data_CUS
# 
_chem_comp.id                                    CUS 
_chem_comp.name                                  (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II) 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 Cu N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-15 
_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                        296.809 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CUS 
_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   Y 
_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 
CUS O2   O2   O  0 1 N N N 1.037  7.915  2.496 ? ? ? O2   CUS 1  
CUS C8   C8   C  0 1 N N N 1.329  6.749  2.724 ? ? ? C8   CUS 2  
CUS O3   O3   O  0 1 N N N 2.282  6.039  1.875 ? ? ? O3   CUS 3  
CUS C9   C9   C  0 1 N N S 0.762  5.972  3.881 ? ? ? C9   CUS 4  
CUS C10  C10  C  0 1 N N N 1.756  6.138  5.029 ? ? ? C10  CUS 5  
CUS C11  C11  C  0 1 N N N 1.358  7.138  6.107 ? ? ? C11  CUS 6  
CUS C16  C16  C  0 1 N N N 1.206  6.408  7.431 ? ? ? C16  CUS 7  
CUS C12  C12  C  0 1 N N N 2.408  8.240  6.241 ? ? ? C12  CUS 8  
CUS N1   N1   N  0 1 N N N 0.807  4.535  3.564 ? ? ? N1   CUS 9  
CUS CU1  CU1  CU 0 0 N N N 2.140  3.933  2.133 ? ? ? CU1  CUS 10 
CUS C1   C1   C  0 1 N N N 0.064  3.723  4.181 ? ? ? C1   CUS 11 
CUS C2   C2   C  0 1 Y N N -0.005 2.253  4.023 ? ? ? C2   CUS 12 
CUS C7   C7   C  0 1 Y N N 0.787  1.474  3.171 ? ? ? C7   CUS 13 
CUS O1   O1   O  0 1 N N N 1.757  1.972  2.349 ? ? ? O1   CUS 14 
CUS C6   C6   C  0 1 Y N N 0.612  0.086  3.117 ? ? ? C6   CUS 15 
CUS C5   C5   C  0 1 Y N N -0.356 -0.523 3.906 ? ? ? C5   CUS 16 
CUS C4   C4   C  0 1 Y N N -1.149 0.249  4.760 ? ? ? C4   CUS 17 
CUS C3   C3   C  0 1 Y N N -0.969 1.622  4.814 ? ? ? C3   CUS 18 
CUS H5   H5   H  0 1 N N N -0.496 -1.593 3.860 ? ? ? H5   CUS 19 
CUS H4   H4   H  0 1 N N N -1.900 -0.223 5.376 ? ? ? H4   CUS 20 
CUS H3   H3   H  0 1 N N N -1.583 2.213  5.477 ? ? ? H3   CUS 21 
CUS H1   H1   H  0 1 N N N -0.603 4.153  4.914 ? ? ? H1   CUS 22 
CUS H9   H9   H  0 1 N N N -0.260 6.311  4.106 ? ? ? H9   CUS 23 
CUS H101 1H10 H  0 0 N N N 1.867  5.157  5.514 ? ? ? H101 CUS 24 
CUS H102 2H10 H  0 0 N N N 2.679  6.530  4.577 ? ? ? H102 CUS 25 
CUS H11  H11  H  0 1 N N N 0.403  7.606  5.824 ? ? ? H11  CUS 26 
CUS H161 1H16 H  0 0 N N N 1.169  5.324  7.250 ? ? ? H161 CUS 27 
CUS H162 2H16 H  0 0 N N N 2.063  6.643  8.079 ? ? ? H162 CUS 28 
CUS H163 3H16 H  0 0 N N N 0.276  6.729  7.922 ? ? ? H163 CUS 29 
CUS H121 1H12 H  0 0 N N N 2.660  8.380  7.303 ? ? ? H121 CUS 30 
CUS H122 2H12 H  0 0 N N N 3.312  7.954  5.684 ? ? ? H122 CUS 31 
CUS H123 3H12 H  0 0 N N N 2.007  9.180  5.833 ? ? ? H123 CUS 32 
CUS H6   H6   H  0 1 N N N 1.229  -0.511 2.462 ? ? ? H6   CUS 33 
# 
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 
CUS O2  CU1  SING N N 1  
CUS O2  C8   SING N N 2  
CUS C8  O3   DOUB N N 3  
CUS C8  C9   SING N N 4  
CUS C9  N1   SING N N 5  
CUS C9  H9   SING N N 6  
CUS C9  C10  SING N N 7  
CUS C10 H101 SING N N 8  
CUS C10 H102 SING N N 9  
CUS C10 C11  SING N N 10 
CUS C11 H11  SING N N 11 
CUS C11 C16  SING N N 12 
CUS C11 C12  SING N N 13 
CUS C16 H161 SING N N 14 
CUS C16 H162 SING N N 15 
CUS C16 H163 SING N N 16 
CUS C12 H121 SING N N 17 
CUS C12 H122 SING N N 18 
CUS C12 H123 SING N N 19 
CUS N1  C1   DOUB N N 20 
CUS N1  CU1  SING N N 21 
CUS CU1 O1   SING N N 22 
CUS C1  C2   SING N N 23 
CUS C1  H1   SING N N 24 
CUS C2  C3   DOUB Y N 25 
CUS C2  C7   SING Y N 26 
CUS C7  O1   SING N N 27 
CUS C7  C6   DOUB Y N 28 
CUS C6  C5   SING Y N 29 
CUS C6  H6   SING N N 30 
CUS C5  H5   SING N N 31 
CUS C5  C4   DOUB Y N 32 
CUS C4  H4   SING N N 33 
CUS C4  C3   SING Y N 34 
CUS C3  H3   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 
CUS InChI            InChI                1.02b 
;InChI=1/C13H17NO3.Cu/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15;/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17);/q;+2/p-2/b14-8+;/t11-;/m0./s1/fC13H15NO3.Cu/h15h;/q-2;m/rC13H15CuNO3/c1-9(2)7-11-13(16)18-14-15(11)8-10-5-3-4-6-12(10)17-14/h3-6,8-9,11H,7H2,1-2H3/t11-/m0/s1
;
CUS InChIKey         InChI                1.02b KPMFLJZVJBUURT-QUJLGKBQDT 
CUS SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H]1N|2=Cc3ccccc3O[Cu]|2OC1=O 
CUS SMILES           CACTVS               3.341 CC(C)C[CH]1N|2=Cc3ccccc3O[Cu]|2OC1=O 
CUS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H]1C(=O)O[Cu]2[N]1=Cc3ccccc3O2 
CUS SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC1C(=O)O[Cu]2[N]1=Cc3ccccc3O2 
# 
