data_NTE
#

_chem_comp.id                                   NTE
_chem_comp.name                                 
;[3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(E)-2-nitroethenyl]porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipro
panoato(2-)]iron
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H31 Fe N5 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Nitriheme
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-03-02
_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                       661.485
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NTE
_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       3OO4
_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
NTE  N     N     N    0  1  Y  N  N  12.066   1.343  13.776  ?  ?  ?  N     NTE   1  
NTE  FE    FE    FE   0  0  N  N  N  13.557   2.297  14.866  ?  ?  ?  FE    NTE   2  
NTE  O1    O1    O   -1  1  N  N  N   8.476   8.864  11.664  ?  ?  ?  O1    NTE   3  
NTE  O2    O2    O    0  1  N  N  N   7.940   6.823  11.793  ?  ?  ?  O2    NTE   4  
NTE  NA    NA    N    0  1  Y  N  N  14.954   3.223  16.097  ?  ?  ?  NA    NTE   5  
NTE  NB    NB    N    0  1  N  N  N  12.704   4.151  14.458  ?  ?  ?  NB    NTE   6  
NTE  NC    NC    N    1  1  N  N  N   8.701   7.738  12.078  ?  ?  ?  NC    NTE   7  
NTE  ND    ND    N    0  1  N  N  N  14.336   0.437  15.387  ?  ?  ?  ND    NTE   8  
NTE  C1A   C1A   C    0  1  Y  N  N  15.950   2.629  16.754  ?  ?  ?  C1A   NTE   9  
NTE  O1A   O1A   O    0  1  N  N  N  20.409   2.945  19.386  ?  ?  ?  O1A   NTE  10  
NTE  C1B   C1B   C    0  1  N  N  N  13.067   5.335  14.955  ?  ?  ?  C1B   NTE  11  
NTE  C1C   C1C   C    0  1  Y  N  N  11.099   1.947  13.079  ?  ?  ?  C1C   NTE  12  
NTE  C1D   C1D   C    0  1  N  N  N  13.831  -0.750  15.047  ?  ?  ?  C1D   NTE  13  
NTE  O1D   O1D   O    0  1  N  N  N  17.381  -2.419  20.458  ?  ?  ?  O1D   NTE  14  
NTE  C2A   C2A   C    0  1  Y  N  N  16.717   3.616  17.540  ?  ?  ?  C2A   NTE  15  
NTE  O2A   O2A   O    0  1  N  N  N  21.370   3.811  17.576  ?  ?  ?  O2A   NTE  16  
NTE  C2B   C2B   C    0  1  N  N  N  12.196   6.436  14.463  ?  ?  ?  C2B   NTE  17  
NTE  C2C   C2C   C    0  1  Y  N  N  10.196   0.955  12.454  ?  ?  ?  C2C   NTE  18  
NTE  C2D   C2D   C    0  1  N  N  N  14.637  -1.852  15.629  ?  ?  ?  C2D   NTE  19  
NTE  O2D   O2D   O    0  1  N  N  N  17.438  -4.088  19.058  ?  ?  ?  O2D   NTE  20  
NTE  C3A   C3A   C    0  1  Y  N  N  16.109   4.840  17.284  ?  ?  ?  C3A   NTE  21  
NTE  C3B   C3B   C    0  1  N  N  N  11.303   5.793  13.632  ?  ?  ?  C3B   NTE  22  
NTE  C3C   C3C   C    0  1  Y  N  N  10.697  -0.266  12.845  ?  ?  ?  C3C   NTE  23  
NTE  C3D   C3D   C    0  1  N  N  N  15.658  -1.233  16.316  ?  ?  ?  C3D   NTE  24  
NTE  C4A   C4A   C    0  1  Y  N  N  14.996   4.525  16.364  ?  ?  ?  C4A   NTE  25  
NTE  C4B   C4B   C    0  1  N  N  N  11.653   4.354  13.664  ?  ?  ?  C4B   NTE  26  
NTE  C4C   C4C   C    0  1  Y  N  N  11.876   0.028  13.678  ?  ?  ?  C4C   NTE  27  
NTE  C4D   C4D   C    0  1  N  N  N  15.419   0.225  16.140  ?  ?  ?  C4D   NTE  28  
NTE  CAA   CAA   C    0  1  N  N  N  17.922   3.328  18.405  ?  ?  ?  CAA   NTE  29  
NTE  CAB   CAB   C    0  1  N  N  N  10.147   6.246  12.808  ?  ?  ?  CAB   NTE  30  
NTE  CAC   CAC   C    0  1  N  N  N  10.266  -1.662  12.571  ?  ?  ?  CAC   NTE  31  
NTE  CAD   CAD   C    0  1  N  N  N  16.763  -1.895  17.110  ?  ?  ?  CAD   NTE  32  
NTE  CBA   CBA   C    0  1  N  N  N  19.059   4.209  17.898  ?  ?  ?  CBA   NTE  33  
NTE  CBB   CBB   C    0  1  N  N  N   9.706   7.496  12.812  ?  ?  ?  CBB   NTE  34  
NTE  CBC   CBC   C    0  1  N  N  N   8.979  -1.983  12.655  ?  ?  ?  CBC   NTE  35  
NTE  CBD   CBD   C    0  1  N  N  N  16.119  -2.177  18.470  ?  ?  ?  CBD   NTE  36  
NTE  CGA   CGA   C    0  1  N  N  N  20.378   3.611  18.319  ?  ?  ?  CGA   NTE  37  
NTE  CGD   CGD   C    0  1  N  N  N  17.047  -2.948  19.385  ?  ?  ?  CGD   NTE  38  
NTE  CHA   CHA   C    0  1  N  N  N  16.318   1.204  16.772  ?  ?  ?  CHA   NTE  39  
NTE  CHB   CHB   C    0  1  N  N  N  14.151   5.621  15.896  ?  ?  ?  CHB   NTE  40  
NTE  CHC   CHC   C    0  1  N  N  N  10.865   3.391  12.893  ?  ?  ?  CHC   NTE  41  
NTE  CHD   CHD   C    0  1  N  N  N  12.643  -1.082  14.262  ?  ?  ?  CHD   NTE  42  
NTE  CMA   CMA   C    0  1  N  N  N  16.423   6.222  17.796  ?  ?  ?  CMA   NTE  43  
NTE  CMB   CMB   C    0  1  N  N  N  12.307   7.912  14.771  ?  ?  ?  CMB   NTE  44  
NTE  CMC   CMC   C    0  1  N  N  N   8.997   1.204  11.575  ?  ?  ?  CMC   NTE  45  
NTE  CMD   CMD   C    0  1  N  N  N  14.392  -3.322  15.465  ?  ?  ?  CMD   NTE  46  
NTE  H1    H1    H    0  1  N  N  N  21.291   2.624  19.534  ?  ?  ?  H1    NTE  47  
NTE  H2    H2    H    0  1  N  N  N  17.997  -4.440  19.741  ?  ?  ?  H2    NTE  48  
NTE  HAA   HAA   H    0  1  N  N  N  17.699   3.568  19.455  ?  ?  ?  HAA   NTE  49  
NTE  HAAA  HAAA  H    0  0  N  N  N  18.201   2.267  18.322  ?  ?  ?  HAAA  NTE  50  
NTE  HAB   HAB   H    0  1  N  N  N   9.646   5.524  12.180  ?  ?  ?  HAB   NTE  51  
NTE  HAC   HAC   H    0  1  N  N  N  10.996  -2.412  12.305  ?  ?  ?  HAC   NTE  52  
NTE  HAD   HAD   H    0  1  N  N  N  17.086  -2.830  16.628  ?  ?  ?  HAD   NTE  53  
NTE  HADA  HADA  H    0  0  N  N  N  17.626  -1.221  17.217  ?  ?  ?  HADA  NTE  54  
NTE  HBA   HBA   H    0  1  N  N  N  19.016   4.269  16.800  ?  ?  ?  HBA   NTE  55  
NTE  HBAA  HBAA  H    0  0  N  N  N  18.960   5.218  18.324  ?  ?  ?  HBAA  NTE  56  
NTE  HBB   HBB   H    0  1  N  N  N  10.176   8.265  13.407  ?  ?  ?  HBB   NTE  57  
NTE  HBC   HBC   H    0  1  N  N  N   8.661  -2.996  12.457  ?  ?  ?  HBC   NTE  58  
NTE  HBCA  HBCA  H    0  0  N  N  N   8.251  -1.231  12.921  ?  ?  ?  HBCA  NTE  59  
NTE  HBD   HBD   H    0  1  N  N  N  15.863  -1.220  18.948  ?  ?  ?  HBD   NTE  60  
NTE  HBDA  HBDA  H    0  0  N  N  N  15.203  -2.766  18.314  ?  ?  ?  HBDA  NTE  61  
NTE  HHA   HHA   H    0  1  N  N  N  17.235   0.881  17.242  ?  ?  ?  HHA   NTE  62  
NTE  HHB   HHB   H    0  1  N  N  N  14.324   6.630  16.240  ?  ?  ?  HHB   NTE  63  
NTE  HHC   HHC   H    0  1  N  N  N  10.118   3.735  12.193  ?  ?  ?  HHC   NTE  64  
NTE  HHD   HHD   H    0  1  N  N  N  12.339  -2.108  14.116  ?  ?  ?  HHD   NTE  65  
NTE  HMA   HMA   H    0  1  N  N  N  17.132   6.714  17.114  ?  ?  ?  HMA   NTE  66  
NTE  HMAA  HMAA  H    0  0  N  N  N  15.496   6.812  17.849  ?  ?  ?  HMAA  NTE  67  
NTE  HMAB  HMAB  H    0  0  N  N  N  16.869   6.149  18.799  ?  ?  ?  HMAB  NTE  68  
NTE  HMB   HMB   H    0  1  N  N  N  11.507   8.457  14.249  ?  ?  ?  HMB   NTE  69  
NTE  HMBA  HMBA  H    0  0  N  N  N  12.209   8.068  15.855  ?  ?  ?  HMBA  NTE  70  
NTE  HMBB  HMBB  H    0  0  N  N  N  13.285   8.284  14.433  ?  ?  ?  HMBB  NTE  71  
NTE  HMC   HMC   H    0  1  N  N  N   8.551   0.242  11.281  ?  ?  ?  HMC   NTE  72  
NTE  HMCA  HMCA  H    0  0  N  N  N   8.255   1.799  12.128  ?  ?  ?  HMCA  NTE  73  
NTE  HMCB  HMCB  H    0  0  N  N  N   9.310   1.753  10.675  ?  ?  ?  HMCB  NTE  74  
NTE  HMD   HMD   H    0  1  N  N  N  15.159  -3.886  16.016  ?  ?  ?  HMD   NTE  75  
NTE  HMDA  HMDA  H    0  0  N  N  N  13.397  -3.574  15.861  ?  ?  ?  HMDA  NTE  76  
NTE  HMDB  HMDB  H    0  0  N  N  N  14.439  -3.585  14.398  ?  ?  ?  HMDB  NTE  77  
#   #
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
NTE  N    FE    SING  N  N   1  
NTE  N    C1C   SING  Y  N   2  
NTE  N    C4C   SING  Y  N   3  
NTE  FE   NA    SING  N  N   4  
NTE  FE   NB    SING  N  N   5  
NTE  FE   ND    SING  N  N   6  
NTE  O1   NC    SING  N  N   7  
NTE  O2   NC    DOUB  N  N   8  
NTE  NA   C1A   SING  Y  N   9  
NTE  NA   C4A   SING  Y  N  10  
NTE  NB   C1B   SING  N  N  11  
NTE  NB   C4B   DOUB  N  N  12  
NTE  NC   CBB   SING  N  N  13  
NTE  ND   C1D   DOUB  N  N  14  
NTE  ND   C4D   SING  N  N  15  
NTE  C1A  C2A   DOUB  Y  N  16  
NTE  C1A  CHA   SING  N  N  17  
NTE  O1A  CGA   SING  N  N  18  
NTE  C1B  C2B   SING  N  N  19  
NTE  C1B  CHB   DOUB  N  N  20  
NTE  C1C  C2C   SING  Y  N  21  
NTE  C1C  CHC   DOUB  N  N  22  
NTE  C1D  C2D   SING  N  N  23  
NTE  C1D  CHD   SING  N  N  24  
NTE  O1D  CGD   DOUB  N  N  25  
NTE  C2A  C3A   SING  Y  N  26  
NTE  C2A  CAA   SING  N  N  27  
NTE  O2A  CGA   DOUB  N  N  28  
NTE  C2B  C3B   DOUB  N  N  29  
NTE  C2B  CMB   SING  N  N  30  
NTE  C2C  C3C   DOUB  Y  N  31  
NTE  C2C  CMC   SING  N  N  32  
NTE  C2D  C3D   DOUB  N  N  33  
NTE  C2D  CMD   SING  N  N  34  
NTE  O2D  CGD   SING  N  N  35  
NTE  C3A  C4A   DOUB  Y  N  36  
NTE  C3A  CMA   SING  N  N  37  
NTE  C3B  C4B   SING  N  N  38  
NTE  C3B  CAB   SING  N  N  39  
NTE  C3C  C4C   SING  Y  N  40  
NTE  C3C  CAC   SING  N  N  41  
NTE  C3D  C4D   SING  N  N  42  
NTE  C3D  CAD   SING  N  N  43  
NTE  C4A  CHB   SING  N  N  44  
NTE  C4B  CHC   SING  N  N  45  
NTE  C4C  CHD   DOUB  N  N  46  
NTE  C4D  CHA   DOUB  N  N  47  
NTE  CAA  CBA   SING  N  N  48  
NTE  CAB  CBB   DOUB  N  E  49  
NTE  CAC  CBC   DOUB  N  N  50  
NTE  CAD  CBD   SING  N  N  51  
NTE  CBA  CGA   SING  N  N  52  
NTE  CBD  CGD   SING  N  N  53  
NTE  O1A  H1    SING  N  N  54  
NTE  O2D  H2    SING  N  N  55  
NTE  CAA  HAA   SING  N  N  56  
NTE  CAA  HAAA  SING  N  N  57  
NTE  CAB  HAB   SING  N  N  58  
NTE  CAC  HAC   SING  N  N  59  
NTE  CAD  HAD   SING  N  N  60  
NTE  CAD  HADA  SING  N  N  61  
NTE  CBA  HBA   SING  N  N  62  
NTE  CBA  HBAA  SING  N  N  63  
NTE  CBB  HBB   SING  N  N  64  
NTE  CBC  HBC   SING  N  N  65  
NTE  CBC  HBCA  SING  N  N  66  
NTE  CBD  HBD   SING  N  N  67  
NTE  CBD  HBDA  SING  N  N  68  
NTE  CHA  HHA   SING  N  N  69  
NTE  CHB  HHB   SING  N  N  70  
NTE  CHC  HHC   SING  N  N  71  
NTE  CHD  HHD   SING  N  N  72  
NTE  CMA  HMA   SING  N  N  73  
NTE  CMA  HMAA  SING  N  N  74  
NTE  CMA  HMAB  SING  N  N  75  
NTE  CMB  HMB   SING  N  N  76  
NTE  CMB  HMBA  SING  N  N  77  
NTE  CMB  HMBB  SING  N  N  78  
NTE  CMC  HMC   SING  N  N  79  
NTE  CMC  HMCA  SING  N  N  80  
NTE  CMC  HMCB  SING  N  N  81  
NTE  CMD  HMD   SING  N  N  82  
NTE  CMD  HMDA  SING  N  N  83  
NTE  CMD  HMDB  SING  N  N  84  
#   #
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
NTE  SMILES            ACDLabs               12.01  "N45[Fe]26n1c8c(c(c1C=C3N2=C(C(=C3C)\C=C\[N+]([O-])=O)C=C4C(=C(C5=CC7=N6C(C(=C7C)CCC(=O)O)=C8)\C=C)C)C)CCC(O)=O"  
NTE  InChI             InChI                 1.03   "InChI=1S/C34H33N5O6.Fe/c1-6-21-17(2)27-15-30-24(11-12-39(44)45)20(5)26(36-30)13-25-18(3)22(7-9-33(40)41)31(37-25)16-32-23(8-10-34(42)43)19(4)28(38-32)14-29(21)35-27;/h6,11-16H,1,7-10H2,2-5H3,(H4,35,36,37,38,40,41,42,43);/q;+2/p-2/b12-11+,25-13-,26-13-,27-15-,28-14-,29-14-,30-15-,31-16-,32-16-;"  
NTE  InChIKey          InChI                 1.03   MBEUICWDKPMPCN-RXJYIKGQSA-L  
NTE  SMILES_CANONICAL  CACTVS                3.385  "CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8\C=C\[N+]([O-])=O)C)c(C)c7C=C"  
NTE  SMILES            CACTVS                3.385  "CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C[N+]([O-])=O)C)c(C)c7C=C"  
NTE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)/C=C/[N+](=O)[O-])C)CCC(=O)O"  
NTE  SMILES            "OpenEye OEToolkits"  1.7.6  "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C[N+](=O)[O-])C)CCC(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          NTE
_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       "{3,3'-[7-ethenyl-3,8,13,17-tetramethyl-12-(2-nitroethenyl)porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NTE  "Create component"    2011-03-02  RCSB  
NTE  "Modify descriptor"   2011-06-04  RCSB  
NTE  "Other modification"  2012-01-13  RCSB  
NTE  "Other modification"  2016-01-20  RCSB  
NTE  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NTE
_pdbx_chem_comp_synonyms.name        Nitriheme
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
