data_B30
# 
_chem_comp.id                                    B30 
_chem_comp.name                                  "{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 Cu N3 O7 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                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        420.885 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B30 
_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        2FOV 
_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 
B30 S    S    S  0 1 N N N 10.804 -0.634 14.360 -7.004 -0.685 0.310  S    B30 1  
B30 O1   O1   O  0 1 N N N 10.212 0.622  13.955 -7.877 0.399  0.025  O1   B30 2  
B30 O2   O2   O  0 1 N N N 10.036 -1.838 14.635 -6.987 -1.432 1.518  O2   B30 3  
B30 N1   N1   N  0 1 N N N 11.706 -0.373 15.703 -7.249 -1.790 -0.899 N1   B30 4  
B30 C1   C1   C  0 1 Y N N 13.546 -1.941 10.957 -2.807 0.952  -0.182 C1   B30 5  
B30 C2   C2   C  0 1 Y N N 13.241 -2.795 12.002 -3.881 1.574  -0.820 C2   B30 6  
B30 C3   C3   C  0 1 Y N N 12.442 -2.391 13.047 -5.157 1.070  -0.666 C3   B30 7  
B30 C4   C4   C  0 1 Y N N 11.911 -1.109 13.073 -5.372 -0.049 0.118  C4   B30 8  
B30 C5   C5   C  0 1 Y N N 12.301 -0.212 12.083 -4.312 -0.667 0.758  C5   B30 9  
B30 C6   C6   C  0 1 Y N N 13.032 -0.660 10.999 -3.031 -0.177 0.608  C6   B30 10 
B30 C7   C7   C  0 1 N N N 14.361 -2.465 9.816  -1.438 1.486  -0.343 C7   B30 11 
B30 O7   O7   O  0 1 N N N 14.607 -3.707 9.744  -1.246 2.469  -1.032 O7   B30 12 
B30 N8   N8   N  0 1 N N N 14.836 -1.667 8.864  -0.403 0.883  0.275  N8   B30 13 
B30 C9   C9   C  0 1 N N N 15.795 -1.973 7.783  0.954  1.412  0.115  C9   B30 14 
B30 C10  C10  C  0 1 N N N 15.074 -2.183 6.447  1.935  0.550  0.914  C10  B30 15 
B30 N11  N11  N  0 1 N N N 15.740 -2.964 5.445  3.292  1.080  0.754  N11  B30 16 
B30 C12  C12  C  0 1 N N N 16.137 -2.520 4.174  4.165  0.376  1.726  C12  B30 17 
B30 C13  C13  C  0 1 N N N 15.424 -1.338 3.570  5.595  0.532  1.073  C13  B30 18 
B30 OXA  OXA  O  0 1 N N N 15.653 -0.248 4.124  6.153  1.537  0.855  OXA  B30 19 
B30 OXB  OXB  O  0 1 N N N 14.688 -1.577 2.592  6.112  -0.825 0.797  OXB  B30 20 
B30 C14  C14  C  0 1 N N N 16.131 -4.339 5.769  3.742  0.816  -0.592 C14  B30 21 
B30 C15  C15  C  0 1 N N N 14.984 -5.284 5.446  3.262  -0.422 -1.302 C15  B30 22 
B30 OXC  OXC  O  0 1 N N N 14.162 -4.744 4.659  3.713  -1.661 -0.683 OXC  B30 23 
B30 OXD  OXD  O  0 1 N N N 15.048 -6.392 5.993  2.579  -0.384 -2.284 OXD  B30 24 
B30 CU   CU   CU 0 0 N N N 14.281 -2.896 3.990  5.077  -1.138 -0.283 CU   B30 25 
B30 HN11 1HN1 H  0 0 N N N 11.426 0.486  16.131 -6.545 -1.971 -1.541 HN11 B30 26 
B30 HN12 2HN1 H  0 0 N N N 12.672 -0.320 15.451 -8.096 -2.259 -0.963 HN12 B30 27 
B30 H2   H2   H  0 1 N N N 13.638 -3.799 11.997 -3.715 2.447  -1.433 H2   B30 28 
B30 H3   H3   H  0 1 N N N 12.226 -3.077 13.853 -5.989 1.551  -1.160 H3   B30 29 
B30 H5   H5   H  0 1 N N N 12.033 0.831  12.162 -4.487 -1.540 1.369  H5   B30 30 
B30 H6   H6   H  0 1 N N N 13.205 0.006  10.167 -2.204 -0.663 1.104  H6   B30 31 
B30 HN8  HN8  H  0 1 N N N 14.496 -0.727 8.883  -0.556 0.099  0.824  HN8  B30 32 
B30 H91  1H9  H  0 1 N N N 16.329 -2.899 8.041  1.230  1.394  -0.939 H91  B30 33 
B30 H92  2H9  H  0 1 N N N 16.497 -1.133 7.681  0.990  2.438  0.483  H92  B30 34 
B30 H101 1H10 H  0 0 N N N 14.988 -1.177 6.011  1.659  0.568  1.968  H101 B30 35 
B30 H102 2H10 H  0 0 N N N 14.128 -2.696 6.673  1.899  -0.475 0.546  H102 B30 36 
B30 H121 1H12 H  0 0 N N N 15.897 -3.358 3.503  4.147  0.874  2.688  H121 B30 37 
B30 H122 2H12 H  0 0 N N N 17.197 -2.238 4.257  3.898  -0.667 1.813  H122 B30 38 
B30 H141 1H14 H  0 0 N N N 16.371 -4.408 6.840  3.315  1.667  -1.207 H141 B30 39 
B30 H142 2H14 H  0 0 N N N 17.014 -4.618 5.175  4.806  0.982  -0.743 H142 B30 40 
# 
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 
B30 S   O1   DOUB N N 1  
B30 S   O2   DOUB N N 2  
B30 S   N1   SING N N 3  
B30 S   C4   SING N N 4  
B30 N1  HN11 SING N N 5  
B30 N1  HN12 SING N N 6  
B30 C1  C2   SING Y N 7  
B30 C1  C6   DOUB Y N 8  
B30 C1  C7   SING N N 9  
B30 C2  C3   DOUB Y N 10 
B30 C2  H2   SING N N 11 
B30 C3  C4   SING Y N 12 
B30 C3  H3   SING N N 13 
B30 C4  C5   DOUB Y N 14 
B30 C5  C6   SING Y N 15 
B30 C5  H5   SING N N 16 
B30 C6  H6   SING N N 17 
B30 C7  O7   DOUB N N 18 
B30 C7  N8   SING N N 19 
B30 N8  C9   SING N N 20 
B30 N8  HN8  SING N N 21 
B30 C9  C10  SING N N 22 
B30 C9  H91  SING N N 23 
B30 C9  H92  SING N N 24 
B30 C10 N11  SING N N 25 
B30 C10 H101 SING N N 26 
B30 C10 H102 SING N N 27 
B30 N11 C12  SING N N 28 
B30 N11 C14  SING N N 29 
B30 C12 C13  SING N N 30 
B30 C12 H121 SING N N 31 
B30 C12 H122 SING N N 32 
B30 C13 OXA  DOUB N N 33 
B30 C13 OXB  SING N N 34 
B30 OXB CU   SING N N 35 
B30 C14 C15  SING N N 36 
B30 C14 H141 SING N N 37 
B30 C14 H142 SING N N 38 
B30 C15 OXC  SING N N 39 
B30 C15 OXD  DOUB N N 40 
B30 OXC CU   SING N N 41 
# 
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 
B30 SMILES           ACDLabs              10.04 O=C1O[Cu]OC(=O)CN(C1)CCNC(=O)c2ccc(cc2)S(=O)(=O)N 
B30 InChI            InChI                1.02b 
;InChI=1/C13H17N3O7S.Cu/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20;/h1-4H,5-8H2,(H,15,21)(H,17,18)(H,19,20)(H2,14,22,23);/q;+2/p-2/fC13H15N3O7S.Cu/h15H,14H2;/q-2;m/rC13H15CuN3O7S/c15-25(21,22)10-3-1-9(2-4-10)13(20)16-5-6-17-7-11(18)23-14-24-12(19)8-17/h1-4H,5-8H2,(H,16,20)(H2,15,21,22)/f/h16H,15H2
;
B30 InChIKey         InChI                1.02b IZSCVVCMRVDVFM-FIXAICBCCU 
B30 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2 
B30 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2 
B30 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N 
B30 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCN2CC(=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 
B30 "SYSTEMATIC NAME" ACDLabs              10.04 "{2,2'-[(2-{[(4-sulfamoylphenyl)carbonyl]amino}ethyl)imino]diacetato(2-)-kappaO}copper" 
B30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-(4,8-dioxo-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl)ethyl]-4-sulfamoyl-benzamide 
# 
