data_B15
# 
_chem_comp.id                                    B15 
_chem_comp.name                                  "[2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 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                     2006-02-02 
_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                        511.008 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B15 
_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        ? 
_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 
B15 C1   C1   C  0 1 Y N N -25.931 -2.860 0.473  5.554  0.452  -0.547 C1   B15 1  
B15 C2   C2   C  0 1 Y N N -26.180 -4.212 0.743  6.352  -0.358 -1.334 C2   B15 2  
B15 C3   C3   C  0 1 Y N N -25.951 -5.196 -0.223 7.719  -0.389 -1.131 C3   B15 3  
B15 C4   C4   C  0 1 Y N N -25.459 -4.851 -1.485 8.289  0.390  -0.141 C4   B15 4  
B15 C5   C5   C  0 1 Y N N -25.167 -3.510 -1.747 7.491  1.196  0.649  C5   B15 5  
B15 C6   C6   C  0 1 Y N N -25.410 -2.530 -0.782 6.124  1.230  0.443  C6   B15 6  
B15 C7   C7   C  0 1 N N N -26.251 -1.785 1.489  4.064  0.486  -0.769 C7   B15 7  
B15 C8   C8   C  0 1 N N N -25.046 -0.892 1.819  3.395  -0.581 0.100  C8   B15 8  
B15 C16  C16  C  0 1 Y N N -21.882 2.070  1.067  -2.236 -0.428 -0.759 C16  B15 9  
B15 C10  C10  C  0 1 N N N -22.732 -1.266 2.674  1.146  -1.406 0.549  C10  B15 10 
B15 C11  C11  C  0 1 Y N N -22.469 1.066  3.602  -1.147 -2.259 1.018  C11  B15 11 
B15 C12  C12  C  0 1 Y N N -22.202 2.419  3.425  -2.510 -2.222 0.811  C12  B15 12 
B15 C13  C13  C  0 1 Y N N -22.460 0.211  2.493  -0.316 -1.372 0.332  C13  B15 13 
B15 C14  C14  C  0 1 Y N N -22.155 0.705  1.230  -0.871 -0.450 -0.557 C14  B15 14 
B15 C15  C15  C  0 1 Y N N -21.910 2.942  2.153  -3.054 -1.309 -0.075 C15  B15 15 
B15 C17  C17  C  0 1 N N N -21.611 4.417  1.968  -4.544 -1.275 -0.296 C17  B15 16 
B15 C19  C19  C  0 1 N N N -23.906 4.950  1.372  -4.909 0.973  0.397  C19  B15 17 
B15 C20  C20  C  0 1 N N N -24.696 4.148  0.337  -6.083 1.724  1.140  C20  B15 18 
B15 C21  C21  C  0 1 N N N -22.069 6.387  0.679  -6.595 -0.697 0.737  C21  B15 19 
B15 C22  C22  C  0 1 N N N -22.840 6.981  -0.495 -7.282 -1.047 -0.556 C22  B15 20 
B15 N1   N1   N  0 1 N N N -23.591 -6.558 -2.780 10.701 1.521  -0.845 N1   B15 21 
B15 N9   N9   N  0 1 N N N -23.956 -1.739 2.305  1.946  -0.548 -0.115 N9   B15 22 
B15 N18  N18  N  0 1 N N N -22.499 5.023  0.981  -5.173 -0.447 0.737  N18  B15 23 
B15 O1   O1   O  0 1 N N N -26.003 -7.277 -2.470 10.473 -0.889 -0.418 O1   B15 24 
B15 O2   O2   O  0 1 N N N -25.468 -5.490 -4.059 10.233 0.788  1.454  O2   B15 25 
B15 O10  O10  O  0 1 N N N -21.901 -2.021 3.143  1.627  -2.206 1.327  O10  B15 26 
B15 O3   O3   O  0 1 N N N -25.256 4.944  -0.616 -6.882 2.429  0.117  O3   B15 27 
B15 O4   O4   O  0 1 N N N -22.652 6.271  -1.643 -7.257 0.029  -1.540 O4   B15 28 
B15 O5   O5   O  0 1 N N N -24.823 2.944  0.376  -6.282 1.733  2.293  O5   B15 29 
B15 O6   O6   O  0 1 N N N -23.538 7.968  -0.406 -7.802 -2.106 -0.750 O6   B15 30 
B15 S    S    S  0 1 N N N -25.215 -6.094 -2.763 10.031 0.351  0.117  S    B15 31 
B15 CU   CU   CU 0 0 N N N -24.111 5.245  -1.994 -7.410 1.151  -0.534 CU   B15 32 
B15 H2   H2   H  0 1 N N N -26.555 -4.499 1.714  5.907  -0.967 -2.107 H2   B15 33 
B15 H3   H3   H  0 1 N N N -26.156 -6.231 0.008  8.342  -1.022 -1.745 H3   B15 34 
B15 H5   H5   H  0 1 N N N -24.750 -3.229 -2.703 7.935  1.805  1.422  H5   B15 35 
B15 H6   H6   H  0 1 N N N -25.191 -1.497 -1.010 5.501  1.863  1.058  H6   B15 36 
B15 H71  1H7  H  0 1 N N N -26.554 -2.289 2.419  3.679  1.469  -0.498 H71  B15 37 
B15 H72  2H7  H  0 1 N N N -27.050 -1.149 1.079  3.848  0.288  -1.818 H72  B15 38 
B15 H81  1H8  H  0 1 N N N -25.323 -0.158 2.590  3.780  -1.564 -0.171 H81  B15 39 
B15 H82  2H8  H  0 1 N N N -24.724 -0.353 0.916  3.611  -0.383 1.150  H82  B15 40 
B15 H16  H16  H  0 1 N N N -21.646 2.452  0.085  -2.667 0.282  -1.449 H16  B15 41 
B15 H11  H11  H  0 1 N N N -22.682 0.678  4.587  -0.723 -2.972 1.710  H11  B15 42 
B15 H12  H12  H  0 1 N N N -22.219 3.080  4.279  -3.154 -2.907 1.342  H12  B15 43 
B15 H14  H14  H  0 1 N N N -22.129 0.041  0.379  -0.234 0.239  -1.091 H14  B15 44 
B15 H171 1H17 H  0 0 N N N -20.576 4.518  1.611  -4.756 -0.852 -1.279 H171 B15 45 
B15 H172 2H17 H  0 0 N N N -21.749 4.930  2.931  -4.943 -2.288 -0.243 H172 B15 46 
B15 H191 1H19 H  0 0 N N N -23.984 4.453  2.350  -3.956 1.293  0.802  H191 B15 47 
B15 H192 2H19 H  0 0 N N N -24.319 5.968  1.435  -4.964 1.140  -0.668 H192 B15 48 
B15 H211 1H21 H  0 0 N N N -22.262 7.010  1.565  -6.721 -1.626 1.373  H211 B15 49 
B15 H212 2H21 H  0 0 N N N -20.999 6.370  0.425  -7.169 0.018  1.320  H212 B15 50 
B15 HN11 1HN1 H  0 0 N N N -23.041 -5.864 -2.314 11.348 1.278  -1.525 HN11 B15 51 
B15 HN12 2HN1 H  0 0 N N N -23.280 -6.650 -3.726 10.443 2.449  -0.730 HN12 B15 52 
B15 HN9  HN9  H  0 1 N N N -24.119 -2.723 2.370  1.563  0.091  -0.736 HN9  B15 53 
# 
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 
B15 C1  C2   SING Y N 1  
B15 C1  C6   DOUB Y N 2  
B15 C1  C7   SING N N 3  
B15 C2  C3   DOUB Y N 4  
B15 C2  H2   SING N N 5  
B15 C3  C4   SING Y N 6  
B15 C3  H3   SING N N 7  
B15 C4  C5   DOUB Y N 8  
B15 C4  S    SING N N 9  
B15 C5  C6   SING Y N 10 
B15 C5  H5   SING N N 11 
B15 C6  H6   SING N N 12 
B15 C7  C8   SING N N 13 
B15 C7  H71  SING N N 14 
B15 C7  H72  SING N N 15 
B15 C8  N9   SING N N 16 
B15 C8  H81  SING N N 17 
B15 C8  H82  SING N N 18 
B15 C16 C14  SING Y N 19 
B15 C16 C15  DOUB Y N 20 
B15 C16 H16  SING N N 21 
B15 C10 C13  SING N N 22 
B15 C10 N9   SING N N 23 
B15 C10 O10  DOUB N N 24 
B15 C11 C12  DOUB Y N 25 
B15 C11 C13  SING Y N 26 
B15 C11 H11  SING N N 27 
B15 C12 C15  SING Y N 28 
B15 C12 H12  SING N N 29 
B15 C13 C14  DOUB Y N 30 
B15 C14 H14  SING N N 31 
B15 C15 C17  SING N N 32 
B15 C17 N18  SING N N 33 
B15 C17 H171 SING N N 34 
B15 C17 H172 SING N N 35 
B15 C19 C20  SING N N 36 
B15 C19 N18  SING N N 37 
B15 C19 H191 SING N N 38 
B15 C19 H192 SING N N 39 
B15 C20 O3   SING N N 40 
B15 C20 O5   DOUB N N 41 
B15 C21 C22  SING N N 42 
B15 C21 N18  SING N N 43 
B15 C21 H211 SING N N 44 
B15 C21 H212 SING N N 45 
B15 C22 O4   SING N N 46 
B15 C22 O6   DOUB N N 47 
B15 N1  S    SING N N 48 
B15 N1  HN11 SING N N 49 
B15 N1  HN12 SING N N 50 
B15 N9  HN9  SING N N 51 
B15 O1  S    DOUB N N 52 
B15 O2  S    DOUB N N 53 
B15 O3  CU   SING N N 54 
B15 O4  CU   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 
B15 SMILES           ACDLabs              10.04 O=C1O[Cu]OC(=O)CN(C1)Cc3ccc(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)cc3 
B15 InChI            InChI                1.02b 
;InChI=1/C20H23N3O7S.Cu/c21-31(29,30)17-7-3-14(4-8-17)9-10-22-20(28)16-5-1-15(2-6-16)11-23(12-18(24)25)13-19(26)27;/h1-8H,9-13H2,(H,22,28)(H,24,25)(H,26,27)(H2,21,29,30);/q;+2/p-2/fC20H21N3O7S.Cu/h22H,21H2;/q-2;m/rC20H21CuN3O7S/c22-32(28,29)17-7-3-14(4-8-17)9-10-23-20(27)16-5-1-15(2-6-16)11-24-12-18(25)30-21-31-19(26)13-24/h1-8H,9-13H2,(H,23,27)(H2,22,28,29)/f/h23H,22H2
;
B15 InChIKey         InChI                1.02b BUBSRKBUGUALLJ-HJPLFKOWCB 
B15 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2)cc1 
B15 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2)cc1 
B15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCNC(=O)c2ccc(cc2)CN3CC(=O)O[Cu]OC(=O)C3)S(=O)(=O)N 
B15 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCNC(=O)c2ccc(cc2)CN3CC(=O)O[Cu]OC(=O)C3)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 
B15 "SYSTEMATIC NAME" ACDLabs              10.04 "{2,2'-[(4-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}benzyl)imino]diacetato(2-)-kappaO}copper"              
B15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(4,8-dioxo-1,3-dioxa-6-aza-2$l^{2}-cupracyclooct-6-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide 
# 
