data_CUF
#

_chem_comp.id                                   CUF
_chem_comp.name                                 "[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (II)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H38 Cu F2 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Copper (II)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-03-03
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       668.233
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CUF
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       3QSC
_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
CUF  C1   C1   C   0  1  Y  N  N  19.683  24.529   4.502  ?  ?  ?  C1   CUF   1  
CUF  F1   F1   F   0  1  N  N  N  27.543  27.876   4.920  ?  ?  ?  F1   CUF   2  
CUF  N1   N1   N   0  1  N  N  N  22.501  25.623   5.057  ?  ?  ?  N1   CUF   3  
CUF  O1   O1   O   0  1  N  N  N  19.574  25.827   4.905  ?  ?  ?  O1   CUF   4  
CUF  CU1  CU1  CU  0  0  N  N  N  21.135  27.050   5.166  ?  ?  ?  CU1  CUF   5  
CUF  C2   C2   C   0  1  Y  N  N  18.515  23.815   4.255  ?  ?  ?  C2   CUF   6  
CUF  F2   F2   F   0  1  N  N  N  27.252  25.144   4.658  ?  ?  ?  F2   CUF   7  
CUF  N2   N2   N   0  1  N  N  N  22.734  28.238   5.330  ?  ?  ?  N2   CUF   8  
CUF  O2   O2   O   0  1  N  N  N  19.809  28.551   5.204  ?  ?  ?  O2   CUF   9  
CUF  C3   C3   C   0  1  Y  N  N  18.570  22.468   3.911  ?  ?  ?  C3   CUF  10  
CUF  N3   N3   N   0  1  N  N  N  15.803  19.342   1.613  ?  ?  ?  N3   CUF  11  
CUF  O3   O3   O   0  1  N  N  N  17.423  21.780   3.656  ?  ?  ?  O3   CUF  12  
CUF  C4   C4   C   0  1  Y  N  N  19.786  21.805   3.804  ?  ?  ?  C4   CUF  13  
CUF  N4   N4   N   0  1  N  N  N  16.567  35.895   5.906  ?  ?  ?  N4   CUF  14  
CUF  O4   O4   O   0  1  N  N  N  18.315  33.061   5.057  ?  ?  ?  O4   CUF  15  
CUF  C5   C5   C   0  1  Y  N  N  20.979  22.468   4.053  ?  ?  ?  C5   CUF  16  
CUF  C6   C6   C   0  1  Y  N  N  20.985  23.813   4.411  ?  ?  ?  C6   CUF  17  
CUF  C7   C7   C   0  1  N  N  N  22.303  24.457   4.631  ?  ?  ?  C7   CUF  18  
CUF  C8   C8   C   0  1  Y  N  N  23.805  26.135   5.111  ?  ?  ?  C8   CUF  19  
CUF  C9   C9   C   0  1  Y  N  N  24.911  25.344   4.877  ?  ?  ?  C9   CUF  20  
CUF  C10  C10  C   0  1  Y  N  N  26.171  25.928   4.831  ?  ?  ?  C10  CUF  21  
CUF  C11  C11  C   0  1  Y  N  N  26.312  27.312   4.968  ?  ?  ?  C11  CUF  22  
CUF  C12  C12  C   0  1  Y  N  N  25.179  28.114   5.149  ?  ?  ?  C12  CUF  23  
CUF  C13  C13  C   0  1  Y  N  N  23.934  27.511   5.239  ?  ?  ?  C13  CUF  24  
CUF  C14  C14  C   0  1  N  N  N  22.740  29.497   5.211  ?  ?  ?  C14  CUF  25  
CUF  C15  C15  C   0  1  Y  N  N  21.542  30.379   5.183  ?  ?  ?  C15  CUF  26  
CUF  C16  C16  C   0  1  Y  N  N  21.748  31.757   5.156  ?  ?  ?  C16  CUF  27  
CUF  C17  C17  C   0  1  Y  N  N  20.673  32.644   5.120  ?  ?  ?  C17  CUF  28  
CUF  C18  C18  C   0  1  Y  N  N  19.362  32.173   5.102  ?  ?  ?  C18  CUF  29  
CUF  C19  C19  C   0  1  Y  N  N  19.103  30.806   5.124  ?  ?  ?  C19  CUF  30  
CUF  C20  C20  C   0  1  Y  N  N  20.140  29.880   5.163  ?  ?  ?  C20  CUF  31  
CUF  C21  C21  C   0  1  N  N  N  17.498  20.583   2.876  ?  ?  ?  C21  CUF  32  
CUF  C22  C22  C   0  1  N  N  N  16.483  20.645   1.735  ?  ?  ?  C22  CUF  33  
CUF  C23  C23  C   0  1  N  N  N  16.709  18.375   0.957  ?  ?  ?  C23  CUF  34  
CUF  C24  C24  C   0  1  N  N  N  16.032  17.011   0.865  ?  ?  ?  C24  CUF  35  
CUF  C25  C25  C   0  1  N  N  N  14.746  17.138   0.073  ?  ?  ?  C25  CUF  36  
CUF  C26  C26  C   0  1  N  N  N  13.844  18.188   0.686  ?  ?  ?  C26  CUF  37  
CUF  C27  C27  C   0  1  N  N  N  14.569  19.509   0.812  ?  ?  ?  C27  CUF  38  
CUF  C28  C28  C   0  1  N  N  N  18.333  34.230   5.872  ?  ?  ?  C28  CUF  39  
CUF  C29  C29  C   0  1  N  N  N  16.912  34.529   6.353  ?  ?  ?  C29  CUF  40  
CUF  C30  C30  C   0  1  N  N  N  17.090  36.105   4.537  ?  ?  ?  C30  CUF  41  
CUF  C31  C31  C   0  1  N  N  N  16.828  37.557   4.076  ?  ?  ?  C31  CUF  42  
CUF  C32  C32  C   0  1  N  N  N  15.331  37.888   4.125  ?  ?  ?  C32  CUF  43  
CUF  C33  C33  C   0  1  N  N  N  14.750  37.516   5.503  ?  ?  ?  C33  CUF  44  
CUF  C34  C34  C   0  1  N  N  N  15.101  36.061   5.906  ?  ?  ?  C34  CUF  45  
CUF  H1   H1   H   0  1  N  N  N  17.558  24.310   4.331  ?  ?  ?  H1   CUF  46  
CUF  H2   H2   H   0  1  N  N  N  19.803  20.762   3.524  ?  ?  ?  H2   CUF  47  
CUF  H3   H3   H   0  1  N  N  N  21.914  21.934   3.968  ?  ?  ?  H3   CUF  48  
CUF  H4   H4   H   0  1  N  N  N  23.178  23.866   4.403  ?  ?  ?  H4   CUF  49  
CUF  H5   H5   H   0  1  N  N  N  24.798  24.280   4.731  ?  ?  ?  H5   CUF  50  
CUF  H6   H6   H   0  1  N  N  N  25.274  29.188   5.218  ?  ?  ?  H6   CUF  51  
CUF  H7   H7   H   0  1  N  N  N  23.704  29.976   5.121  ?  ?  ?  H7   CUF  52  
CUF  H8   H8   H   0  1  N  N  N  22.756  32.144   5.163  ?  ?  ?  H8   CUF  53  
CUF  H9   H9   H   0  1  N  N  N  20.859  33.708   5.106  ?  ?  ?  H9   CUF  54  
CUF  H10  H10  H   0  1  N  N  N  18.081  30.459   5.111  ?  ?  ?  H10  CUF  55  
CUF  H11  H11  H   0  1  N  N  N  18.511  20.482   2.458  ?  ?  ?  H11  CUF  56  
CUF  H12  H12  H   0  1  N  N  N  17.275  19.716   3.516  ?  ?  ?  H12  CUF  57  
CUF  H13  H13  H   0  1  N  N  N  17.003  20.878   0.794  ?  ?  ?  H13  CUF  58  
CUF  H14  H14  H   0  1  N  N  N  15.740  21.428   1.947  ?  ?  ?  H14  CUF  59  
CUF  H15  H15  H   0  1  N  N  N  16.951  18.731  -0.055  ?  ?  ?  H15  CUF  60  
CUF  H16  H16  H   0  1  N  N  N  17.633  18.284   1.546  ?  ?  ?  H16  CUF  61  
CUF  H17  H17  H   0  1  N  N  N  16.704  16.301   0.361  ?  ?  ?  H17  CUF  62  
CUF  H18  H18  H   0  1  N  N  N  15.805  16.645   1.877  ?  ?  ?  H18  CUF  63  
CUF  H19  H19  H   0  1  N  N  N  14.987  17.429  -0.960  ?  ?  ?  H19  CUF  64  
CUF  H20  H20  H   0  1  N  N  N  14.224  16.169   0.076  ?  ?  ?  H20  CUF  65  
CUF  H21  H21  H   0  1  N  N  N  12.961  18.323   0.043  ?  ?  ?  H21  CUF  66  
CUF  H22  H22  H   0  1  N  N  N  13.531  17.853   1.686  ?  ?  ?  H22  CUF  67  
CUF  H23  H23  H   0  1  N  N  N  13.911  20.237   1.309  ?  ?  ?  H23  CUF  68  
CUF  H24  H24  H   0  1  N  N  N  14.835  19.873  -0.191  ?  ?  ?  H24  CUF  69  
CUF  H25  H25  H   0  1  N  N  N  18.988  34.064   6.740  ?  ?  ?  H25  CUF  70  
CUF  H26  H26  H   0  1  N  N  N  18.711  35.081   5.287  ?  ?  ?  H26  CUF  71  
CUF  H27  H27  H   0  1  N  N  N  16.863  34.467   7.450  ?  ?  ?  H27  CUF  72  
CUF  H28  H28  H   0  1  N  N  N  16.207  33.802   5.924  ?  ?  ?  H28  CUF  73  
CUF  H29  H29  H   0  1  N  N  N  18.173  35.915   4.531  ?  ?  ?  H29  CUF  74  
CUF  H30  H30  H   0  1  N  N  N  16.586  35.411   3.848  ?  ?  ?  H30  CUF  75  
CUF  H31  H31  H   0  1  N  N  N  17.368  38.246   4.741  ?  ?  ?  H31  CUF  76  
CUF  H32  H32  H   0  1  N  N  N  17.186  37.674   3.043  ?  ?  ?  H32  CUF  77  
CUF  H33  H33  H   0  1  N  N  N  15.192  38.965   3.952  ?  ?  ?  H33  CUF  78  
CUF  H34  H34  H   0  1  N  N  N  14.808  37.316   3.344  ?  ?  ?  H34  CUF  79  
CUF  H35  H35  H   0  1  N  N  N  15.167  38.200   6.257  ?  ?  ?  H35  CUF  80  
CUF  H36  H36  H   0  1  N  N  N  13.655  37.615   5.462  ?  ?  ?  H36  CUF  81  
CUF  H37  H37  H   0  1  N  N  N  14.652  35.361   5.186  ?  ?  ?  H37  CUF  82  
CUF  H38  H38  H   0  1  N  N  N  14.707  35.853   6.912  ?  ?  ?  H38  CUF  83  
#   #
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
CUF  C1   O1   SING  N  N   1  
CUF  C1   C2   DOUB  Y  N   2  
CUF  C1   C6   SING  Y  N   3  
CUF  F1   C11  SING  N  N   4  
CUF  N1   C7   DOUB  N  N   5  
CUF  N1   C8   SING  N  N   6  
CUF  C2   C3   SING  Y  N   7  
CUF  C2   H1   SING  N  N   8  
CUF  F2   C10  SING  N  N   9  
CUF  N2   C13  SING  N  N  10  
CUF  N2   C14  DOUB  N  N  11  
CUF  O2   C20  SING  N  N  12  
CUF  C3   O3   SING  N  N  13  
CUF  C3   C4   DOUB  Y  N  14  
CUF  N3   C22  SING  N  N  15  
CUF  N3   C23  SING  N  N  16  
CUF  N3   C27  SING  N  N  17  
CUF  O3   C21  SING  N  N  18  
CUF  C4   C5   SING  Y  N  19  
CUF  C4   H2   SING  N  N  20  
CUF  N4   C29  SING  N  N  21  
CUF  N4   C30  SING  N  N  22  
CUF  N4   C34  SING  N  N  23  
CUF  O4   C18  SING  N  N  24  
CUF  O4   C28  SING  N  N  25  
CUF  C5   C6   DOUB  Y  N  26  
CUF  C5   H3   SING  N  N  27  
CUF  C6   C7   SING  N  N  28  
CUF  C7   H4   SING  N  N  29  
CUF  C8   C9   DOUB  Y  N  30  
CUF  C8   C13  SING  Y  N  31  
CUF  C9   C10  SING  Y  N  32  
CUF  C9   H5   SING  N  N  33  
CUF  C10  C11  DOUB  Y  N  34  
CUF  C11  C12  SING  Y  N  35  
CUF  C12  C13  DOUB  Y  N  36  
CUF  C12  H6   SING  N  N  37  
CUF  C14  C15  SING  N  N  38  
CUF  C14  H7   SING  N  N  39  
CUF  C15  C16  DOUB  Y  N  40  
CUF  C15  C20  SING  Y  N  41  
CUF  C16  C17  SING  Y  N  42  
CUF  C16  H8   SING  N  N  43  
CUF  C17  C18  DOUB  Y  N  44  
CUF  C17  H9   SING  N  N  45  
CUF  C18  C19  SING  Y  N  46  
CUF  C19  C20  DOUB  Y  N  47  
CUF  C19  H10  SING  N  N  48  
CUF  C21  C22  SING  N  N  49  
CUF  C21  H11  SING  N  N  50  
CUF  C21  H12  SING  N  N  51  
CUF  C22  H13  SING  N  N  52  
CUF  C22  H14  SING  N  N  53  
CUF  C23  C24  SING  N  N  54  
CUF  C23  H15  SING  N  N  55  
CUF  C23  H16  SING  N  N  56  
CUF  C24  C25  SING  N  N  57  
CUF  C24  H17  SING  N  N  58  
CUF  C24  H18  SING  N  N  59  
CUF  C25  C26  SING  N  N  60  
CUF  C25  H19  SING  N  N  61  
CUF  C25  H20  SING  N  N  62  
CUF  C26  C27  SING  N  N  63  
CUF  C26  H21  SING  N  N  64  
CUF  C26  H22  SING  N  N  65  
CUF  C27  H23  SING  N  N  66  
CUF  C27  H24  SING  N  N  67  
CUF  C28  C29  SING  N  N  68  
CUF  C28  H25  SING  N  N  69  
CUF  C28  H26  SING  N  N  70  
CUF  C29  H27  SING  N  N  71  
CUF  C29  H28  SING  N  N  72  
CUF  C30  C31  SING  N  N  73  
CUF  C30  H29  SING  N  N  74  
CUF  C30  H30  SING  N  N  75  
CUF  C31  C32  SING  N  N  76  
CUF  C31  H31  SING  N  N  77  
CUF  C31  H32  SING  N  N  78  
CUF  C32  C33  SING  N  N  79  
CUF  C32  H33  SING  N  N  80  
CUF  C32  H34  SING  N  N  81  
CUF  C33  C34  SING  N  N  82  
CUF  C33  H35  SING  N  N  83  
CUF  C33  H36  SING  N  N  84  
CUF  C34  H37  SING  N  N  85  
CUF  C34  H38  SING  N  N  86  
CUF  O2   CU1  SING  N  N  87  
CUF  O1   CU1  SING  N  N  88  
CUF  N1   CU1  SING  N  N  89  
CUF  N2   CU1  SING  N  N  90  
#   #
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
CUF  SMILES            ACDLabs               12.01  "Fc8cc3c(N5=Cc7c(O[Cu]54Oc2cc(OCCN1CCCCC1)ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F"  
CUF  SMILES_CANONICAL  CACTVS                3.370  "Fc1cc2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Cu]|6|3Oc7cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F"  
CUF  SMILES            CACTVS                3.370  "Fc1cc2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Cu]|6|3Oc7cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F"  
CUF  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1cc2c(cc1OCCN3CCCCC3)O[Cu]45[N](=C2)c6cc(c(cc6[N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F"  
CUF  SMILES            "OpenEye OEToolkits"  1.7.0  "c1cc2c(cc1OCCN3CCCCC3)O[Cu]45[N](=C2)c6cc(c(cc6[N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F"  
CUF  InChI             InChI                 1.03   "InChI=1S/C34H40F2N4O4.Cu/c35-29-21-31(37-23-25-7-9-27(19-33(25)41)43-17-15-39-11-3-1-4-12-39)32(22-30(29)36)38-24-26-8-10-28(20-34(26)42)44-18-16-40-13-5-2-6-14-40;/h7-10,19-24,41-42H,1-6,11-18H2;/q;+2/p-2/b37-23+,38-24+;"  
CUF  InChIKey          InChI                 1.03   AXRKNIOXRLONLO-OHUAMDITSA-L  
#
_pdbx_chem_comp_identifier.comp_id          CUF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CUF  "Create component"      2011-03-03  RCSB  
CUF  "Modify aromatic_flag"  2011-06-04  RCSB  
CUF  "Modify descriptor"     2011-06-04  RCSB  
CUF  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CUF
_pdbx_chem_comp_synonyms.name        "N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Copper (II)"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
