data_B17
# 
_chem_comp.id                                    B17 
_chem_comp.name                                  {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO~13~}COPPER 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H23 Cu N3 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        508.990 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B17 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
B17 S    S    S  0 1 N N N 16.917 -5.945 0.964  -8.077 -1.158 -0.615 S    B17 1  
B17 N    N    N  0 1 N N N 16.225 -5.407 -0.339 -7.718 -2.392 -1.659 N    B17 2  
B17 O1   O1   O  0 1 N N N 18.262 -5.375 1.083  -9.005 -0.320 -1.289 O1   B17 3  
B17 O2   O2   O  0 1 N N N 16.768 -7.376 1.058  -8.345 -1.762 0.643  O2   B17 4  
B17 C1   C1   C  0 1 Y N N 14.630 -4.254 4.519  -4.300 1.288  -0.082 C1   B17 5  
B17 C2   C2   C  0 1 Y N N 14.917 -5.578 4.455  -5.203 1.606  -1.097 C2   B17 6  
B17 C3   C3   C  0 1 Y N N 15.614 -6.119 3.377  -6.351 0.857  -1.254 C3   B17 7  
B17 C4   C4   C  0 1 Y N N 16.018 -5.286 2.351  -6.608 -0.207 -0.408 C4   B17 8  
B17 C5   C5   C  0 1 Y N N 15.730 -3.936 2.413  -5.717 -0.527 0.601  C5   B17 9  
B17 C6   C6   C  0 1 Y N N 15.044 -3.424 3.470  -4.565 0.213  0.769  C6   B17 10 
B17 C7   C7   C  0 1 N N N 13.875 -3.757 5.719  -3.064 2.082  0.088  C7   B17 11 
B17 O7   O7   O  0 1 N N N 13.708 -4.452 6.709  -2.833 3.014  -0.657 O7   B17 12 
B17 N8   N8   N  0 1 N N N 13.518 -2.468 5.755  -2.194 1.773  1.070  N8   B17 13 
B17 C9   C9   C  0 1 N N N 12.919 -1.845 6.967  -0.970 2.559  1.238  C9   B17 14 
B17 C10  C10  C  0 1 N N N 14.061 -1.466 7.954  -0.164 2.004  2.414  C10  B17 15 
B17 O11  O11  O  0 1 N N N 13.632 -0.872 9.156  0.277  0.680  2.106  O11  B17 16 
B17 C12  C12  C  0 1 N N N 14.703 -0.721 10.073 1.043  0.066  3.145  C12  B17 17 
B17 C13  C13  C  0 1 N N N 14.951 0.670  10.579 1.459  -1.340 2.708  C13  B17 18 
B17 O14  O14  O  0 1 N N N 13.960 1.399  11.254 2.343  -1.249 1.589  O14  B17 19 
B17 C15  C15  C  0 1 N N N 12.843 0.566  11.584 2.794  -2.514 1.100  C15  B17 20 
B17 C8   C8   C  0 1 N N N ?      ?      ?      3.730  -2.296 -0.091 C8   B17 21 
B17 N1   N1   N  0 1 N N N ?      ?      ?      4.942  -1.599 0.360  N1   B17 22 
B17 C11  C11  C  0 1 N N N ?      ?      ?      5.948  -1.582 -0.682 C11  B17 23 
B17 C14  C14  C  0 1 N N N ?      ?      ?      7.007  -0.517 -0.378 C14  B17 24 
B17 O3   O3   O  0 1 N N N ?      ?      ?      7.043  0.331  -1.493 O3   B17 25 
B17 O4   O4   O  0 1 N N N ?      ?      ?      7.677  -0.426 0.623  O4   B17 26 
B17 C16  C16  C  0 1 N N N ?      ?      ?      4.649  -0.191 0.692  C16  B17 27 
B17 C17  C17  C  0 1 N N N ?      ?      ?      3.613  0.496  -0.203 C17  B17 28 
B17 O5   O5   O  0 1 N N N ?      ?      ?      4.015  0.413  -1.567 O5   B17 29 
B17 O6   O6   O  0 1 N N N ?      ?      ?      2.603  1.030  0.190  O6   B17 30 
B17 CU1  CU1  CU 0 0 N N N ?      ?      ?      5.517  0.416  -1.595 CU1  B17 31 
B17 HN1  HN1  H  0 1 N N N 15.245 -5.293 -0.174 -6.823 -2.473 -2.026 HN1  B17 32 
B17 HN2  HN2  H  0 1 N N N 16.626 -4.526 -0.590 -8.402 -3.035 -1.905 HN2  B17 33 
B17 H2   H2   H  0 1 N N N 14.598 -6.227 5.257  -5.004 2.436  -1.759 H2   B17 34 
B17 H3   H3   H  0 1 N N N 15.836 -7.175 3.344  -7.051 1.102  -2.040 H3   B17 35 
B17 H5   H5   H  0 1 N N N 16.052 -3.282 1.616  -5.924 -1.358 1.259  H5   B17 36 
B17 H6   H6   H  0 1 N N N 14.817 -2.369 3.500  -3.870 -0.038 1.556  H6   B17 37 
B17 HN8  HN8  H  0 1 N N N 13.658 -1.905 4.941  -2.378 1.029  1.665  HN8  B17 38 
B17 H91  H91  H  0 1 N N N 12.361 -0.941 6.682  -0.372 2.501  0.329  H91  B17 39 
B17 H92  H92  H  0 1 N N N 12.230 -2.554 7.449  -1.231 3.599  1.436  H92  B17 40 
B17 H101 H101 H  0 0 N N N 14.601 -2.389 8.211  0.701  2.642  2.596  H101 B17 41 
B17 H102 H102 H  0 0 N N N 14.682 -0.717 7.440  -0.791 1.980  3.305  H102 B17 42 
B17 H121 H121 H  0 0 N N N 14.477 -1.351 10.946 1.933  0.664  3.341  H121 B17 43 
B17 H122 H122 H  0 0 N N N 15.611 -1.004 9.520  0.441  0.002  4.051  H122 B17 44 
B17 H131 H131 H  0 0 N N N 15.787 0.581  11.289 1.967  -1.841 3.532  H131 B17 45 
B17 H132 H132 H  0 0 N N N 15.083 1.245  9.650  0.574  -1.910 2.426  H132 B17 46 
B17 H152 H152 H  0 0 N N N 13.224 -0.460 11.699 3.329  -3.039 1.891  H152 B17 47 
B17 H153 H153 H  0 0 N N N 12.404 1.004  12.493 1.937  -3.108 0.785  H153 B17 48 
B17 H81  H81  H  0 1 N N N ?      ?      ?      4.003  -3.261 -0.519 H81  B17 49 
B17 H82  H82  H  0 1 N N N ?      ?      ?      3.223  -1.694 -0.845 H82  B17 50 
B17 H111 H111 H  0 0 N N N ?      ?      ?      6.425  -2.560 -0.738 H111 B17 51 
B17 H112 H112 H  0 0 N N N ?      ?      ?      5.474  -1.359 -1.638 H112 B17 52 
B17 H161 H161 H  0 0 N N N ?      ?      ?      4.293  -0.149 1.722  H161 B17 53 
B17 H162 H162 H  0 0 N N N ?      ?      ?      5.580  0.375  0.635  H162 B17 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 
B17 S   N    SING N N 1  
B17 S   O1   DOUB N N 2  
B17 S   O2   DOUB N N 3  
B17 S   C4   SING N N 4  
B17 N   HN1  SING N N 5  
B17 N   HN2  SING N N 6  
B17 C1  C2   SING Y N 7  
B17 C1  C6   DOUB Y N 8  
B17 C1  C7   SING N N 9  
B17 C2  C3   DOUB Y N 10 
B17 C2  H2   SING N N 11 
B17 C3  C4   SING Y N 12 
B17 C3  H3   SING N N 13 
B17 C4  C5   DOUB Y N 14 
B17 C5  C6   SING Y N 15 
B17 C5  H5   SING N N 16 
B17 C6  H6   SING N N 17 
B17 C7  O7   DOUB N N 18 
B17 C7  N8   SING N N 19 
B17 N8  C9   SING N N 20 
B17 N8  HN8  SING N N 21 
B17 C9  C10  SING N N 22 
B17 C9  H91  SING N N 23 
B17 C9  H92  SING N N 24 
B17 C10 O11  SING N N 25 
B17 C10 H101 SING N N 26 
B17 C10 H102 SING N N 27 
B17 O11 C12  SING N N 28 
B17 C12 C13  SING N N 29 
B17 C12 H121 SING N N 30 
B17 C12 H122 SING N N 31 
B17 C13 O14  SING N N 32 
B17 C13 H131 SING N N 33 
B17 C13 H132 SING N N 34 
B17 O14 C15  SING N N 35 
B17 C15 C8   SING N N 36 
B17 C15 H152 SING N N 37 
B17 C15 H153 SING N N 38 
B17 C8  N1   SING N N 39 
B17 C8  H81  SING N N 40 
B17 C8  H82  SING N N 41 
B17 N1  C11  SING N N 42 
B17 N1  C16  SING N N 43 
B17 C11 C14  SING N N 44 
B17 C11 H111 SING N N 45 
B17 C11 H112 SING N N 46 
B17 C14 O3   SING N N 47 
B17 C14 O4   DOUB N N 48 
B17 O3  CU1  SING N N 49 
B17 C16 C17  SING N N 50 
B17 C16 H161 SING N N 51 
B17 C16 H162 SING N N 52 
B17 C17 O5   SING N N 53 
B17 C17 O6   DOUB N N 54 
B17 O5  CU1  SING N N 55 
# 
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 
B17 SMILES           ACDLabs              10.04 O=C1O[Cu]OC(=O)CN(C1)CCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N 
B17 InChI            InChI                1.02b 
;InChI=1/C17H25N3O9S.Cu/c18-30(26,27)14-3-1-13(2-4-14)17(25)19-5-7-28-9-10-29-8-6-20(11-15(21)22)12-16(23)24;/h1-4H,5-12H2,(H,19,25)(H,21,22)(H,23,24)(H2,18,26,27);/q;+2/p-2/fC17H23N3O9S.Cu/h19H,18H2;/q-2;m/rC17H23CuN3O9S/c19-31(25,26)14-3-1-13(2-4-14)17(24)20-5-7-27-9-10-28-8-6-21-11-15(22)29-18-30-16(23)12-21/h1-4H,5-12H2,(H,20,24)(H2,19,25,26)/f/h20H,19H2
;
B17 InChIKey         InChI                1.02b NANOCILFNMRPCU-NYPKHHQQCK 
B17 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2 
B17 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2 
B17 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N 
B17 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2)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 
B17 "SYSTEMATIC NAME" ACDLabs              10.04 {11-[(carboxy-kappaO)methyl]-1-oxo-1-(4-sulfamoylphenyl)-5,8-dioxa-2,11-diazatridecan-13-oato(2-)-kappaO~13~}copper 
B17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-[2-[2-(4,8-dioxo-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl)ethoxy]ethoxy]ethyl]-4-sulfamoyl-benzamide         
# 
