data_HNI
# 
_chem_comp.id                                    HNI 
_chem_comp.name                                  "PROTOPORPHYRIN IX CONTAINING NI(II)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H32 N4 Ni O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        619.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HNI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1NIH 
_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 
HNI NI   NI    NI 0 0 N N N 25.744 6.813  27.527 ? ? ? NI   HNI 1  
HNI CHA  CHA   C  0 1 Y N N 25.944 6.735  30.849 ? ? ? CHA  HNI 2  
HNI CHB  CHB   C  0 1 Y N N 28.071 4.507  27.248 ? ? ? CHB  HNI 3  
HNI CHC  CHC   C  0 1 Y N N 25.171 6.678  24.209 ? ? ? CHC  HNI 4  
HNI CHD  CHD   C  0 1 Y N N 23.778 9.697  27.663 ? ? ? CHD  HNI 5  
HNI NA   "N A" N  0 1 Y N N 26.761 5.888  28.741 ? ? ? NA   HNI 6  
HNI C1A  C1A   C  0 1 Y N N 26.775 5.912  30.133 ? ? ? C1A  HNI 7  
HNI C2A  C2A   C  0 1 N N N 27.811 5.093  30.708 ? ? ? C2A  HNI 8  
HNI C3A  C3A   C  0 1 N N N 28.412 4.468  29.669 ? ? ? C3A  HNI 9  
HNI C4A  C4A   C  0 1 Y N N 27.728 4.942  28.483 ? ? ? C4A  HNI 10 
HNI CMA  CMA   C  0 1 N N N 29.579 3.516  29.670 ? ? ? CMA  HNI 11 
HNI CAA  CAA   C  0 1 N N N 28.183 5.127  32.150 ? ? ? CAA  HNI 12 
HNI CBA  CBA   C  0 1 N N N 27.826 3.880  32.865 ? ? ? CBA  HNI 13 
HNI CGA  CGA   C  0 1 N N N 27.729 4.249  34.329 ? ? ? CGA  HNI 14 
HNI O1A  O1A   O  0 1 N N N 27.935 5.412  34.718 ? ? ? O1A  HNI 15 
HNI O2A  O2A   O  0 1 N N N 27.436 3.334  35.088 ? ? ? O2A  HNI 16 
HNI NB   "N B" N  0 1 Y N N 26.435 5.806  26.055 ? ? ? NB   HNI 17 
HNI C1B  C1B   C  0 1 Y N N 27.405 4.870  26.130 ? ? ? C1B  HNI 18 
HNI C2B  C2B   C  0 1 Y N N 27.641 4.211  24.883 ? ? ? C2B  HNI 19 
HNI C3B  C3B   C  0 1 Y N N 26.824 4.802  23.968 ? ? ? C3B  HNI 20 
HNI C4B  C4B   C  0 1 Y N N 26.111 5.818  24.739 ? ? ? C4B  HNI 21 
HNI CMB  CMB   C  0 1 N N N 28.617 3.082  24.746 ? ? ? CMB  HNI 22 
HNI CAB  CAB   C  0 1 N N N 26.368 4.227  22.646 ? ? ? CAB  HNI 23 
HNI CBB  CBB   C  0 1 N N N 27.285 3.988  21.593 ? ? ? CBB  HNI 24 
HNI NC   "N C" N  0 1 Y N N 24.703 7.989  26.236 ? ? ? NC   HNI 25 
HNI C1C  C1C   C  0 1 Y N N 24.592 7.747  24.897 ? ? ? C1C  HNI 26 
HNI C2C  C2C   C  0 1 N N N 23.878 8.799  24.219 ? ? ? C2C  HNI 27 
HNI C3C  C3C   C  0 1 N N N 23.465 9.677  25.182 ? ? ? C3C  HNI 28 
HNI C4C  C4C   C  0 1 Y N N 23.957 9.138  26.428 ? ? ? C4C  HNI 29 
HNI CMC  CMC   C  0 1 N N N 23.531 8.654  22.764 ? ? ? CMC  HNI 30 
HNI CAC  CAC   C  0 1 N N N 22.660 10.924 25.060 ? ? ? CAC  HNI 31 
HNI CBC  CBC   C  0 1 N N N 22.847 11.770 23.976 ? ? ? CBC  HNI 32 
HNI ND   "N D" N  0 1 Y N N 25.063 7.926  28.815 ? ? ? ND   HNI 33 
HNI C1D  C1D   C  0 1 Y N N 24.268 9.103  28.794 ? ? ? C1D  HNI 34 
HNI C2D  C2D   C  0 1 Y N N 24.023 9.643  30.104 ? ? ? C2D  HNI 35 
HNI C3D  C3D   C  0 1 Y N N 24.611 8.807  30.973 ? ? ? C3D  HNI 36 
HNI C4D  C4D   C  0 1 Y N N 25.219 7.752  30.208 ? ? ? C4D  HNI 37 
HNI CMD  CMD   C  0 1 N N N 23.143 10.831 30.403 ? ? ? CMD  HNI 38 
HNI CAD  CAD   C  0 1 N N N 24.826 9.015  32.448 ? ? ? CAD  HNI 39 
HNI CBD  CBD   C  0 1 N N N 26.073 9.857  32.590 ? ? ? CBD  HNI 40 
HNI CGD  CGD   C  0 1 N N N 26.302 10.447 33.963 ? ? ? CGD  HNI 41 
HNI O1D  O1D   O  0 1 N N N 27.463 10.676 34.283 ? ? ? O1D  HNI 42 
HNI O2D  O2D   O  0 1 N N N 25.357 10.670 34.709 ? ? ? O2D  HNI 43 
HNI HHA  HHA   H  0 1 N N N 25.859 6.579  31.937 ? ? ? HHA  HNI 44 
HNI HHB  HHB   H  0 1 N N N 28.932 3.825  27.148 ? ? ? HHB  HNI 45 
HNI HHC  HHC   H  0 1 N N N 24.861 6.498  23.165 ? ? ? HHC  HNI 46 
HNI HHD  HHD   H  0 1 N N N 23.226 10.648 27.748 ? ? ? HHD  HNI 47 
HNI HMA1 1HMA  H  0 0 N N N 30.074 3.001  28.813 ? ? ? HMA1 HNI 48 
HNI HMA2 2HMA  H  0 0 N N N 30.397 4.056  30.200 ? ? ? HMA2 HNI 49 
HNI HMA3 3HMA  H  0 0 N N N 29.292 2.701  30.375 ? ? ? HMA3 HNI 50 
HNI HAA1 1HAA  H  0 0 N N N 29.264 5.364  32.277 ? ? ? HAA1 HNI 51 
HNI HAA2 2HAA  H  0 0 N N N 27.741 6.017  32.655 ? ? ? HAA2 HNI 52 
HNI HBA1 1HBA  H  0 0 N N N 26.906 3.388  32.469 ? ? ? HBA1 HNI 53 
HNI HBA2 2HBA  H  0 0 N N N 28.527 3.036  32.665 ? ? ? HBA2 HNI 54 
HNI H2A  H2A   H  0 1 N N N 27.375 3.565  36.007 ? ? ? H2A  HNI 55 
HNI HMB1 1HMB  H  0 0 N N N 28.801 2.568  23.773 ? ? ? HMB1 HNI 56 
HNI HMB2 2HMB  H  0 0 N N N 29.600 3.437  25.132 ? ? ? HMB2 HNI 57 
HNI HMB3 3HMB  H  0 0 N N N 28.338 2.302  25.493 ? ? ? HMB3 HNI 58 
HNI HAB  HAB   H  0 1 N N N 25.315 3.969  22.439 ? ? ? HAB  HNI 59 
HNI HBB1 1HBB  H  0 0 N N N 28.337 4.245  21.799 ? ? ? HBB1 HNI 60 
HNI HBB2 2HBB  H  0 0 N N N 26.952 3.568  20.628 ? ? ? HBB2 HNI 61 
HNI HMC1 1HMC  H  0 0 N N N 22.978 9.468  22.239 ? ? ? HMC1 HNI 62 
HNI HMC2 2HMC  H  0 0 N N N 24.467 8.441  22.197 ? ? ? HMC2 HNI 63 
HNI HMC3 3HMC  H  0 0 N N N 22.967 7.701  22.628 ? ? ? HMC3 HNI 64 
HNI HAC  HAC   H  0 1 N N N 21.899 11.231 25.797 ? ? ? HAC  HNI 65 
HNI HBC1 1HBC  H  0 0 N N N 23.607 11.462 23.238 ? ? ? HBC1 HNI 66 
HNI HBC2 2HBC  H  0 0 N N N 22.250 12.693 23.885 ? ? ? HBC2 HNI 67 
HNI HMD1 1HMD  H  0 0 N N N 22.953 11.249 31.418 ? ? ? HMD1 HNI 68 
HNI HMD2 2HMD  H  0 0 N N N 23.517 11.672 29.774 ? ? ? HMD2 HNI 69 
HNI HMD3 3HMD  H  0 0 N N N 22.145 10.610 29.956 ? ? ? HMD3 HNI 70 
HNI HAD1 1HAD  H  0 0 N N N 23.939 9.450  32.965 ? ? ? HAD1 HNI 71 
HNI HAD2 2HAD  H  0 0 N N N 24.870 8.062  33.025 ? ? ? HAD2 HNI 72 
HNI HBD1 1HBD  H  0 0 N N N 26.967 9.273  32.270 ? ? ? HBD1 HNI 73 
HNI HBD2 2HBD  H  0 0 N N N 26.079 10.664 31.820 ? ? ? HBD2 HNI 74 
HNI H2D  H2D   H  0 1 N N N 25.500 11.040 35.571 ? ? ? H2D  HNI 75 
# 
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 
HNI NI  NA   SING N N 1  
HNI NI  NB   SING N N 2  
HNI NI  NC   SING N N 3  
HNI NI  ND   SING N N 4  
HNI CHA C1A  DOUB Y N 5  
HNI CHA C4D  SING Y N 6  
HNI CHA HHA  SING N N 7  
HNI CHB C4A  SING Y N 8  
HNI CHB C1B  DOUB Y N 9  
HNI CHB HHB  SING N N 10 
HNI CHC C4B  DOUB Y N 11 
HNI CHC C1C  SING Y N 12 
HNI CHC HHC  SING N N 13 
HNI CHD C4C  DOUB Y N 14 
HNI CHD C1D  SING Y N 15 
HNI CHD HHD  SING N N 16 
HNI NA  C1A  SING Y N 17 
HNI NA  C4A  DOUB Y N 18 
HNI C1A C2A  SING N N 19 
HNI C2A C3A  DOUB N N 20 
HNI C2A CAA  SING N N 21 
HNI C3A C4A  SING N N 22 
HNI C3A CMA  SING N N 23 
HNI CMA HMA1 SING N N 24 
HNI CMA HMA2 SING N N 25 
HNI CMA HMA3 SING N N 26 
HNI CAA CBA  SING N N 27 
HNI CAA HAA1 SING N N 28 
HNI CAA HAA2 SING N N 29 
HNI CBA CGA  SING N N 30 
HNI CBA HBA1 SING N N 31 
HNI CBA HBA2 SING N N 32 
HNI CGA O1A  DOUB N N 33 
HNI CGA O2A  SING N N 34 
HNI O2A H2A  SING N N 35 
HNI NB  C1B  SING Y N 36 
HNI NB  C4B  SING Y N 37 
HNI C1B C2B  SING Y N 38 
HNI C2B C3B  DOUB Y N 39 
HNI C2B CMB  SING N N 40 
HNI C3B C4B  SING Y N 41 
HNI C3B CAB  SING N N 42 
HNI CMB HMB1 SING N N 43 
HNI CMB HMB2 SING N N 44 
HNI CMB HMB3 SING N N 45 
HNI CAB CBB  DOUB N N 46 
HNI CAB HAB  SING N N 47 
HNI CBB HBB1 SING N N 48 
HNI CBB HBB2 SING N N 49 
HNI NC  C1C  DOUB Y N 50 
HNI NC  C4C  SING Y N 51 
HNI C1C C2C  SING N N 52 
HNI C2C C3C  DOUB N N 53 
HNI C2C CMC  SING N N 54 
HNI C3C C4C  SING N N 55 
HNI C3C CAC  SING N N 56 
HNI CMC HMC1 SING N N 57 
HNI CMC HMC2 SING N N 58 
HNI CMC HMC3 SING N N 59 
HNI CAC CBC  DOUB N N 60 
HNI CAC HAC  SING N N 61 
HNI CBC HBC1 SING N N 62 
HNI CBC HBC2 SING N N 63 
HNI ND  C1D  SING Y N 64 
HNI ND  C4D  SING Y N 65 
HNI C1D C2D  DOUB Y N 66 
HNI C2D C3D  SING Y N 67 
HNI C2D CMD  SING N N 68 
HNI C3D C4D  DOUB Y N 69 
HNI C3D CAD  SING N N 70 
HNI CMD HMD1 SING N N 71 
HNI CMD HMD2 SING N N 72 
HNI CMD HMD3 SING N N 73 
HNI CAD CBD  SING N N 74 
HNI CAD HAD1 SING N N 75 
HNI CAD HAD2 SING N N 76 
HNI CBD CGD  SING N N 77 
HNI CBD HBD1 SING N N 78 
HNI CBD HBD2 SING N N 79 
HNI CGD O1D  DOUB N N 80 
HNI CGD O2D  SING N N 81 
HNI O2D H2D  SING N N 82 
# 
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 
HNI InChI            InChI                1.02b 
;InChI=1/C34H34N4O4.Ni/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Ni/h39,41H;/q-2;m/rC34H32N4NiO4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)35(25)39(36(27)30,37(26)31)38(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H
;
HNI InChIKey         InChI                1.02b IJROJBFZULUEEG-QFCVZVLGDG 
HNI SMILES_CANONICAL CACTVS               3.341 CC1=C(CCC(O)=O)C2=Cc3n4[Ni]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C)C=C)c(C=C)c7C 
HNI SMILES           CACTVS               3.341 CC1=C(CCC(O)=O)C2=Cc3n4[Ni]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C)C=C)c(C=C)c7C 
HNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ni]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O 
HNI SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Ni]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O 
# 
