data_4Q6
# 
_chem_comp.id                                    4Q6 
_chem_comp.name                                  "(2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H13 Br2 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                     2021-07-07 
_chem_comp.pdbx_modified_date                    2022-07-15 
_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                        535.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4Q6 
_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        7P2X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
4Q6 C3  C1  C  0 1 Y N N -19.887 -18.945 5.145  6.307  -0.105 -0.749 C3  4Q6 1  
4Q6 C4  C2  C  0 1 Y N N -19.191 -17.779 5.355  5.080  -0.660 -0.934 C4  4Q6 2  
4Q6 O2  O1  O  0 1 N N N -21.431 -21.287 4.599  7.879  2.886  0.469  O2  4Q6 3  
4Q6 C7  C3  C  0 1 Y N N -21.893 -17.979 6.045  5.289  1.887  0.152  C7  4Q6 4  
4Q6 O1  O2  O  0 1 N N N -23.125 -20.469 5.761  8.877  1.080  -0.350 O1  4Q6 5  
4Q6 C1  C4  C  0 1 N N N -21.988 -20.368 5.263  7.774  1.772  -0.005 C1  4Q6 6  
4Q6 C2  C5  C  0 1 Y N N -21.236 -19.075 5.480  6.438  1.178  -0.203 C2  4Q6 7  
4Q6 C5  C6  C  0 1 Y N N -19.843 -16.697 5.921  3.907  0.035  -0.584 C5  4Q6 8  
4Q6 C6  C7  C  0 1 Y N N -21.192 -16.798 6.246  4.047  1.315  -0.040 C6  4Q6 9  
4Q6 S1  S1  S  0 1 N N N -21.765 -15.296 6.916  2.408  1.899  0.282  S1  4Q6 10 
4Q6 C8  C8  C  0 1 N N N -20.192 -14.604 6.821  1.611  0.434  -0.313 C8  4Q6 11 
4Q6 N1  N1  N  0 1 N N N -19.822 -13.409 7.190  0.307  0.197  -0.359 N1  4Q6 12 
4Q6 C9  C9  C  0 1 N N N -20.755 -12.499 7.595  -0.559 1.123  0.077  C9  4Q6 13 
4Q6 O3  O3  O  0 1 N N N -21.973 -12.720 7.568  -0.146 2.184  0.516  O3  4Q6 14 
4Q6 C10 C10 C  0 1 Y N N -20.273 -11.344 8.240  -2.004 0.861  0.027  C10 4Q6 15 
4Q6 C11 C11 C  0 1 Y N N -19.000 -11.035 8.717  -3.002 1.719  0.433  C11 4Q6 16 
4Q6 C12 C12 C  0 1 Y N N -19.127 -9.861  9.417  -4.221 1.070  0.209  C12 4Q6 17 
4Q6 BR1 BR1 BR 0 0 N N N -17.735 -8.964  10.258 -5.939 1.769  0.578  BR1 4Q6 18 
4Q6 C13 C13 C  0 1 Y N N -20.436 -9.474  9.384  -3.952 -0.149 -0.319 C13 4Q6 19 
4Q6 BR2 BR2 BR 0 0 N N N -21.240 -7.989  10.161 -5.239 -1.443 -0.814 BR2 4Q6 20 
4Q6 N2  N2  N  0 1 Y N N -21.134 -10.370 8.679  -2.606 -0.285 -0.440 N2  4Q6 21 
4Q6 N3  N3  N  0 1 N N N -19.345 -15.410 6.179  2.604  -0.395 -0.712 N3  4Q6 22 
4Q6 C14 C14 C  0 1 N N N -18.035 -14.935 5.746  2.301  -1.717 -1.267 C14 4Q6 23 
4Q6 C15 C15 C  0 1 Y N N -16.963 -15.820 6.305  2.255  -2.731 -0.153 C15 4Q6 24 
4Q6 C16 C16 C  0 1 Y N N -15.896 -16.229 5.519  3.405  -3.401 0.220  C16 4Q6 25 
4Q6 C17 C17 C  0 1 Y N N -14.955 -17.094 6.036  3.362  -4.331 1.241  C17 4Q6 26 
4Q6 C18 C18 C  0 1 Y N N -15.114 -17.593 7.313  2.170  -4.591 1.890  C18 4Q6 27 
4Q6 C19 C19 C  0 1 Y N N -16.182 -17.207 8.093  1.020  -3.920 1.518  C19 4Q6 28 
4Q6 C20 C20 C  0 1 Y N N -17.119 -16.329 7.582  1.063  -2.987 0.499  C20 4Q6 29 
4Q6 H1  H1  H  0 1 N N N -19.374 -19.788 4.707  7.191  -0.661 -1.021 H1  4Q6 30 
4Q6 H2  H2  H  0 1 N N N -18.149 -17.708 5.082  5.004  -1.651 -1.357 H2  4Q6 31 
4Q6 H3  H3  H  0 1 N N N -22.934 -18.050 6.322  5.371  2.877  0.574  H3  4Q6 32 
4Q6 H4  H4  H  0 1 N N N -23.484 -21.325 5.561  9.730  1.511  -0.202 H4  4Q6 33 
4Q6 H6  H6  H  0 1 N N N -18.095 -11.605 8.566  -2.868 2.708  0.846  H6  4Q6 34 
4Q6 H7  H7  H  0 1 N N N -22.118 -10.336 8.502  -2.146 -1.062 -0.794 H7  4Q6 35 
4Q6 H8  H8  H  0 1 N N N -17.986 -14.951 4.647  1.335  -1.686 -1.771 H8  4Q6 36 
4Q6 H9  H9  H  0 1 N N N -17.883 -13.906 6.105  3.075  -1.997 -1.982 H9  4Q6 37 
4Q6 H10 H10 H  0 1 N N N -15.802 -15.871 4.504  4.337  -3.198 -0.287 H10 4Q6 38 
4Q6 H11 H11 H  0 1 N N N -14.098 -17.380 5.445  4.260  -4.855 1.532  H11 4Q6 39 
4Q6 H12 H12 H  0 1 N N N -14.393 -18.294 7.705  2.136  -5.318 2.688  H12 4Q6 40 
4Q6 H13 H13 H  0 1 N N N -16.286 -17.588 9.098  0.088  -4.123 2.024  H13 4Q6 41 
4Q6 H14 H14 H  0 1 N N N -17.972 -16.041 8.179  0.166  -2.460 0.210  H14 4Q6 42 
# 
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 
4Q6 O2  C1  DOUB N N 1  
4Q6 C3  C4  DOUB Y N 2  
4Q6 C3  C2  SING Y N 3  
4Q6 C1  C2  SING N N 4  
4Q6 C1  O1  SING N N 5  
4Q6 C4  C5  SING Y N 6  
4Q6 C2  C7  DOUB Y N 7  
4Q6 C16 C17 DOUB Y N 8  
4Q6 C16 C15 SING Y N 9  
4Q6 C14 N3  SING N N 10 
4Q6 C14 C15 SING N N 11 
4Q6 C5  N3  SING N N 12 
4Q6 C5  C6  DOUB Y N 13 
4Q6 C17 C18 SING Y N 14 
4Q6 C7  C6  SING Y N 15 
4Q6 N3  C8  SING N N 16 
4Q6 C6  S1  SING N N 17 
4Q6 C15 C20 DOUB Y N 18 
4Q6 C8  S1  SING N N 19 
4Q6 C8  N1  DOUB N N 20 
4Q6 N1  C9  SING N N 21 
4Q6 C18 C19 DOUB Y N 22 
4Q6 O3  C9  DOUB N N 23 
4Q6 C20 C19 SING Y N 24 
4Q6 C9  C10 SING N N 25 
4Q6 C10 N2  SING Y N 26 
4Q6 C10 C11 DOUB Y N 27 
4Q6 N2  C13 SING Y N 28 
4Q6 C11 C12 SING Y N 29 
4Q6 C13 C12 DOUB Y N 30 
4Q6 C13 BR2 SING N N 31 
4Q6 C12 BR1 SING N N 32 
4Q6 C3  H1  SING N N 33 
4Q6 C4  H2  SING N N 34 
4Q6 C7  H3  SING N N 35 
4Q6 O1  H4  SING N N 36 
4Q6 C11 H6  SING N N 37 
4Q6 N2  H7  SING N N 38 
4Q6 C14 H8  SING N N 39 
4Q6 C14 H9  SING N N 40 
4Q6 C16 H10 SING N N 41 
4Q6 C17 H11 SING N N 42 
4Q6 C18 H12 SING N N 43 
4Q6 C19 H13 SING N N 44 
4Q6 C20 H14 SING N N 45 
# 
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 
4Q6 InChI            InChI                1.03  "InChI=1S/C20H13Br2N3O3S/c21-13-9-14(23-17(13)22)18(26)24-20-25(10-11-4-2-1-3-5-11)15-7-6-12(19(27)28)8-16(15)29-20/h1-9,23H,10H2,(H,27,28)/b24-20-" 
4Q6 InChIKey         InChI                1.03  BDKGNCMGGSFVCT-GFMRDNFCSA-N                                                                                                                          
4Q6 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc2N(Cc3ccccc3)C(Sc2c1)=NC(=O)c4[nH]c(Br)c(Br)c4"                                                                                          
4Q6 SMILES           CACTVS               3.385 "OC(=O)c1ccc2N(Cc3ccccc3)C(Sc2c1)=NC(=O)c4[nH]c(Br)c(Br)c4"                                                                                          
4Q6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN\2c3ccc(cc3S/C2=N\C(=O)c4cc(c([nH]4)Br)Br)C(=O)O"                                                                                       
4Q6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2c3ccc(cc3SC2=NC(=O)c4cc(c([nH]4)Br)Br)C(=O)O"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           4Q6 
_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        "(2~{Z})-2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-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 
4Q6 "Create component" 2021-07-07 PDBE 
4Q6 "Initial release"  2022-07-20 RCSB 
# 
