data_A1ADI
# 
_chem_comp.id                                    A1ADI 
_chem_comp.name                                  
;2,2'-(1,4-diazepane-1,4-diyl)di(ethane-1-sulfonic acid)
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H20 N2 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_chem_comp.pdbx_modified_date                    2024-01-26 
_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                        316.395 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADI 
_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        8VR5 
_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.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 
A1ADI N1    N1  N 0 1 N N N N N N -59.104 20.077 2.583  1.542  -0.125 -0.625 N1    A1ADI 1  
A1ADI C4    C1  C 0 1 N N N N N N -58.466 21.136 1.780  1.074  0.998  0.216  C4    A1ADI 2  
A1ADI "O3'" O1  O 0 1 N N N N N N -50.838 19.694 3.465  -6.150 0.407  1.548  "O3'" A1ADI 3  
A1ADI "S1'" S1  S 0 1 N N N N N N -51.773 19.302 2.382  -5.471 -0.189 0.322  "S1'" A1ADI 4  
A1ADI "O1'" O2  O 0 1 N N N N N N -51.276 19.890 1.112  -5.669 -1.589 0.459  "O1'" A1ADI 5  
A1ADI "O2'" O3  O 0 1 N N N N N N -51.802 17.802 2.379  -6.031 0.526  -0.771 "O2'" A1ADI 6  
A1ADI "C1'" C2  C 0 1 N N N N N N -53.260 20.082 2.528  -3.718 0.230  0.527  "C1'" A1ADI 7  
A1ADI "C2'" C3  C 0 1 N N N N N N -54.445 19.258 3.027  -2.921 -0.321 -0.656 "C2'" A1ADI 8  
A1ADI "N1'" N2  N 0 1 N N N N N N -55.829 19.636 2.565  -1.501 0.018  -0.491 "N1'" A1ADI 9  
A1ADI "C4'" C4  C 0 1 N N N N N N -56.835 19.743 3.659  -0.685 -0.679 -1.459 "C4'" A1ADI 10 
A1ADI C3    C5  C 0 1 N N N N N N -58.154 19.098 3.187  0.608  -1.158 -0.769 C3    A1ADI 11 
A1ADI "C3'" C6  C 0 1 N N N N N N -55.946 20.695 1.576  -1.303 1.485  -0.486 "C3'" A1ADI 12 
A1ADI C19   C7  C 0 1 N N N N N N -57.323 20.656 0.914  0.177  1.879  -0.616 C19   A1ADI 13 
A1ADI C2    C8  C 0 1 N N N N N N -60.158 19.420 1.771  2.830  -0.642 -0.144 C2    A1ADI 14 
A1ADI C1    C9  C 0 1 N N N N N N -61.501 20.077 2.112  3.888  0.459  -0.236 C1    A1ADI 15 
A1ADI S1    S2  S 0 1 N N N N N N -62.821 19.745 1.115  5.478  -0.180 0.358  S1    A1ADI 16 
A1ADI O1    O4  O 0 1 N N N N N N -62.663 20.238 -0.271 5.989  -1.157 -0.538 O1    A1ADI 17 
A1ADI O2    O5  O 0 1 N N N N N N -63.914 20.490 1.777  6.436  0.995  0.218  O2    A1ADI 18 
A1ADI O3    O6  O 0 1 N N N N N N -63.115 18.274 1.136  5.426  -0.425 1.757  O3    A1ADI 19 
A1ADI H2    H2  H 0 1 N N N N N N -58.079 21.904 2.467  0.516  0.609  1.069  H2    A1ADI 20 
A1ADI H3    H3  H 0 1 N N N N N N -59.231 21.581 1.126  1.930  1.572  0.570  H3    A1ADI 21 
A1ADI H4    H4  H 0 1 N N N N N N -53.125 20.920 3.227  -3.606 1.314  0.568  H4    A1ADI 22 
A1ADI H5    H5  H 0 1 N N N N N N -53.526 20.472 1.535  -3.346 -0.209 1.453  H5    A1ADI 23 
A1ADI H6    H6  H 0 1 N N N N N N -54.271 18.218 2.715  -3.033 -1.405 -0.697 H6    A1ADI 24 
A1ADI H7    H7  H 0 1 N N N N N N -54.442 19.317 4.125  -3.293 0.118  -1.582 H7    A1ADI 25 
A1ADI H9    H9  H 0 1 N N N N N N -56.466 19.218 4.553  -1.232 -1.539 -1.846 H9    A1ADI 26 
A1ADI H10   H10 H 0 1 N N N N N N -57.007 20.802 3.900  -0.436 -0.006 -2.279 H10   A1ADI 27 
A1ADI H11   H11 H 0 1 N N N N N N -58.642 18.626 4.053  1.052  -1.957 -1.364 H11   A1ADI 28 
A1ADI H12   H12 H 0 1 N N N N N N -57.918 18.330 2.435  0.359  -1.551 0.217  H12   A1ADI 29 
A1ADI H13   H13 H 0 1 N N N N N N -55.170 20.561 0.808  -1.858 1.919  -1.319 H13   A1ADI 30 
A1ADI H14   H14 H 0 1 N N N N N N -55.808 21.668 2.069  -1.694 1.891  0.447  H14   A1ADI 31 
A1ADI H15   H15 H 0 1 N N N N N N -57.287 21.290 0.016  0.298  2.913  -0.294 H15   A1ADI 32 
A1ADI H16   H16 H 0 1 N N N N N N -57.531 19.616 0.621  0.474  1.799  -1.662 H16   A1ADI 33 
A1ADI H17   H17 H 0 1 N N N N N N -60.197 18.347 2.009  2.728  -0.963 0.893  H17   A1ADI 34 
A1ADI H18   H18 H 0 1 N N N N N N -59.940 19.551 0.701  3.133  -1.490 -0.758 H18   A1ADI 35 
A1ADI H19   H19 H 0 1 N N N N N N -61.346 21.166 2.097  3.990  0.780  -1.273 H19   A1ADI 36 
A1ADI H20   H20 H 0 1 N N N N N N -61.772 19.759 3.130  3.584  1.306  0.379  H20   A1ADI 37 
A1ADI H1    H1  H 0 1 N N N N N N -50.493 18.914 3.884  -7.105 0.261  1.578  H1    A1ADI 38 
A1ADI H8    H8  H 0 1 N N N N N N -64.279 21.124 1.170  7.340  0.801  0.502  H8    A1ADI 39 
# 
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 
A1ADI O1    S1    DOUB N N 1  
A1ADI C19   "C3'" SING N N 2  
A1ADI C19   C4    SING N N 3  
A1ADI "O1'" "S1'" DOUB N N 4  
A1ADI S1    O3    DOUB N N 5  
A1ADI S1    O2    SING N N 6  
A1ADI S1    C1    SING N N 7  
A1ADI "C3'" "N1'" SING N N 8  
A1ADI C2    C1    SING N N 9  
A1ADI C2    N1    SING N N 10 
A1ADI C4    N1    SING N N 11 
A1ADI "O2'" "S1'" DOUB N N 12 
A1ADI "S1'" "C1'" SING N N 13 
A1ADI "S1'" "O3'" SING N N 14 
A1ADI "C1'" "C2'" SING N N 15 
A1ADI "N1'" "C2'" SING N N 16 
A1ADI "N1'" "C4'" SING N N 17 
A1ADI N1    C3    SING N N 18 
A1ADI C3    "C4'" SING N N 19 
A1ADI C4    H2    SING N N 20 
A1ADI C4    H3    SING N N 21 
A1ADI "C1'" H4    SING N N 22 
A1ADI "C1'" H5    SING N N 23 
A1ADI "C2'" H6    SING N N 24 
A1ADI "C2'" H7    SING N N 25 
A1ADI "C4'" H9    SING N N 26 
A1ADI "C4'" H10   SING N N 27 
A1ADI C3    H11   SING N N 28 
A1ADI C3    H12   SING N N 29 
A1ADI "C3'" H13   SING N N 30 
A1ADI "C3'" H14   SING N N 31 
A1ADI C19   H15   SING N N 32 
A1ADI C19   H16   SING N N 33 
A1ADI C2    H17   SING N N 34 
A1ADI C2    H18   SING N N 35 
A1ADI C1    H19   SING N N 36 
A1ADI C1    H20   SING N N 37 
A1ADI "O3'" H1    SING N N 38 
A1ADI O2    H8    SING N N 39 
# 
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 
A1ADI SMILES           ACDLabs              12.01 "O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1"                                                                      
A1ADI InChI            InChI                1.06  "InChI=1S/C9H20N2O6S2/c12-18(13,14)8-6-10-2-1-3-11(5-4-10)7-9-19(15,16)17/h1-9H2,(H,12,13,14)(H,15,16,17)" 
A1ADI InChIKey         InChI                1.06  QZTMPPUJIVQNKS-UHFFFAOYSA-N                                                                                
A1ADI SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)CCN1CCCN(CC1)CC[S](O)(=O)=O"                                                                  
A1ADI SMILES           CACTVS               3.385 "O[S](=O)(=O)CCN1CCCN(CC1)CC[S](O)(=O)=O"                                                                  
A1ADI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O"                                                                    
A1ADI SMILES           "OpenEye OEToolkits" 2.0.7 "C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=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 
A1ADI "SYSTEMATIC NAME" ACDLabs              12.01 
;2,2'-(1,4-diazepane-1,4-diyl)di(ethane-1-sulfonic acid)
;
A1ADI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethanesulfonic 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 
A1ADI "Create component" 2024-01-22 RCSB 
A1ADI "Initial release"  2024-01-31 RCSB 
# 
