP C12 H17 SING N N 43 
A1LWP C18 H18 SING N N 44 
A1LWP C18 H19 SING N N 45 
A1LWP C25 H20 SING N N 46 
A1LWP C25 H21 SING N N 47 
A1LWP C25 H22 SING N N 48 
A1LWP O15 H23 SING N N 49 
# 
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 
A1LWP InChI            InChI                1.06  "InChI=1S/C20H21NO4S/c1-12(2)8-9-21-14-10-13(6-7-17(14)26-11-18(21)24)20(25)19-15(22)4-3-5-16(19)23/h6-8,10,22H,3-5,9,11H2,1-2H3" 
A1LWP InChIKey         InChI                1.06  HUDLPHGXXZAIFM-UHFFFAOYSA-N                                                                                                       
A1LWP SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCN1C(=O)CSc2ccc(cc12)C(=O)C3=C(O)CCCC3=O"                                                                                 
A1LWP SMILES           CACTVS               3.385 "CC(C)=CCN1C(=O)CSc2ccc(cc12)C(=O)C3=C(O)CCCC3=O"                                                                                 
A1LWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCN1c2cc(ccc2SCC1=O)C(=O)C3=C(CCCC3=O)O)C"                                                                                   
A1LWP SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCN1c2cc(ccc2SCC1=O)C(=O)C3=C(CCCC3=O)O)C"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1LWP 
_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        "4-(3-methylbut-2-enyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-1,4-benzothiazin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LWP "Create component"    2024-01-16 PDBJ 
A1LWP "Modify name"         2024-04-25 PDBJ 
A1LWP "Modify linking type" 2024-04-25 PDBJ 
A1LWP "Modify formula"      2024-04-25 PDBJ 
A1LWP "Initial release"     2025-01-15 RCSB 
# 
