data_A1AHG
# 
_chem_comp.id                                    A1AHG 
_chem_comp.name                                  "4-hydroxy-3-{(E)-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl}naphthalene-2,7-disulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H17 N3 O7 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-07 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        555.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AHG 
_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        9AXZ 
_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 
A1AHG N14 N1  N 0 1 N N N N N N 91.133 175.437 142.532 0.615   0.392  -0.002 N14 A1AHG 1  
A1AHG C01 C1  C 0 1 Y N N N N N 88.952 174.815 139.344 4.087   1.479  -0.001 C01 A1AHG 2  
A1AHG C02 C2  C 0 1 Y N N N N N 89.361 175.131 140.706 2.732   1.516  -0.008 C02 A1AHG 3  
A1AHG C03 C3  C 0 1 Y N N N N N 90.775 175.093 141.085 1.975   0.329  0.005  C03 A1AHG 4  
A1AHG C04 C4  C 0 1 Y N N N N N 91.783 174.735 140.088 2.612   -0.913 0.025  C04 A1AHG 5  
A1AHG C05 C5  C 0 1 Y N N N N N 91.363 174.409 138.687 4.019   -0.965 0.033  C05 A1AHG 6  
A1AHG C06 C6  C 0 1 Y N N N N N 89.980 174.449 138.324 4.762   0.242  0.014  C06 A1AHG 7  
A1AHG C07 C7  C 0 1 Y N N N N N 92.384 174.042 137.660 4.700   -2.193 0.054  C07 A1AHG 8  
A1AHG C08 C8  C 0 1 Y N N N N N 91.972 173.727 136.296 6.062   -2.210 0.060  C08 A1AHG 9  
A1AHG C09 C9  C 0 1 Y N N N N N 90.554 173.764 135.929 6.792   -1.024 0.048  C09 A1AHG 10 
A1AHG C10 C10 C 0 1 Y N N N N N 89.558 174.124 136.928 6.165   0.185  0.022  C10 A1AHG 11 
A1AHG C16 C11 C 0 1 Y N N N N N 92.518 175.806 144.458 -1.446  -0.630 0.002  C16 A1AHG 12 
A1AHG C17 C12 C 0 1 Y N N N N N 93.847 175.833 145.049 -2.201  -1.807 0.015  C17 A1AHG 13 
A1AHG C18 C13 C 0 1 Y N N N N N 94.011 176.183 146.454 -3.566  -1.743 0.014  C18 A1AHG 14 
A1AHG C19 C14 C 0 1 Y N N N N N 92.848 176.507 147.265 -4.207  -0.501 -0.001 C19 A1AHG 15 
A1AHG C20 C15 C 0 1 Y N N N N N 91.521 176.481 146.672 -3.453  0.675  -0.014 C20 A1AHG 16 
A1AHG C21 C16 C 0 1 Y N N N N N 91.357 176.131 145.270 -2.088  0.613  -0.012 C21 A1AHG 17 
A1AHG C22 C17 C 0 1 Y N N N N N 93.018 176.895 148.812 -5.682  -0.432 -0.004 C22 A1AHG 18 
A1AHG C24 C18 C 0 1 Y N N N N N 92.430 177.557 151.069 -7.793  -1.233 0.003  C24 A1AHG 19 
A1AHG C25 C19 C 0 1 Y N N N N N 93.862 177.454 151.301 -8.116  0.129  -0.011 C25 A1AHG 20 
A1AHG C27 C20 C 0 1 Y N N N N N 91.527 177.952 152.178 -8.849  -2.172 0.008  C27 A1AHG 21 
A1AHG C28 C21 C 0 1 Y N N N N N 92.070 178.236 153.494 -10.145 -1.756 -0.001 C28 A1AHG 22 
A1AHG C29 C22 C 0 1 Y N N N N N 93.516 178.133 153.730 -10.456 -0.403 -0.016 C29 A1AHG 23 
A1AHG C30 C23 C 0 1 Y N N N N N 94.412 177.741 152.630 -9.450  0.536  -0.020 C30 A1AHG 24 
A1AHG C31 C24 C 0 1 N N N N N N 94.115 178.448 155.181 -11.898 0.038  -0.027 C31 A1AHG 25 
A1AHG N15 N2  N 0 1 N N N N N N 92.322 175.440 142.986 -0.082  -0.694 0.009  N15 A1AHG 26 
A1AHG N23 N3  N 0 1 Y N N N N N 92.001 177.246 149.701 -6.469  -1.456 0.007  N23 A1AHG 27 
A1AHG O13 O1  O 0 1 N N N N N N 93.207 174.691 140.444 1.883   -2.056 0.038  O13 A1AHG 28 
A1AHG O32 O2  O 0 1 N N N N N N 88.515 172.830 134.103 9.011   -1.126 -1.392 O32 A1AHG 29 
A1AHG O33 O3  O 0 1 N N N N N N 89.861 174.685 133.300 8.997   0.152  0.589  O33 A1AHG 30 
A1AHG O34 O4  O 0 1 N N N N N N 91.014 172.356 133.453 8.904   -2.345 0.623  O34 A1AHG 31 
A1AHG O35 O5  O 0 1 N N N N N N 88.322 174.861 143.386 2.803   4.070  0.684  O35 A1AHG 32 
A1AHG O36 O6  O 0 1 N N N N N N 86.631 175.018 141.623 1.860   3.480  -1.394 O36 A1AHG 33 
A1AHG O37 O7  O 0 1 N N N N N N 88.005 177.168 142.207 0.746   2.924  0.773  O37 A1AHG 34 
A1AHG S11 S1  S 0 1 N N N N N N 88.054 175.597 142.010 1.906   3.072  -0.033 S11 A1AHG 35 
A1AHG S12 S2  S 0 1 N N N N N N 90.007 173.359 134.151 8.552   -1.089 0.059  S12 A1AHG 36 
A1AHG S26 S3  S 0 1 Y N N N N N 94.552 176.957 149.715 -6.618  1.056  -0.015 S26 A1AHG 37 
A1AHG H1  H1  H 0 1 N N N N N N 87.907 174.845 139.072 4.651   2.400  -0.011 H1  A1AHG 38 
A1AHG H2  H2  H 0 1 N N N N N N 93.430 174.010 137.928 4.145   -3.120 0.064  H2  A1AHG 39 
A1AHG H3  H3  H 0 1 N N N N N N 92.714 173.466 135.556 6.582   -3.156 0.076  H3  A1AHG 40 
A1AHG H4  H4  H 0 1 N N N N N N 88.512 174.156 136.660 6.745   1.096  0.012  H4  A1AHG 41 
A1AHG H5  H5  H 0 1 N N N N N N 94.711 175.594 144.447 -1.706  -2.767 0.026  H5  A1AHG 42 
A1AHG H6  H6  H 0 1 N N N N N N 94.997 176.202 146.894 -4.149  -2.651 0.024  H6  A1AHG 43 
A1AHG H7  H7  H 0 1 N N N N N N 90.656 176.722 147.273 -3.949  1.635  -0.026 H7  A1AHG 44 
A1AHG H8  H8  H 0 1 N N N N N N 90.370 176.113 144.831 -1.505  1.522  -0.021 H8  A1AHG 45 
A1AHG H9  H9  H 0 1 N N N N N N 90.464 178.028 152.006 -8.626  -3.229 0.019  H9  A1AHG 46 
A1AHG H10 H10 H 0 1 N N N N N N 91.411 178.523 154.300 -10.940 -2.487 0.002  H10 A1AHG 47 
A1AHG H11 H11 H 0 1 N N N N N N 95.476 177.665 152.802 -9.693  1.588  -0.030 H11 A1AHG 48 
A1AHG H12 H12 H 0 1 N N N N N N 94.366 179.517 155.251 -12.250 0.154  0.998  H12 A1AHG 49 
A1AHG H13 H13 H 0 1 N N N N N N 93.368 178.196 155.948 -11.982 0.990  -0.550 H13 A1AHG 50 
A1AHG H14 H14 H 0 1 N N N N N N 95.022 177.847 155.341 -12.503 -0.712 -0.536 H14 A1AHG 51 
A1AHG H15 H15 H 0 1 N N N N N N 93.312 174.920 141.360 1.676   -2.400 -0.841 H15 A1AHG 52 
A1AHG H16 H16 H 0 1 N N N N N N 87.981 173.433 133.599 9.971   -1.163 -1.500 H16 A1AHG 53 
A1AHG H17 H17 H 0 1 N N N N N N 87.586 174.297 143.593 2.440   4.966  0.728  H17 A1AHG 54 
# 
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 
A1AHG O33 S12 DOUB N N 1  
A1AHG O34 S12 DOUB N N 2  
A1AHG O32 S12 SING N N 3  
A1AHG S12 C09 SING N N 4  
A1AHG C09 C08 DOUB Y N 5  
A1AHG C09 C10 SING Y N 6  
A1AHG C08 C07 SING Y N 7  
A1AHG C10 C06 DOUB Y N 8  
A1AHG C07 C05 DOUB Y N 9  
A1AHG C06 C05 SING Y N 10 
A1AHG C06 C01 SING Y N 11 
A1AHG C05 C04 SING Y N 12 
A1AHG C01 C02 DOUB Y N 13 
A1AHG C04 O13 SING N N 14 
A1AHG C04 C03 DOUB Y N 15 
A1AHG C02 C03 SING Y N 16 
A1AHG C02 S11 SING N N 17 
A1AHG C03 N14 SING N N 18 
A1AHG O36 S11 DOUB N N 19 
A1AHG S11 O37 DOUB N N 20 
A1AHG S11 O35 SING N N 21 
A1AHG N14 N15 DOUB N N 22 
A1AHG N15 C16 SING N N 23 
A1AHG C16 C17 DOUB Y N 24 
A1AHG C16 C21 SING Y N 25 
A1AHG C17 C18 SING Y N 26 
A1AHG C21 C20 DOUB Y N 27 
A1AHG C18 C19 DOUB Y N 28 
A1AHG C20 C19 SING Y N 29 
A1AHG C19 C22 SING N N 30 
A1AHG C22 N23 DOUB Y N 31 
A1AHG C22 S26 SING Y N 32 
A1AHG N23 C24 SING Y N 33 
A1AHG S26 C25 SING Y N 34 
A1AHG C24 C25 DOUB Y N 35 
A1AHG C24 C27 SING Y N 36 
A1AHG C25 C30 SING Y N 37 
A1AHG C27 C28 DOUB Y N 38 
A1AHG C30 C29 DOUB Y N 39 
A1AHG C28 C29 SING Y N 40 
A1AHG C29 C31 SING N N 41 
A1AHG C01 H1  SING N N 42 
A1AHG C07 H2  SING N N 43 
A1AHG C08 H3  SING N N 44 
A1AHG C10 H4  SING N N 45 
A1AHG C17 H5  SING N N 46 
A1AHG C18 H6  SING N N 47 
A1AHG C20 H7  SING N N 48 
A1AHG C21 H8  SING N N 49 
A1AHG C27 H9  SING N N 50 
A1AHG C28 H10 SING N N 51 
A1AHG C30 H11 SING N N 52 
A1AHG C31 H12 SING N N 53 
A1AHG C31 H13 SING N N 54 
A1AHG C31 H14 SING N N 55 
A1AHG O13 H15 SING N N 56 
A1AHG O32 H16 SING N N 57 
A1AHG O35 H17 SING N N 58 
# 
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 
A1AHG SMILES           ACDLabs              12.01 "O=S(=O)(O)c1ccc2c(O)c(/N=N/c3ccc(cc3)c3nc4ccc(C)cc4s3)c(cc2c1)S(=O)(=O)O"                                                                                                                   
A1AHG InChI            InChI                1.06  "InChI=1S/C24H17N3O7S3/c1-13-2-9-19-20(10-13)35-24(25-19)14-3-5-16(6-4-14)26-27-22-21(37(32,33)34)12-15-11-17(36(29,30)31)7-8-18(15)23(22)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+" 
A1AHG InChIKey         InChI                1.06  QXYINOHLUDLCKU-CYYJNZCTSA-N                                                                                                                                                                  
A1AHG SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2nc(sc2c1)c3ccc(cc3)N=Nc4c(O)c5ccc(cc5cc4[S](O)(=O)=O)[S](O)(=O)=O"                                                                                                                   
A1AHG SMILES           CACTVS               3.385 "Cc1ccc2nc(sc2c1)c3ccc(cc3)N=Nc4c(O)c5ccc(cc5cc4[S](O)(=O)=O)[S](O)(=O)=O"                                                                                                                   
A1AHG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)sc(n2)c3ccc(cc3)/N=N/c4c(cc5cc(ccc5c4O)S(=O)(=O)O)S(=O)(=O)O"                                                                                                                   
A1AHG SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)sc(n2)c3ccc(cc3)N=Nc4c(cc5cc(ccc5c4O)S(=O)(=O)O)S(=O)(=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 
A1AHG "SYSTEMATIC NAME" ACDLabs              12.01 "4-hydroxy-3-{(E)-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl}naphthalene-2,7-disulfonic acid"      
A1AHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(~{E})-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]-4-oxidanyl-naphthalene-2,7-disulfonic 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 
A1AHG "Create component" 2024-03-07 RCSB 
A1AHG "Initial release"  2025-09-10 RCSB 
# 
