data_A1AUQ
# 
_chem_comp.id                                    A1AUQ 
_chem_comp.name                                  "(2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 N7 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-07 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        531.651 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUQ 
_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        9C5P 
_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 
A1AUQ C   C1  C 0 1 Y N N N N N -21.104 -13.800 -8.652  -0.683  0.850  0.341  C   A1AUQ 1  
A1AUQ N   N1  N 0 1 N N N N N N -18.281 -12.611 -16.645 -9.051  0.800  0.167  N   A1AUQ 2  
A1AUQ O   O1  O 0 1 N N N N N N -24.319 -11.339 -7.304  3.830   -1.144 0.964  O   A1AUQ 3  
A1AUQ S   S1  S 0 1 N N N N N N -23.430 -11.590 -6.184  2.539   -1.585 0.566  S   A1AUQ 4  
A1AUQ C1  C2  C 0 1 Y N N N N N -20.682 -13.756 -10.066 -2.136  0.728  0.075  C1  A1AUQ 5  
A1AUQ N1  N2  N 0 1 Y N N N N N -21.466 -10.378 -8.824  0.230   -2.741 -0.303 N1  A1AUQ 6  
A1AUQ O1  O2  O 0 1 N N N N N N -24.008 -12.158 -5.049  1.824   -2.608 1.246  O1  A1AUQ 7  
A1AUQ C2  C3  C 0 1 Y N N N N N -19.756 -12.805 -10.501 -3.060  1.192  1.009  C2  A1AUQ 8  
A1AUQ N2  N3  N 0 1 Y N N N N N -21.840 -9.675  -9.901  -0.752  -3.737 -0.444 N2  A1AUQ 9  
A1AUQ C3  C4  C 0 1 Y N N N N N -19.419 -12.781 -11.886 -4.412  1.076  0.756  C3  A1AUQ 10 
A1AUQ N3  N4  N 0 1 Y N N N N N -22.655 -10.425 -10.629 -1.886  -3.184 -0.179 N3  A1AUQ 11 
A1AUQ C4  C5  C 0 1 Y N N N N N -20.014 -13.701 -12.795 -4.850  0.499  -0.423 C4  A1AUQ 12 
A1AUQ N4  N5  N 0 1 Y N N N N N -22.809 -11.637 -10.055 -1.723  -1.945 0.114  N4  A1AUQ 13 
A1AUQ C5  C6  C 0 1 N N N N N N -19.713 -13.645 -14.289 -6.327  0.369  -0.691 C5  A1AUQ 14 
A1AUQ C6  C7  C 0 1 N N N N N N -18.249 -14.006 -14.507 -6.970  1.759  -0.700 C6  A1AUQ 15 
A1AUQ C7  C8  C 0 1 N N N N N N -17.903 -13.977 -16.041 -8.479  1.616  -0.911 C7  A1AUQ 16 
A1AUQ C8  C9  C 0 1 N N N N N N -19.750 -12.270 -16.428 -8.483  -0.554 0.165  C8  A1AUQ 17 
A1AUQ C9  C10 C 0 1 N N N N N N -20.022 -12.245 -14.901 -6.975  -0.477 0.409  C9  A1AUQ 18 
A1AUQ C10 C11 C 0 1 Y N N N N N -20.920 -14.647 -12.304 -3.938  0.036  -1.354 C10 A1AUQ 19 
A1AUQ C11 C12 C 0 1 Y N N N N N -21.262 -14.673 -10.948 -2.584  0.152  -1.114 C11 A1AUQ 20 
A1AUQ C12 C13 C 0 1 Y N N N N N -21.818 -12.720 -8.039  0.136   -0.291 0.330  C12 A1AUQ 21 
A1AUQ C13 C14 C 0 1 Y N N N N N -22.062 -11.593 -8.925  -0.447  -1.622 0.059  C13 A1AUQ 22 
A1AUQ C14 C15 C 0 1 Y N N N N N -22.264 -12.814 -6.699  1.502   -0.161 0.576  C14 A1AUQ 23 
A1AUQ C15 C16 C 0 1 Y N N N N N -21.872 -13.928 -5.876  2.041   1.084  0.829  C15 A1AUQ 24 
A1AUQ C16 C17 C 0 1 N N N N N N -23.813 -14.674 -3.842  4.558   0.646  -0.381 C16 A1AUQ 25 
A1AUQ C17 C18 C 0 1 N N N N N N -23.819 -15.650 -2.653  6.064   0.497  -0.150 C17 A1AUQ 26 
A1AUQ C18 C19 C 0 1 N N N N N N -25.277 -16.082 -2.314  6.733   0.050  -1.452 C18 A1AUQ 27 
A1AUQ C19 C20 C 0 1 N N N N N N -25.872 -15.771 -4.788  5.039   1.171  -2.774 C19 A1AUQ 28 
A1AUQ C20 C21 C 0 1 N N N N N N -24.409 -15.389 -5.055  4.320   1.651  -1.512 C20 A1AUQ 29 
A1AUQ O3  O3  O 0 1 N N N N N N -21.867 -12.897 -3.524  3.970   2.642  1.289  O3  A1AUQ 30 
A1AUQ S1  S2  S 0 1 N N N N N N -22.138 -14.124 -4.187  3.768   1.243  1.139  S1  A1AUQ 31 
A1AUQ O2  O4  O 0 1 N N N N N N -21.327 -15.275 -3.812  4.016   0.348  2.214  O2  A1AUQ 32 
A1AUQ N6  N6  N 0 1 N N N N N N -25.961 -16.702 -3.554  6.477   1.045  -2.502 N6  A1AUQ 33 
A1AUQ N5  N7  N 0 1 N N N N N N -22.694 -10.184 -5.904  2.678   -2.079 -1.008 N5  A1AUQ 34 
A1AUQ C21 C22 C 0 1 Y N N N N N -21.205 -14.987 -6.544  1.233   2.208  0.839  C21 A1AUQ 35 
A1AUQ C22 C23 C 0 1 Y N N N N N -20.844 -14.944 -7.890  -0.121  2.098  0.597  C22 A1AUQ 36 
A1AUQ H1  H1  H 0 1 N N N N N N -18.097 -12.632 -17.628 -10.058 0.770  0.102  H1  A1AUQ 37 
A1AUQ H3  H3  H 0 1 N N N N N N -20.864 -10.068 -8.088  1.187   -2.835 -0.433 H3  A1AUQ 38 
A1AUQ H4  H4  H 0 1 N N N N N N -19.308 -12.108 -9.808  -2.720  1.642  1.930  H4  A1AUQ 39 
A1AUQ H5  H5  H 0 1 N N N N N N -18.705 -12.057 -12.250 -5.129  1.436  1.479  H5  A1AUQ 40 
A1AUQ H6  H6  H 0 1 N N N N N N -20.339 -14.390 -14.802 -6.481  -0.110 -1.658 H6  A1AUQ 41 
A1AUQ H7  H7  H 0 1 N N N N N N -18.061 -15.015 -14.112 -6.781  2.253  0.253  H7  A1AUQ 42 
A1AUQ H8  H8  H 0 1 N N N N N N -17.614 -13.281 -13.978 -6.543  2.352  -1.508 H8  A1AUQ 43 
A1AUQ H9  H9  H 0 1 N N N N N N -18.465 -14.770 -16.556 -8.667  1.135  -1.871 H9  A1AUQ 44 
A1AUQ H10 H10 H 0 1 N N N N N N -16.824 -14.147 -16.174 -8.941  2.603  -0.904 H10 A1AUQ 45 
A1AUQ H11 H11 H 0 1 N N N N N N -19.971 -11.284 -16.862 -8.949  -1.144 0.955  H11 A1AUQ 46 
A1AUQ H12 H12 H 0 1 N N N N N N -20.384 -13.031 -16.907 -8.672  -1.026 -0.799 H12 A1AUQ 47 
A1AUQ H13 H13 H 0 1 N N N N N N -19.379 -11.489 -14.427 -6.551  -1.481 0.393  H13 A1AUQ 48 
A1AUQ H14 H14 H 0 1 N N N N N N -21.078 -11.993 -14.722 -6.786  -0.018 1.380  H14 A1AUQ 49 
A1AUQ H15 H15 H 0 1 N N N N N N -21.360 -15.365 -12.980 -4.286  -0.414 -2.272 H15 A1AUQ 50 
A1AUQ H16 H16 H 0 1 N N N N N N -21.973 -15.400 -10.583 -1.872  -0.209 -1.841 H16 A1AUQ 51 
A1AUQ H17 H17 H 0 1 N N N N N N -24.404 -13.779 -3.599  4.134   -0.319 -0.657 H17 A1AUQ 52 
A1AUQ H18 H18 H 0 1 N N N N N N -23.228 -16.541 -2.912  6.481   1.454  0.163  H18 A1AUQ 53 
A1AUQ H19 H19 H 0 1 N N N N N N -23.374 -15.157 -1.776  6.242   -0.249 0.624  H19 A1AUQ 54 
A1AUQ H20 H20 H 0 1 N N N N N N -25.849 -15.201 -1.988  7.808   -0.043 -1.295 H20 A1AUQ 55 
A1AUQ H21 H21 H 0 1 N N N N N N -25.255 -16.825 -1.503  6.326   -0.913 -1.758 H21 A1AUQ 56 
A1AUQ H22 H22 H 0 1 N N N N N N -26.458 -14.859 -4.599  4.640   0.202  -3.074 H22 A1AUQ 57 
A1AUQ H23 H23 H 0 1 N N N N N N -26.278 -16.292 -5.667  4.884   1.892  -3.577 H23 A1AUQ 58 
A1AUQ H24 H24 H 0 1 N N N N N N -23.828 -16.301 -5.259  3.251   1.730  -1.710 H24 A1AUQ 59 
A1AUQ H25 H25 H 0 1 N N N N N N -24.363 -14.721 -5.928  4.710   2.627  -1.220 H25 A1AUQ 60 
A1AUQ H26 H26 H 0 1 N N N N N N -26.924 -16.868 -3.343  6.986   0.821  -3.344 H26 A1AUQ 61 
A1AUQ H28 H28 H 0 1 N N N N N N -22.061 -10.286 -5.137  3.214   -2.857 -1.227 H28 A1AUQ 62 
A1AUQ H29 H29 H 0 1 N N N N N N -22.187 -9.905  -6.720  2.222   -1.591 -1.712 H29 A1AUQ 63 
A1AUQ H30 H30 H 0 1 N N N N N N -20.964 -15.875 -5.979  1.665   3.178  1.038  H30 A1AUQ 64 
A1AUQ H31 H31 H 0 1 N N N N N N -20.362 -15.796 -8.346  -0.745  2.980  0.607  H31 A1AUQ 65 
# 
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 
A1AUQ N   C8  SING N N 1  
A1AUQ N   C7  SING N N 2  
A1AUQ C8  C9  SING N N 3  
A1AUQ C7  C6  SING N N 4  
A1AUQ C9  C5  SING N N 5  
A1AUQ C6  C5  SING N N 6  
A1AUQ C5  C4  SING N N 7  
A1AUQ C4  C10 DOUB Y N 8  
A1AUQ C4  C3  SING Y N 9  
A1AUQ C10 C11 SING Y N 10 
A1AUQ C3  C2  DOUB Y N 11 
A1AUQ C11 C1  DOUB Y N 12 
A1AUQ N3  N4  SING Y N 13 
A1AUQ N3  N2  DOUB Y N 14 
A1AUQ C2  C1  SING Y N 15 
A1AUQ C1  C   SING N N 16 
A1AUQ N4  C13 DOUB Y N 17 
A1AUQ N2  N1  SING Y N 18 
A1AUQ C13 N1  SING Y N 19 
A1AUQ C13 C12 SING N N 20 
A1AUQ C   C12 DOUB Y N 21 
A1AUQ C   C22 SING Y N 22 
A1AUQ C12 C14 SING Y N 23 
A1AUQ C22 C21 DOUB Y N 24 
A1AUQ O   S   DOUB N N 25 
A1AUQ C14 S   SING N N 26 
A1AUQ C14 C15 DOUB Y N 27 
A1AUQ C21 C15 SING Y N 28 
A1AUQ S   N5  SING N N 29 
A1AUQ S   O1  DOUB N N 30 
A1AUQ C15 S1  SING N N 31 
A1AUQ C20 C19 SING N N 32 
A1AUQ C20 C16 SING N N 33 
A1AUQ C19 N6  SING N N 34 
A1AUQ S1  C16 SING N N 35 
A1AUQ S1  O2  DOUB N N 36 
A1AUQ S1  O3  DOUB N N 37 
A1AUQ C16 C17 SING N N 38 
A1AUQ N6  C18 SING N N 39 
A1AUQ C17 C18 SING N N 40 
A1AUQ N   H1  SING N N 41 
A1AUQ N1  H3  SING N N 42 
A1AUQ C2  H4  SING N N 43 
A1AUQ C3  H5  SING N N 44 
A1AUQ C5  H6  SING N N 45 
A1AUQ C6  H7  SING N N 46 
A1AUQ C6  H8  SING N N 47 
A1AUQ C7  H9  SING N N 48 
A1AUQ C7  H10 SING N N 49 
A1AUQ C8  H11 SING N N 50 
A1AUQ C8  H12 SING N N 51 
A1AUQ C9  H13 SING N N 52 
A1AUQ C9  H14 SING N N 53 
A1AUQ C10 H15 SING N N 54 
A1AUQ C11 H16 SING N N 55 
A1AUQ C16 H17 SING N N 56 
A1AUQ C17 H18 SING N N 57 
A1AUQ C17 H19 SING N N 58 
A1AUQ C18 H20 SING N N 59 
A1AUQ C18 H21 SING N N 60 
A1AUQ C19 H22 SING N N 61 
A1AUQ C19 H23 SING N N 62 
A1AUQ C20 H24 SING N N 63 
A1AUQ C20 H25 SING N N 64 
A1AUQ N6  H26 SING N N 65 
A1AUQ N5  H28 SING N N 66 
A1AUQ N5  H29 SING N N 67 
A1AUQ C21 H30 SING N N 68 
A1AUQ C22 H31 SING N N 69 
# 
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 
A1AUQ SMILES           ACDLabs              12.01 "O=S(=O)(c1ccc(c(c1S(N)(=O)=O)c1nnn[NH]1)c1ccc(cc1)C1CCNCC1)C1CCNCC1"                                                                                                                            
A1AUQ InChI            InChI                1.06  "InChI=1S/C23H29N7O4S2/c24-36(33,34)22-20(35(31,32)18-9-13-26-14-10-18)6-5-19(21(22)23-27-29-30-28-23)17-3-1-15(2-4-17)16-7-11-25-12-8-16/h1-6,16,18,25-26H,7-14H2,(H2,24,33,34)(H,27,28,29,30)" 
A1AUQ InChIKey         InChI                1.06  MMQDOCFJJIBSMW-UHFFFAOYSA-N                                                                                                                                                                      
A1AUQ SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1c(ccc(c2ccc(cc2)C3CCNCC3)c1c4[nH]nnn4)[S](=O)(=O)C5CCNCC5"                                                                                                                        
A1AUQ SMILES           CACTVS               3.385 "N[S](=O)(=O)c1c(ccc(c2ccc(cc2)C3CCNCC3)c1c4[nH]nnn4)[S](=O)(=O)C5CCNCC5"                                                                                                                        
A1AUQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2ccc(c(c2c3[nH]nnn3)S(=O)(=O)N)S(=O)(=O)C4CCNCC4)C5CCNCC5"                                                                                                                            
A1AUQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2ccc(c(c2c3[nH]nnn3)S(=O)(=O)N)S(=O)(=O)C4CCNCC4)C5CCNCC5"                                                                                                                            
# 
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 
A1AUQ "SYSTEMATIC NAME" ACDLabs              12.01 "(2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide"  
A1AUQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(1~{H}-1,2,3,4-tetrazol-5-yl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AUQ "Create component" 2024-06-07 RCSB 
A1AUQ "Initial release"  2024-10-16 RCSB 
# 
