data_A1CL8
# 
_chem_comp.id                                    A1CL8 
_chem_comp.name                                  "(2P)-2-(2-carbamamido-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-05 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        303.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CL8 
_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        7IK2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CL8 N1  N1  N 0 1 N N N N N N 3.233  -10.640 14.894 4.453  0.615  -0.408 N1  A1CL8 1  
A1CL8 C4  C1  C 0 1 Y N N N N N 7.741  -10.242 11.061 -0.946 -1.675 0.752  C4  A1CL8 2  
A1CL8 C5  C2  C 0 1 Y N N N N N 6.405  -10.539 11.282 0.399  -1.676 0.931  C5  A1CL8 3  
A1CL8 C6  C3  C 0 1 Y N N N N N 5.876  -10.429 12.566 1.218  -0.733 0.267  C6  A1CL8 4  
A1CL8 C7  C4  C 0 1 Y N N N N N 4.406  -10.464 14.208 3.097  0.346  -0.368 C7  A1CL8 5  
A1CL8 C8  C5  C 0 1 N N N N N N 2.098  -11.305 14.461 5.311  -0.130 0.317  C8  A1CL8 6  
A1CL8 C10 C6  C 0 1 Y N N N N N 8.043  -9.673  13.387 -0.763 0.202  -0.764 C10 A1CL8 7  
A1CL8 C13 C7  C 0 1 N N N N N N 12.373 -9.308  12.002 -5.267 -0.099 -0.263 C13 A1CL8 8  
A1CL8 O2  O1  O 0 1 N N N N N N 1.945  -11.671 13.283 4.892  -1.036 1.010  O2  A1CL8 9  
A1CL8 N2  N2  N 0 1 N N N N N N 1.175  -11.392 15.411 6.633  0.129  0.273  N2  A1CL8 10 
A1CL8 N   N3  N 0 1 Y N N N N N 4.557  -10.715 12.941 2.554  -0.593 0.330  N   A1CL8 11 
A1CL8 S   S1  S 0 1 Y N N N N N 5.797  -9.859  15.070 1.870  1.234  -1.260 S   A1CL8 12 
A1CL8 C9  C8  C 0 1 Y N N N N N 6.697  -9.964  13.596 0.612  0.203  -0.582 C9  A1CL8 13 
A1CL8 C3  C9  C 0 1 Y N N N N N 8.582  -9.848  12.114 -1.552 -0.741 -0.102 C3  A1CL8 14 
A1CL8 C2  C10 C 0 1 N N N N N N 10.030 -9.618  11.855 -3.008 -0.748 -0.291 C2  A1CL8 15 
A1CL8 C11 C11 C 0 1 N N N N N N 10.466 -9.192  10.465 -3.790 -1.870 -0.933 C11 A1CL8 16 
A1CL8 C12 C12 C 0 1 N N N N N N 11.986 -9.185  10.528 -5.257 -1.623 -0.517 C12 A1CL8 17 
A1CL8 C1  C13 C 0 1 N N N N N N 11.093 -9.731  12.686 -3.838 0.248  0.086  C1  A1CL8 18 
A1CL8 C   C14 C 0 1 N N N N N N 11.161 -10.225 14.080 -3.428 1.447  0.717  C   A1CL8 19 
A1CL8 O   O2  O 0 1 N N N N N N 11.046 -9.454  15.042 -2.250 1.637  0.957  O   A1CL8 20 
A1CL8 O1  O3  O 0 1 N N N N N N 11.409 -11.507 14.258 -4.343 2.381  1.053  O1  A1CL8 21 
A1CL8 H3  H1  H 0 1 N N N N N N 3.192  -10.243 15.811 4.788  1.339  -0.962 H3  A1CL8 22 
A1CL8 H1  H2  H 0 1 N N N N N N 8.142  -10.315 10.061 -1.555 -2.403 1.268  H1  A1CL8 23 
A1CL8 H2  H3  H 0 1 N N N N N N 5.777  -10.854 10.462 0.849  -2.404 1.589  H2  A1CL8 24 
A1CL8 H6  H4  H 0 1 N N N N N N 8.660  -9.317  14.199 -1.222 0.927  -1.420 H6  A1CL8 25 
A1CL8 H11 H5  H 0 1 N N N N N N 13.157 -10.067 12.138 -5.577 0.433  -1.162 H11 A1CL8 26 
A1CL8 H12 H6  H 0 1 N N N N N N 12.725 -8.343  12.395 -5.931 0.142  0.567  H12 A1CL8 27 
A1CL8 H4  H7  H 0 1 N N N N N N 0.276  -11.776 15.201 6.967  0.852  -0.281 H4  A1CL8 28 
A1CL8 H5  H8  H 0 1 N N N N N N 1.379  -11.074 16.337 7.250  -0.407 0.795  H5  A1CL8 29 
A1CL8 H7  H9  H 0 1 N N N N N N 10.111 -9.909  9.710  -3.691 -1.829 -2.017 H7  A1CL8 30 
A1CL8 H8  H10 H 0 1 N N N N N N 10.082 -8.189  10.227 -3.445 -2.834 -0.558 H8  A1CL8 31 
A1CL8 H10 H11 H 0 1 N N N N N N 12.392 -10.034 9.959  -5.502 -2.171 0.393  H10 A1CL8 32 
A1CL8 H9  H12 H 0 1 N N N N N N 12.377 -8.245  10.112 -5.940 -1.888 -1.325 H9  A1CL8 33 
A1CL8 H   H13 H 0 1 N N N N N N 11.474 -11.691 15.188 -3.969 3.164  1.479  H   A1CL8 34 
# 
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 
A1CL8 O   C   DOUB N N 1  
A1CL8 O1  C   SING N N 2  
A1CL8 C   C1  SING N N 3  
A1CL8 C1  C2  DOUB N N 4  
A1CL8 C2  C3  SING N N 5  
A1CL8 C3  C4  DOUB Y N 6  
A1CL8 C4  C5  SING Y N 7  
A1CL8 C5  C6  DOUB Y N 8  
A1CL8 C6  N   SING Y N 9  
A1CL8 N   C7  DOUB Y N 10 
A1CL8 C7  N1  SING N N 11 
A1CL8 N1  C8  SING N N 12 
A1CL8 N2  C8  SING N N 13 
A1CL8 C8  O2  DOUB N N 14 
A1CL8 S   C7  SING Y N 15 
A1CL8 C6  C9  SING Y N 16 
A1CL8 C9  S   SING Y N 17 
A1CL8 C10 C9  DOUB Y N 18 
A1CL8 C3  C10 SING Y N 19 
A1CL8 C11 C2  SING N N 20 
A1CL8 C12 C11 SING N N 21 
A1CL8 C13 C12 SING N N 22 
A1CL8 C1  C13 SING N N 23 
A1CL8 N1  H3  SING N N 24 
A1CL8 C4  H1  SING N N 25 
A1CL8 C5  H2  SING N N 26 
A1CL8 C10 H6  SING N N 27 
A1CL8 C13 H11 SING N N 28 
A1CL8 C13 H12 SING N N 29 
A1CL8 N2  H4  SING N N 30 
A1CL8 N2  H5  SING N N 31 
A1CL8 C11 H7  SING N N 32 
A1CL8 C11 H8  SING N N 33 
A1CL8 C12 H10 SING N N 34 
A1CL8 C12 H9  SING N N 35 
A1CL8 O1  H   SING N N 36 
# 
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 
A1CL8 SMILES           ACDLabs              14.52   "O=C(O)C=1CCCC=1c1ccc2nc(NC(N)=O)sc2c1"                                                                                     
A1CL8 InChI            InChI                1.06    "InChI=1S/C14H13N3O3S/c15-13(20)17-14-16-10-5-4-7(6-11(10)21-14)8-2-1-3-9(8)12(18)19/h4-6H,1-3H2,(H,18,19)(H3,15,16,17,20)" 
A1CL8 InChIKey         InChI                1.06    NPDLKNFCGKDZPE-UHFFFAOYSA-N                                                                                                 
A1CL8 SMILES_CANONICAL CACTVS               3.385   "NC(=O)Nc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O"                                                                                    
A1CL8 SMILES           CACTVS               3.385   "NC(=O)Nc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O"                                                                                    
A1CL8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C3=C(CCC3)C(=O)O)sc(n2)NC(=O)N"                                                                                  
A1CL8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C3=C(CCC3)C(=O)O)sc(n2)NC(=O)N"                                                                                  
# 
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 
A1CL8 "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(2-carbamamido-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid"  
A1CL8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[2-(aminocarbonylamino)-1,3-benzothiazol-6-yl]cyclopentene-1-carboxylic 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 
A1CL8 "Create component" 2025-08-05 RCSB 
A1CL8 "Initial release"  2025-08-13 RCSB 
# 
