data_SAB
# 
_chem_comp.id                                    SAB 
_chem_comp.name                                  4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        271.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SAB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OKM 
_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.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 
SAB C1     C1     C 0 1 Y N N -4.622 4.463  14.663 -0.763 -0.019 -0.196 C1     SAB 1  
SAB C2     C2     C 0 1 Y N N -3.774 3.401  14.825 -1.715 -0.002 -1.216 C2     SAB 2  
SAB C3     C3     C 0 1 Y N N -4.212 2.259  15.574 -1.310 -0.024 -2.534 C3     SAB 3  
SAB C4     C4     C 0 1 Y N N -5.531 2.236  16.144 0.036  -0.063 -2.847 C4     SAB 4  
SAB C5     C5     C 0 1 Y N N -6.369 3.382  15.930 0.986  -0.079 -1.840 C5     SAB 5  
SAB C6     C6     C 0 1 Y N N -5.886 4.499  15.178 0.594  -0.052 -0.518 C6     SAB 6  
SAB C7     C7     C 0 1 N N N -4.149 5.624  13.926 -1.190 0.003  1.218  C7     SAB 7  
SAB O7     O7     O 0 1 N N N -4.740 6.627  13.702 -2.373 0.037  1.496  O7     SAB 8  
SAB N      N      N 0 1 N N N -2.793 5.565  13.412 -0.268 -0.012 2.201  N      SAB 9  
SAB "C1'"  "C1'"  C 0 1 N N N -2.325 6.622  12.527 -0.691 0.010  3.603  "C1'"  SAB 10 
SAB "C2'"  "C2'"  C 0 1 N N N -1.831 7.887  13.087 0.541  -0.014 4.509  "C2'"  SAB 11 
SAB "C3'"  "C3'"  C 0 1 N N N -1.252 7.741  14.384 0.099  0.009  5.973  "C3'"  SAB 12 
SAB "C4'"  "C4'"  C 0 1 N N N -1.404 8.938  15.151 1.332  -0.015 6.879  "C4'"  SAB 13 
SAB "N4'"  "N4'"  N 0 1 N N N -0.321 9.921  14.853 0.908  0.007  8.285  "N4'"  SAB 14 
SAB S      S      S 0 1 N N N -6.060 0.944  17.030 0.545  -0.091 -4.533 S      SAB 15 
SAB O1S    O1S    O 0 1 N N N -5.614 0.917  18.328 1.851  -0.652 -4.533 O1S    SAB 16 
SAB O2S    O2S    O 0 1 N N N -7.565 1.053  16.841 -0.564 -0.594 -5.263 O2S    SAB 17 
SAB N3S    N3S    N 0 1 N N N -5.481 -0.196 16.368 0.731  1.480  -5.021 N3S    SAB 18 
SAB H2     H2     H 0 1 N N N -2.772 3.463  14.367 -2.767 0.026  -0.974 H2     SAB 19 
SAB H3     H3     H 0 1 N N N -3.535 1.399  15.711 -2.046 -0.011 -3.325 H3     SAB 20 
SAB H5     H5     H 0 1 N N N -7.390 3.404  16.346 2.036  -0.110 -2.091 H5     SAB 21 
SAB H6     H6     H 0 1 N N N -6.495 5.399  14.992 1.336  -0.065 0.266  H6     SAB 22 
SAB HN     HN     H 0 1 N N N -2.178 4.792  13.668 0.675  -0.039 1.980  HN     SAB 23 
SAB "H1'1" "1H1'" H 0 0 N N N -1.536 6.200  11.861 -1.311 -0.861 3.810  "H1'1" SAB 24 
SAB "H1'2" "2H1'" H 0 0 N N N -3.134 6.853  11.796 -1.264 0.917  3.795  "H1'2" SAB 25 
SAB "H2'1" "1H2'" H 0 0 N N N -1.115 8.378  12.386 1.162  0.857  4.302  "H2'1" SAB 26 
SAB "H2'2" "2H2'" H 0 0 N N N -2.636 8.657  13.097 1.114  -0.921 4.317  "H2'2" SAB 27 
SAB "H3'1" "1H3'" H 0 0 N N N -1.663 6.854  14.920 -0.520 -0.862 6.180  "H3'1" SAB 28 
SAB "H3'2" "2H3'" H 0 0 N N N -0.184 7.423  14.324 -0.473 0.916  6.165  "H3'2" SAB 29 
SAB "H4'1" "1H4'" H 0 0 N N N -2.414 9.388  15.008 1.953  0.856  6.672  "H4'1" SAB 30 
SAB "H4'2" "2H4'" H 0 0 N N N -1.465 8.717  16.242 1.905  -0.923 6.687  "H4'2" SAB 31 
SAB HN41   1HN4   H 0 0 N N N -0.429 10.774 15.400 1.749  -0.010 8.842  HN41   SAB 32 
SAB HN42   2HN4   H 0 0 N N N -0.264 10.122 13.854 0.475  0.905  8.442  HN42   SAB 33 
SAB HN31   1HN3   H 0 0 N N N -5.807 -0.993 16.914 1.010  1.676  -5.929 HN31   SAB 34 
SAB HN32   2HN3   H 0 0 N N N -4.467 -0.148 16.261 0.560  2.204  -4.399 HN32   SAB 35 
# 
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 
SAB C1    C2     DOUB Y N 1  
SAB C1    C6     SING Y N 2  
SAB C1    C7     SING N N 3  
SAB C2    C3     SING Y N 4  
SAB C2    H2     SING N N 5  
SAB C3    C4     DOUB Y N 6  
SAB C3    H3     SING N N 7  
SAB C4    C5     SING Y N 8  
SAB C4    S      SING N N 9  
SAB C5    C6     DOUB Y N 10 
SAB C5    H5     SING N N 11 
SAB C6    H6     SING N N 12 
SAB C7    O7     DOUB N N 13 
SAB C7    N      SING N N 14 
SAB N     "C1'"  SING N N 15 
SAB N     HN     SING N N 16 
SAB "C1'" "C2'"  SING N N 17 
SAB "C1'" "H1'1" SING N N 18 
SAB "C1'" "H1'2" SING N N 19 
SAB "C2'" "C3'"  SING N N 20 
SAB "C2'" "H2'1" SING N N 21 
SAB "C2'" "H2'2" SING N N 22 
SAB "C3'" "C4'"  SING N N 23 
SAB "C3'" "H3'1" SING N N 24 
SAB "C3'" "H3'2" SING N N 25 
SAB "C4'" "N4'"  SING N N 26 
SAB "C4'" "H4'1" SING N N 27 
SAB "C4'" "H4'2" SING N N 28 
SAB "N4'" HN41   SING N N 29 
SAB "N4'" HN42   SING N N 30 
SAB S     O1S    DOUB N N 31 
SAB S     O2S    DOUB N N 32 
SAB S     N3S    SING N N 33 
SAB N3S   HN31   SING N N 34 
SAB N3S   HN32   SING N N 35 
# 
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 
SAB SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(C(=O)NCCCCN)cc1                                                                                           
SAB InChI            InChI                1.02b InChI=1/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)/f/h14H,13H2 
SAB InChIKey         InChI                1.02b ZDYFRIZTYRFPJC-BDCRCPFKCY                                                                                                 
SAB SMILES_CANONICAL CACTVS               3.341 NCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O                                                                                         
SAB SMILES           CACTVS               3.341 NCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O                                                                                         
SAB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCCCN)S(=O)(=O)N                                                                                           
SAB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCCCN)S(=O)(=O)N                                                                                           
# 
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 
SAB "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-aminobutyl)-4-sulfamoylbenzamide  
SAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-aminobutyl)-4-sulfamoyl-benzamide 
# 
