data_NUF
#

_chem_comp.id                                   NUF
_chem_comp.name                                 
;[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappa
O}(2-)]nickel (II)
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H38 F2 N4 Ni 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-Nickel (II)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-03-03
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       663.380
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NUF
_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       3QSF
_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
NUF  C1    C1    C   0  1  Y  N  N  19.852  24.562   4.732  ?  ?  ?  C1    NUF   1  
NUF  F1    F1    F   0  1  N  N  N  27.795  27.686   4.876  ?  ?  ?  F1    NUF   2  
NUF  N1    N1    N   0  1  N  N  N  22.704  25.653   5.090  ?  ?  ?  N1    NUF   3  
NUF  O1    O1    O   0  1  N  N  N  19.765  25.892   5.017  ?  ?  ?  O1    NUF   4  
NUF  NI1   NI1   NI  0  0  N  N  N  21.354  27.094   5.209  ?  ?  ?  NI1   NUF   5  
NUF  C2    C2    C   0  1  Y  N  N  18.670  23.847   4.587  ?  ?  ?  C2    NUF   6  
NUF  F2    F2    F   0  1  N  N  N  27.408  25.003   4.667  ?  ?  ?  F2    NUF   7  
NUF  N2    N2    N   0  1  N  N  N  22.972  28.269   5.301  ?  ?  ?  N2    NUF   8  
NUF  O2    O2    O   0  1  N  N  N  20.035  28.589   5.242  ?  ?  ?  O2    NUF   9  
NUF  C3    C3    C   0  1  Y  N  N  18.707  22.481   4.344  ?  ?  ?  C3    NUF  10  
NUF  N3    N3    N   0  1  N  N  N  16.515  19.205   1.868  ?  ?  ?  N3    NUF  11  
NUF  O3    O3    O   0  1  N  N  N  17.554  21.784   4.172  ?  ?  ?  O3    NUF  12  
NUF  C4    C4    C   0  1  Y  N  N  19.913  21.798   4.247  ?  ?  ?  C4    NUF  13  
NUF  N4    N4    N   0  1  N  N  N  17.008  36.224   6.138  ?  ?  ?  N4    NUF  14  
NUF  O4    O4    O   0  1  N  N  N  18.427  33.012   5.064  ?  ?  ?  O4    NUF  15  
NUF  C5    C5    C   0  1  Y  N  N  21.120  22.453   4.403  ?  ?  ?  C5    NUF  16  
NUF  C6    C6    C   0  1  Y  N  N  21.150  23.821   4.645  ?  ?  ?  C6    NUF  17  
NUF  C7    C7    C   0  1  N  N  N  22.483  24.454   4.792  ?  ?  ?  C7    NUF  18  
NUF  C8    C8    C   0  1  Y  N  N  24.009  26.136   5.103  ?  ?  ?  C8    NUF  19  
NUF  C9    C9    C   0  1  Y  N  N  25.084  25.298   4.889  ?  ?  ?  C9    NUF  20  
NUF  C10   C10   C   0  1  Y  N  N  26.356  25.829   4.827  ?  ?  ?  C10   NUF  21  
NUF  C11   C11   C   0  1  Y  N  N  26.543  27.196   4.934  ?  ?  ?  C11   NUF  22  
NUF  C12   C12   C   0  1  Y  N  N  25.442  28.059   5.093  ?  ?  ?  C12   NUF  23  
NUF  C13   C13   C   0  1  Y  N  N  24.172  27.511   5.205  ?  ?  ?  C13   NUF  24  
NUF  C14   C14   C   0  1  N  N  N  22.968  29.536   5.175  ?  ?  ?  C14   NUF  25  
NUF  C15   C15   C   0  1  Y  N  N  21.753  30.422   5.154  ?  ?  ?  C15   NUF  26  
NUF  C16   C16   C   0  1  Y  N  N  21.931  31.814   5.102  ?  ?  ?  C16   NUF  27  
NUF  C17   C17   C   0  1  Y  N  N  20.834  32.684   5.079  ?  ?  ?  C17   NUF  28  
NUF  C18   C18   C   0  1  Y  N  N  19.529  32.177   5.105  ?  ?  ?  C18   NUF  29  
NUF  C19   C19   C   0  1  Y  N  N  19.312  30.812   5.145  ?  ?  ?  C19   NUF  30  
NUF  C20   C20   C   0  1  Y  N  N  20.359  29.911   5.175  ?  ?  ?  C20   NUF  31  
NUF  C21   C21   C   0  1  N  N  N  17.645  20.493   3.578  ?  ?  ?  C21   NUF  32  
NUF  C22   C22   C   0  1  N  N  N  17.109  20.521   2.151  ?  ?  ?  C22   NUF  33  
NUF  C23   C23   C   0  1  N  N  N  16.840  18.779   0.498  ?  ?  ?  C23   NUF  34  
NUF  C24   C24   C   0  1  N  N  N  16.335  17.352   0.290  ?  ?  ?  C24   NUF  35  
NUF  C25   C25   C   0  1  N  N  N  14.838  17.307   0.513  ?  ?  ?  C25   NUF  36  
NUF  C26   C26   C   0  1  N  N  N  14.473  17.877   1.863  ?  ?  ?  C26   NUF  37  
NUF  C27   C27   C   0  1  N  N  N  15.052  19.264   2.039  ?  ?  ?  C27   NUF  38  
NUF  C28   C28   C   0  1  N  N  N  18.434  34.300   5.675  ?  ?  ?  C28   NUF  39  
NUF  C29   C29   C   0  1  N  N  N  16.992  34.806   5.755  ?  ?  ?  C29   NUF  40  
NUF  C30   C30   C   0  1  N  N  N  17.997  36.960   5.333  ?  ?  ?  C30   NUF  41  
NUF  C31   C31   C   0  1  N  N  N  18.154  38.370   5.899  ?  ?  ?  C31   NUF  42  
NUF  C32   C32   C   0  1  N  N  N  16.816  39.102   5.926  ?  ?  ?  C32   NUF  43  
NUF  C33   C33   C   0  1  N  N  N  15.696  38.240   6.523  ?  ?  ?  C33   NUF  44  
NUF  C34   C34   C   0  1  N  N  N  15.684  36.824   5.941  ?  ?  ?  C34   NUF  45  
NUF  H2    H2    H   0  1  N  N  N  17.720  24.355   4.664  ?  ?  ?  H2    NUF  46  
NUF  H4    H4    H   0  1  N  N  N  19.907  20.737   4.046  ?  ?  ?  H4    NUF  47  
NUF  H5    H5    H   0  1  N  N  N  22.045  21.899   4.336  ?  ?  ?  H5    NUF  48  
NUF  H7    H7    H   0  1  N  N  N  23.345  23.824   4.627  ?  ?  ?  H7    NUF  49  
NUF  H9    H9    H   0  1  N  N  N  24.931  24.235   4.771  ?  ?  ?  H9    NUF  50  
NUF  H12   H12   H   0  1  N  N  N  25.583  29.129   5.127  ?  ?  ?  H12   NUF  51  
NUF  H14   H14   H   0  1  N  N  N  23.928  30.020   5.074  ?  ?  ?  H14   NUF  52  
NUF  H16   H16   H   0  1  N  N  N  22.931  32.221   5.079  ?  ?  ?  H16   NUF  53  
NUF  H17   H17   H   0  1  N  N  N  20.995  33.751   5.041  ?  ?  ?  H17   NUF  54  
NUF  H19   H19   H   0  1  N  N  N  18.298  30.441   5.153  ?  ?  ?  H19   NUF  55  
NUF  H21   H21   H   0  1  N  N  N  18.699  20.178   3.561  ?  ?  ?  H21   NUF  56  
NUF  H21A  H21A  H   0  0  N  N  N  17.052  19.781   4.171  ?  ?  ?  H21A  NUF  57  
NUF  H22   H22   H   0  1  N  N  N  17.928  20.725   1.445  ?  ?  ?  H22   NUF  58  
NUF  H22A  H22A  H   0  0  N  N  N  16.347  21.308   2.050  ?  ?  ?  H22A  NUF  59  
NUF  H23   H23   H   0  1  N  N  N  16.354  19.452  -0.224  ?  ?  ?  H23   NUF  60  
NUF  H23A  H23A  H   0  0  N  N  N  17.929  18.811   0.349  ?  ?  ?  H23A  NUF  61  
NUF  H24   H24   H   0  1  N  N  N  16.562  17.029  -0.737  ?  ?  ?  H24   NUF  62  
NUF  H24A  H24A  H   0  0  N  N  N  16.832  16.680   1.005  ?  ?  ?  H24A  NUF  63  
NUF  H25   H25   H   0  1  N  N  N  14.342  17.899  -0.270  ?  ?  ?  H25   NUF  64  
NUF  H25A  H25A  H   0  0  N  N  N  14.501  16.261   0.464  ?  ?  ?  H25A  NUF  65  
NUF  H26   H26   H   0  1  N  N  N  13.377  17.934   1.943  ?  ?  ?  H26   NUF  66  
NUF  H26A  H26A  H   0  0  N  N  N  14.873  17.220   2.649  ?  ?  ?  H26A  NUF  67  
NUF  H27   H27   H   0  1  N  N  N  14.814  19.637   3.046  ?  ?  ?  H27   NUF  68  
NUF  H27A  H27A  H   0  0  N  N  N  14.621  19.941   1.287  ?  ?  ?  H27A  NUF  69  
NUF  H28   H28   H   0  1  N  N  N  18.861  34.231   6.686  ?  ?  ?  H28   NUF  70  
NUF  H28A  H28A  H   0  0  N  N  N  19.040  34.994   5.074  ?  ?  ?  H28A  NUF  71  
NUF  H29   H29   H   0  1  N  N  N  16.437  34.225   6.506  ?  ?  ?  H29   NUF  72  
NUF  H29A  H29A  H   0  0  N  N  N  16.504  34.692   4.776  ?  ?  ?  H29A  NUF  73  
NUF  H30   H30   H   0  1  N  N  N  18.965  36.438   5.370  ?  ?  ?  H30   NUF  74  
NUF  H30A  H30A  H   0  0  N  N  N  17.654  37.018   4.290  ?  ?  ?  H30A  NUF  75  
NUF  H31   H31   H   0  1  N  N  N  18.544  38.301   6.925  ?  ?  ?  H31   NUF  76  
NUF  H31A  H31A  H   0  0  N  N  N  18.856  38.933   5.266  ?  ?  ?  H31A  NUF  77  
NUF  H32   H32   H   0  1  N  N  N  16.925  40.009   6.539  ?  ?  ?  H32   NUF  78  
NUF  H32A  H32A  H   0  0  N  N  N  16.541  39.368   4.895  ?  ?  ?  H32A  NUF  79  
NUF  H33   H33   H   0  1  N  N  N  15.849  38.171   7.610  ?  ?  ?  H33   NUF  80  
NUF  H33A  H33A  H   0  0  N  N  N  14.730  38.718   6.302  ?  ?  ?  H33A  NUF  81  
NUF  H34   H34   H   0  1  N  N  N  15.451  36.866   4.867  ?  ?  ?  H34   NUF  82  
NUF  H34A  H34A  H   0  0  N  N  N  14.922  36.218   6.453  ?  ?  ?  H34A  NUF  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
NUF  C1   O1    SING  N  N   1  
NUF  C1   C2    DOUB  Y  N   2  
NUF  C1   C6    SING  Y  N   3  
NUF  F1   C11   SING  N  N   4  
NUF  N1   NI1   SING  N  N   5  
NUF  N1   C7    DOUB  N  N   6  
NUF  N1   C8    SING  N  N   7  
NUF  O1   NI1   SING  N  N   8  
NUF  NI1  N2    SING  N  N   9  
NUF  NI1  O2    SING  N  N  10  
NUF  C2   C3    SING  Y  N  11  
NUF  C2   H2    SING  N  N  12  
NUF  F2   C10   SING  N  N  13  
NUF  N2   C13   SING  N  N  14  
NUF  N2   C14   DOUB  N  N  15  
NUF  O2   C20   SING  N  N  16  
NUF  C3   O3    SING  N  N  17  
NUF  C3   C4    DOUB  Y  N  18  
NUF  N3   C22   SING  N  N  19  
NUF  N3   C23   SING  N  N  20  
NUF  N3   C27   SING  N  N  21  
NUF  O3   C21   SING  N  N  22  
NUF  C4   C5    SING  Y  N  23  
NUF  C4   H4    SING  N  N  24  
NUF  N4   C29   SING  N  N  25  
NUF  N4   C30   SING  N  N  26  
NUF  N4   C34   SING  N  N  27  
NUF  O4   C18   SING  N  N  28  
NUF  O4   C28   SING  N  N  29  
NUF  C5   C6    DOUB  Y  N  30  
NUF  C5   H5    SING  N  N  31  
NUF  C6   C7    SING  N  N  32  
NUF  C7   H7    SING  N  N  33  
NUF  C8   C9    DOUB  Y  N  34  
NUF  C8   C13   SING  Y  N  35  
NUF  C9   C10   SING  Y  N  36  
NUF  C9   H9    SING  N  N  37  
NUF  C10  C11   DOUB  Y  N  38  
NUF  C11  C12   SING  Y  N  39  
NUF  C12  C13   DOUB  Y  N  40  
NUF  C12  H12   SING  N  N  41  
NUF  C14  C15   SING  N  N  42  
NUF  C14  H14   SING  N  N  43  
NUF  C15  C16   DOUB  Y  N  44  
NUF  C15  C20   SING  Y  N  45  
NUF  C16  C17   SING  Y  N  46  
NUF  C16  H16   SING  N  N  47  
NUF  C17  C18   DOUB  Y  N  48  
NUF  C17  H17   SING  N  N  49  
NUF  C18  C19   SING  Y  N  50  
NUF  C19  C20   DOUB  Y  N  51  
NUF  C19  H19   SING  N  N  52  
NUF  C21  C22   SING  N  N  53  
NUF  C21  H21   SING  N  N  54  
NUF  C21  H21A  SING  N  N  55  
NUF  C22  H22   SING  N  N  56  
NUF  C22  H22A  SING  N  N  57  
NUF  C23  C24   SING  N  N  58  
NUF  C23  H23   SING  N  N  59  
NUF  C23  H23A  SING  N  N  60  
NUF  C24  C25   SING  N  N  61  
NUF  C24  H24   SING  N  N  62  
NUF  C24  H24A  SING  N  N  63  
NUF  C25  C26   SING  N  N  64  
NUF  C25  H25   SING  N  N  65  
NUF  C25  H25A  SING  N  N  66  
NUF  C26  C27   SING  N  N  67  
NUF  C26  H26   SING  N  N  68  
NUF  C26  H26A  SING  N  N  69  
NUF  C27  H27   SING  N  N  70  
NUF  C27  H27A  SING  N  N  71  
NUF  C28  C29   SING  N  N  72  
NUF  C28  H28   SING  N  N  73  
NUF  C28  H28A  SING  N  N  74  
NUF  C29  H29   SING  N  N  75  
NUF  C29  H29A  SING  N  N  76  
NUF  C30  C31   SING  N  N  77  
NUF  C30  H30   SING  N  N  78  
NUF  C30  H30A  SING  N  N  79  
NUF  C31  C32   SING  N  N  80  
NUF  C31  H31   SING  N  N  81  
NUF  C31  H31A  SING  N  N  82  
NUF  C32  C33   SING  N  N  83  
NUF  C32  H32   SING  N  N  84  
NUF  C32  H32A  SING  N  N  85  
NUF  C33  C34   SING  N  N  86  
NUF  C33  H33   SING  N  N  87  
NUF  C33  H33A  SING  N  N  88  
NUF  C34  H34   SING  N  N  89  
NUF  C34  H34A  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
NUF  SMILES            ACDLabs               12.01  "Fc8cc3c(N5=Cc7c(O[Ni]54Oc2cc(OCCN1CCCCC1)ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F"  
NUF  SMILES_CANONICAL  CACTVS                3.370  "Fc1cc2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Ni]|6|3Oc7cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F"  
NUF  SMILES            CACTVS                3.370  "Fc1cc2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Ni]|6|3Oc7cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F"  
NUF  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1cc2c(cc1OCCN3CCCCC3)O[Ni]45[N](=C2)c6cc(c(cc6[N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F"  
NUF  SMILES            "OpenEye OEToolkits"  1.7.0  "c1cc2c(cc1OCCN3CCCCC3)O[Ni]45[N](=C2)c6cc(c(cc6[N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F"  
NUF  InChI             InChI                 1.03   "InChI=1S/C34H40F2N4O4.Ni/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+;"  
NUF  InChIKey          InChI                 1.03   KYJUZDGNLQRIDM-OHUAMDITSA-L  
#
_pdbx_chem_comp_identifier.comp_id          NUF
_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-)]nickel"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NUF  "Create component"   2011-03-03  RCSB  
NUF  "Modify descriptor"  2011-06-04  RCSB  
NUF  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NUF
_pdbx_chem_comp_synonyms.name        "N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Nickel (II)"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
