data_A1AG6
# 
_chem_comp.id                                    A1AG6 
_chem_comp.name                                  "7-[3-chloro-4-(cyclobutylmethoxy)benzene-1-sulfonamido]-2-methyl-2H-indazole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 Cl N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        449.908 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AG6 
_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        9AV8 
_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 
A1AG6 C4   C1  C  0 1 Y N N N N N 43.070 25.660 72.023 -3.331 1.285  0.597  C4   A1AG6 1  
A1AG6 N2   N1  N  0 1 Y N N N N N 44.370 25.807 73.810 -3.562 0.710  2.692  N2   A1AG6 2  
A1AG6 C7   C2  C  0 1 Y N N N N N 41.834 23.389 70.930 -2.499 -0.320 -1.590 C7   A1AG6 3  
A1AG6 C6   C3  C  0 1 Y N N N N N 41.573 24.643 70.409 -2.813 1.011  -1.793 C6   A1AG6 4  
A1AG6 C9   C4  C  0 1 Y N N N N N 43.330 24.387 72.569 -2.996 -0.134 0.807  C9   A1AG6 5  
A1AG6 C20  C5  C  0 1 Y N N N N N 40.331 20.585 72.479 1.258  -2.449 0.313  C20  A1AG6 6  
A1AG6 C8   C6  C  0 1 Y N N N N N 42.700 23.254 72.013 -2.573 -0.919 -0.348 C8   A1AG6 7  
A1AG6 C18  C7  C  0 1 Y N N N N N 38.833 18.747 71.989 2.759  -0.631 -0.129 C18  A1AG6 8  
A1AG6 C16  C8  C  0 1 Y N N N N N 41.176 18.556 71.479 0.783  -0.907 -1.459 C16  A1AG6 9  
A1AG6 C19  C9  C  0 1 Y N N N N N 39.062 20.035 72.480 2.416  -1.755 0.609  C19  A1AG6 10 
A1AG6 C26  C10 C  0 1 N N N N N N 35.135 16.482 73.758 6.373  3.716  0.256  C26  A1AG6 11 
A1AG6 C1   C11 C  0 1 N N N N N N 45.091 26.301 74.983 -3.847 0.788  4.127  C1   A1AG6 12 
A1AG6 C3   C12 C  0 1 Y N N N N N 43.792 26.566 72.869 -3.680 1.747  1.843  C3   A1AG6 13 
A1AG6 C5   C13 C  0 1 Y N N N N N 42.178 25.784 70.935 -3.225 1.837  -0.755 C5   A1AG6 14 
A1AG6 N10  N2  N  0 1 Y N N N N N 44.138 24.468 73.658 -3.176 -0.359 2.092  N10  A1AG6 15 
A1AG6 N11  N3  N  0 1 N N N N N N 42.900 21.999 72.656 -2.249 -2.256 -0.199 N11  A1AG6 16 
A1AG6 S12  S1  S  0 1 N N N N N N 43.011 20.513 71.987 -1.028 -2.917 -1.103 S12  A1AG6 17 
A1AG6 O13  O1  O  0 1 N N N N N N 43.437 20.658 70.629 -0.836 -4.237 -0.613 O13  A1AG6 18 
A1AG6 O14  O2  O  0 1 N N N N N N 43.807 19.743 72.892 -1.332 -2.628 -2.460 O14  A1AG6 19 
A1AG6 C15  C14 C  0 1 Y N N N N N 41.383 19.833 71.977 0.444  -2.027 -0.722 C15  A1AG6 20 
A1AG6 C17  C15 C  0 1 Y N N N N N 39.902 18.017 71.487 1.937  -0.207 -1.163 C17  A1AG6 21 
A1AG6 CL21 CL1 CL 0 0 N N N N N N 37.735 20.975 73.092 3.442  -2.290 1.905  CL21 A1AG6 22 
A1AG6 C28  C16 C  0 1 N N N N N N 41.874 27.076 70.254 -3.549 3.243  -1.010 C28  A1AG6 23 
A1AG6 O29  O3  O  0 1 N N N N N N 40.920 27.164 69.502 -3.909 3.960  -0.095 O29  A1AG6 24 
A1AG6 O30  O4  O  0 1 N N N N N N 42.601 28.102 70.580 -3.448 3.743  -2.259 O30  A1AG6 25 
A1AG6 O22  O5  O  0 1 N N N N N N 37.539 18.287 72.047 3.897  0.053  0.161  O22  A1AG6 26 
A1AG6 C23  C17 C  0 1 N N N N N N 37.288 16.934 71.631 4.186  1.201  -0.641 C23  A1AG6 27 
A1AG6 C24  C18 C  0 1 N N N N N N 35.806 16.662 71.733 5.496  1.835  -0.170 C24  A1AG6 28 
A1AG6 C25  C19 C  0 1 N N N N N N 34.988 17.556 72.673 5.312  2.857  0.965  C25  A1AG6 29 
A1AG6 C27  C20 C  0 1 N N N N N N 35.487 15.476 72.655 5.962  3.009  -1.046 C27  A1AG6 30 
A1AG6 H36  H1  H  0 1 N N N N N N 41.367 22.516 70.498 -2.184 -0.915 -2.435 H36  A1AG6 31 
A1AG6 H35  H2  H  0 1 N N N N N N 40.888 24.741 69.580 -2.735 1.422  -2.789 H35  A1AG6 32 
A1AG6 H40  H3  H  0 1 N N N N N N 40.500 21.581 72.862 0.991  -3.324 0.887  H40  A1AG6 33 
A1AG6 H38  H4  H  0 1 N N N N N N 42.005 17.985 71.087 0.143  -0.576 -2.263 H38  A1AG6 34 
A1AG6 H46  H5  H  0 1 N N N N N N 35.945 16.670 74.478 6.148  4.782  0.264  H46  A1AG6 35 
A1AG6 H47  H6  H  0 1 N N N N N N 34.206 16.255 74.302 7.394  3.496  0.568  H47  A1AG6 36 
A1AG6 H33  H7  H  0 1 N N N N N N 45.366 25.454 75.629 -2.938 1.058  4.664  H33  A1AG6 37 
A1AG6 H32  H8  H  0 1 N N N N N N 46.002 26.826 74.659 -4.613 1.544  4.304  H32  A1AG6 38 
A1AG6 H31  H9  H  0 1 N N N N N N 44.447 26.995 75.543 -4.204 -0.180 4.479  H31  A1AG6 39 
A1AG6 H34  H10 H  0 1 N N N N N N 43.856 27.639 72.768 -3.986 2.752  2.094  H34  A1AG6 40 
A1AG6 H37  H11 H  0 1 N N N N N N 43.757 22.110 73.160 -2.736 -2.806 0.434  H37  A1AG6 41 
A1AG6 H39  H12 H  0 1 N N N N N N 39.738 17.022 71.100 2.198  0.671  -1.735 H39  A1AG6 42 
A1AG6 H50  H13 H  0 1 N N N N N N 42.266 28.878 70.147 -3.672 4.676  -2.377 H50  A1AG6 43 
A1AG6 H42  H14 H  0 1 N N N N N N 37.618 16.800 70.590 4.282  0.900  -1.684 H42  A1AG6 44 
A1AG6 H41  H15 H  0 1 N N N N N N 37.837 16.239 72.283 3.376  1.924  -0.544 H41  A1AG6 45 
A1AG6 H43  H16 H  0 1 N N N N N N 35.331 16.556 70.747 6.276  1.099  0.026  H43  A1AG6 46 
A1AG6 H44  H17 H  0 1 N N N N N N 35.465 18.517 72.916 5.629  2.488  1.940  H44  A1AG6 47 
A1AG6 H45  H18 H  0 1 N N N N N N 33.953 17.733 72.346 4.323  3.314  0.985  H45  A1AG6 48 
A1AG6 H49  H19 H  0 1 N N N N N N 34.644 14.854 72.321 5.150  3.508  -1.576 H49  A1AG6 49 
A1AG6 H48  H20 H  0 1 N N N N N N 36.349 14.833 72.884 6.803  2.763  -1.694 H48  A1AG6 50 
# 
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 
A1AG6 C1  N2   SING N N 1  
A1AG6 N2  N10  SING Y N 2  
A1AG6 N2  C3   SING Y N 3  
A1AG6 C3  C4   DOUB Y N 4  
A1AG6 C4  C9   SING Y N 5  
A1AG6 C4  C5   SING Y N 6  
A1AG6 C5  C6   DOUB Y N 7  
A1AG6 C5  C28  SING N N 8  
A1AG6 C6  C7   SING Y N 9  
A1AG6 C7  C8   DOUB Y N 10 
A1AG6 C8  C9   SING Y N 11 
A1AG6 C8  N11  SING N N 12 
A1AG6 C9  N10  DOUB Y N 13 
A1AG6 N11 S12  SING N N 14 
A1AG6 S12 O13  DOUB N N 15 
A1AG6 S12 O14  DOUB N N 16 
A1AG6 S12 C15  SING N N 17 
A1AG6 C15 C20  DOUB Y N 18 
A1AG6 C15 C16  SING Y N 19 
A1AG6 C16 C17  DOUB Y N 20 
A1AG6 C17 C18  SING Y N 21 
A1AG6 C18 C19  DOUB Y N 22 
A1AG6 C18 O22  SING N N 23 
A1AG6 C19 C20  SING Y N 24 
A1AG6 C19 CL21 SING N N 25 
A1AG6 O22 C23  SING N N 26 
A1AG6 C23 C24  SING N N 27 
A1AG6 C24 C27  SING N N 28 
A1AG6 C24 C25  SING N N 29 
A1AG6 C25 C26  SING N N 30 
A1AG6 C26 C27  SING N N 31 
A1AG6 C28 O29  DOUB N N 32 
A1AG6 C28 O30  SING N N 33 
A1AG6 C7  H36  SING N N 34 
A1AG6 C6  H35  SING N N 35 
A1AG6 C20 H40  SING N N 36 
A1AG6 C16 H38  SING N N 37 
A1AG6 C26 H46  SING N N 38 
A1AG6 C26 H47  SING N N 39 
A1AG6 C1  H33  SING N N 40 
A1AG6 C1  H32  SING N N 41 
A1AG6 C1  H31  SING N N 42 
A1AG6 C3  H34  SING N N 43 
A1AG6 N11 H37  SING N N 44 
A1AG6 C17 H39  SING N N 45 
A1AG6 O30 H50  SING N N 46 
A1AG6 C23 H42  SING N N 47 
A1AG6 C23 H41  SING N N 48 
A1AG6 C24 H43  SING N N 49 
A1AG6 C25 H44  SING N N 50 
A1AG6 C25 H45  SING N N 51 
A1AG6 C27 H49  SING N N 52 
A1AG6 C27 H48  SING N N 53 
# 
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 
A1AG6 SMILES           ACDLabs              12.01 "Clc1cc(ccc1OCC1CCC1)S(=O)(=O)Nc1ccc(c2cn(C)nc21)C(=O)O"                                                                                                   
A1AG6 InChI            InChI                1.06  "InChI=1S/C20H20ClN3O5S/c1-24-10-15-14(20(25)26)6-7-17(19(15)22-24)23-30(27,28)13-5-8-18(16(21)9-13)29-11-12-3-2-4-12/h5-10,12,23H,2-4,11H2,1H3,(H,25,26)" 
A1AG6 InChIKey         InChI                1.06  YQZJJRYTQVNURJ-UHFFFAOYSA-N                                                                                                                                
A1AG6 SMILES_CANONICAL CACTVS               3.385 "Cn1cc2c(ccc(N[S](=O)(=O)c3ccc(OCC4CCC4)c(Cl)c3)c2n1)C(O)=O"                                                                                               
A1AG6 SMILES           CACTVS               3.385 "Cn1cc2c(ccc(N[S](=O)(=O)c3ccc(OCC4CCC4)c(Cl)c3)c2n1)C(O)=O"                                                                                               
A1AG6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc2c(ccc(c2n1)NS(=O)(=O)c3ccc(c(c3)Cl)OCC4CCC4)C(=O)O"                                                                                                 
A1AG6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc2c(ccc(c2n1)NS(=O)(=O)c3ccc(c(c3)Cl)OCC4CCC4)C(=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 
A1AG6 "SYSTEMATIC NAME" ACDLabs              12.01 "7-[3-chloro-4-(cyclobutylmethoxy)benzene-1-sulfonamido]-2-methyl-2H-indazole-4-carboxylic acid" 
A1AG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[[3-chloranyl-4-(cyclobutylmethoxy)phenyl]sulfonylamino]-2-methyl-indazole-4-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 
A1AG6 "Create component" 2024-03-04 RCSB 
A1AG6 "Initial release"  2024-11-27 RCSB 
# 
