data_TB3
# 
_chem_comp.id                                    TB3 
_chem_comp.name                                  "(2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 Br Cl N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        304.524 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TB3 
_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        7FXP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
TB3 N3   N1  N  0 1 N N N -6.188 7.705 -19.761 -1.545 -1.025 0.864  N3   TB3 1  
TB3 C4   C1  C  0 1 Y N N -3.898 7.202 -20.514 0.170  0.666  1.045  C4   TB3 2  
TB3 C5   C2  C  0 1 Y N N -4.694 7.620 -23.112 1.949  -0.991 -0.284 C5   TB3 3  
TB3 C7   C3  C  0 1 N N N -6.233 7.103 -18.526 -2.559 -0.137 0.866  C7   TB3 4  
TB3 C8   C4  C  0 1 Y N N -3.019 7.066 -21.491 1.462  1.090  0.803  C8   TB3 5  
TB3 C10  C5  C  0 1 N N N -7.358 7.317 -17.717 -3.949 -0.604 1.037  C10  TB3 6  
TB3 C13  C6  C  0 1 N N N -7.418 6.993 -16.409 -4.916 -0.147 0.225  C13  TB3 7  
TB3 C1   C7  C  0 1 Y N N -5.224 7.588 -20.751 -0.238 -0.592 0.621  C1   TB3 8  
TB3 C2   C8  C  0 1 Y N N -5.604 7.817 -22.126 0.657  -1.422 -0.045 C2   TB3 9  
TB3 CL6  CL1 CL 0 0 N N N -7.188 8.188 -22.524 0.153  -2.995 -0.578 CL6  TB3 10 
TB3 C9   C9  C  0 1 Y N N -3.400 7.286 -22.793 2.349  0.265  0.135  C9   TB3 11 
TB3 O11  O1  O  0 1 N N N -5.337 6.301 -18.160 -2.329 1.049  0.725  O11  TB3 12 
TB3 BR12 BR1 BR 0 0 N N N -2.167 7.098 -24.227 4.117  0.850  -0.192 BR12 TB3 13 
TB3 C14  C10 C  0 1 N N N -6.325 6.518 -15.563 -4.629 0.948  -0.720 C14  TB3 14 
TB3 O15  O2  O  0 1 N N N -6.356 5.294 -15.054 -3.624 0.913  -1.402 O15  TB3 15 
TB3 O16  O3  O  0 1 N N N -5.450 7.404 -15.266 -5.481 1.986  -0.828 O16  TB3 16 
TB3 H1   H1  H  0 1 N N N -6.955 8.310 -19.975 -1.722 -1.963 1.036  H1   TB3 17 
TB3 H2   H2  H  0 1 N N N -3.584 7.009 -19.499 -0.522 1.311  1.566  H2   TB3 18 
TB3 H3   H3  H  0 1 N N N -4.986 7.725 -24.146 2.644  -1.633 -0.805 H3   TB3 19 
TB3 H4   H4  H  0 1 N N N -2.001 6.782 -21.267 1.780  2.067  1.136  H4   TB3 20 
TB3 H5   H5  H  0 1 N N N -8.229 7.769 -18.168 -4.188 -1.313 1.816  H5   TB3 21 
TB3 H6   H6  H  0 1 N N N -8.382 7.096 -15.933 -5.904 -0.581 0.265  H6   TB3 22 
TB3 H7   H7  H  0 1 N N N -4.839 7.046 -14.633 -5.250 2.680  -1.461 H7   TB3 23 
# 
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 
TB3 C1  C2   DOUB Y N 1  
TB3 C1  N3   SING N N 2  
TB3 C1  C4   SING Y N 3  
TB3 C2  C5   SING Y N 4  
TB3 C2  CL6  SING N N 5  
TB3 N3  C7   SING N N 6  
TB3 C4  C8   DOUB Y N 7  
TB3 C5  C9   DOUB Y N 8  
TB3 C7  C10  SING N N 9  
TB3 C7  O11  DOUB N N 10 
TB3 C8  C9   SING Y N 11 
TB3 C9  BR12 SING N N 12 
TB3 C10 C13  DOUB N Z 13 
TB3 C13 C14  SING N N 14 
TB3 C14 O15  DOUB N N 15 
TB3 C14 O16  SING N N 16 
TB3 N3  H1   SING N N 17 
TB3 C4  H2   SING N N 18 
TB3 C5  H3   SING N N 19 
TB3 C8  H4   SING N N 20 
TB3 C10 H5   SING N N 21 
TB3 C13 H6   SING N N 22 
TB3 O16 H7   SING N N 23 
# 
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 
TB3 SMILES           ACDLabs              12.01 "Brc1cc(Cl)c(NC(=O)\C=C/C(=O)O)cc1"                                                              
TB3 InChI            InChI                1.06  "InChI=1S/C10H7BrClNO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3-" 
TB3 InChIKey         InChI                1.06  ARCZKZYKNUNGNI-ARJAWSKDSA-N                                                                      
TB3 SMILES_CANONICAL CACTVS               3.385 "OC(=O)\C=C/C(=O)Nc1ccc(Br)cc1Cl"                                                                
TB3 SMILES           CACTVS               3.385 "OC(=O)C=CC(=O)Nc1ccc(Br)cc1Cl"                                                                  
TB3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Br)Cl)NC(=O)/C=C\C(=O)O"                                                              
TB3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Br)Cl)NC(=O)C=CC(=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 
TB3 "SYSTEMATIC NAME" ACDLabs              12.01 "(2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid"                           
TB3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{Z})-4-[(4-bromanyl-2-chloranyl-phenyl)amino]-4-oxidanylidene-but-2-enoic 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 
TB3 "Create component" 2023-05-09 RCSB 
TB3 "Initial release"  2023-06-14 RCSB 
# 
