data_ZNH
# 
_chem_comp.id                                    ZNH 
_chem_comp.name                                  "PROTOPORPHYRIN IX CONTAINING ZN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H32 N4 O4 Zn" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-01 
_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                        626.051 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZNH 
_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        1I55 
_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 
ZNH ZN   ZN    ZN 0 0 N N N 29.326 23.341 0.257  ? ? ? ZN   ZNH 1  
ZNH CHA  CHA   C  0 1 Y N N 30.752 23.453 -2.839 ? ? ? CHA  ZNH 2  
ZNH CHB  CHB   C  0 1 Y N N 31.210 20.621 1.047  ? ? ? CHB  ZNH 3  
ZNH CHC  CHC   C  0 1 Y N N 28.129 23.454 3.476  ? ? ? CHC  ZNH 4  
ZNH CHD  CHD   C  0 1 Y N N 27.272 25.940 -0.590 ? ? ? CHD  ZNH 5  
ZNH NA   "N A" N  0 1 Y N N 30.741 22.246 -0.735 ? ? ? NA   ZNH 6  
ZNH C1A  C1A   C  0 1 Y N N 31.245 22.459 -1.987 ? ? ? C1A  ZNH 7  
ZNH C2A  C2A   C  0 1 Y N N 32.274 21.494 -2.292 ? ? ? C2A  ZNH 8  
ZNH C3A  C3A   C  0 1 Y N N 32.362 20.679 -1.205 ? ? ? C3A  ZNH 9  
ZNH C4A  C4A   C  0 1 Y N N 31.400 21.158 -0.233 ? ? ? C4A  ZNH 10 
ZNH CMA  CMA   C  0 1 N N N 33.291 19.483 -1.045 ? ? ? CMA  ZNH 11 
ZNH CAA  CAA   C  0 1 N N N 33.094 21.400 -3.581 ? ? ? CAA  ZNH 12 
ZNH CBA  CBA   C  0 1 N N N 32.330 20.512 -4.554 ? ? ? CBA  ZNH 13 
ZNH CGA  CGA   C  0 1 N N N 33.087 20.229 -5.839 ? ? ? CGA  ZNH 14 
ZNH O1A  O1A   O  0 1 N N N 32.575 19.442 -6.659 ? ? ? O1A  ZNH 15 
ZNH O2A  O2A   O  0 1 N N N 34.190 20.781 -6.035 ? ? ? O2A  ZNH 16 
ZNH NB   "N B" N  0 1 Y N N 29.628 22.254 1.947  ? ? ? NB   ZNH 17 
ZNH C1B  C1B   C  0 1 Y N N 30.381 21.109 2.053  ? ? ? C1B  ZNH 18 
ZNH C2B  C2B   C  0 1 N N N 30.240 20.515 3.367  ? ? ? C2B  ZNH 19 
ZNH C3B  C3B   C  0 1 N N N 29.425 21.349 4.086  ? ? ? C3B  ZNH 20 
ZNH C4B  C4B   C  0 1 Y N N 29.034 22.426 3.174  ? ? ? C4B  ZNH 21 
ZNH CMB  CMB   C  0 1 N N N 30.816 19.160 3.775  ? ? ? CMB  ZNH 22 
ZNH CAB  CAB   C  0 1 N N N 29.099 21.265 5.428  ? ? ? CAB  ZNH 23 
ZNH CBB  CBB   C  0 1 N N N 30.084 21.394 6.395  ? ? ? CBB  ZNH 24 
ZNH NC   "N C" N  0 1 Y N N 28.004 24.549 1.271  ? ? ? NC   ZNH 25 
ZNH C1C  C1C   C  0 1 Y N N 27.651 24.439 2.596  ? ? ? C1C  ZNH 26 
ZNH C2C  C2C   C  0 1 Y N N 26.620 25.395 2.926  ? ? ? C2C  ZNH 27 
ZNH C3C  C3C   C  0 1 Y N N 26.325 26.070 1.770  ? ? ? C3C  ZNH 28 
ZNH C4C  C4C   C  0 1 Y N N 27.208 25.535 0.746  ? ? ? C4C  ZNH 29 
ZNH CMC  CMC   C  0 1 N N N 26.035 25.566 4.323  ? ? ? CMC  ZNH 30 
ZNH CAC  CAC   C  0 1 N N N 25.344 27.048 1.555  ? ? ? CAC  ZNH 31 
ZNH CBC  CBC   C  0 1 N N N 25.207 28.203 2.309  ? ? ? CBC  ZNH 32 
ZNH ND   "N D" N  0 1 Y N N 29.023 24.459 -1.447 ? ? ? ND   ZNH 33 
ZNH C1D  C1D   C  0 1 Y N N 28.110 25.461 -1.617 ? ? ? C1D  ZNH 34 
ZNH C2D  C2D   C  0 1 N N N 28.222 26.013 -2.928 ? ? ? C2D  ZNH 35 
ZNH C3D  C3D   C  0 1 N N N 29.243 25.340 -3.544 ? ? ? C3D  ZNH 36 
ZNH C4D  C4D   C  0 1 Y N N 29.727 24.372 -2.614 ? ? ? C4D  ZNH 37 
ZNH CMD  CMD   C  0 1 N N N 27.353 27.131 -3.494 ? ? ? CMD  ZNH 38 
ZNH CAD  CAD   C  0 1 N N N 29.834 25.630 -4.915 ? ? ? CAD  ZNH 39 
ZNH CBD  CBD   C  0 1 N N N 30.962 26.634 -4.701 ? ? ? CBD  ZNH 40 
ZNH CGD  CGD   C  0 1 N N N 31.512 27.233 -5.987 ? ? ? CGD  ZNH 41 
ZNH O1D  O1D   O  0 1 N N N 31.086 26.836 -7.093 ? ? ? O1D  ZNH 42 
ZNH O2D  O2D   O  0 1 N N N 32.384 28.119 -5.879 ? ? ? O2D  ZNH 43 
ZNH HHA  HHA   H  0 1 N N N 31.239 23.521 -3.826 ? ? ? HHA  ZNH 44 
ZNH HHB  HHB   H  0 1 N N N 31.779 19.708 1.291  ? ? ? HHB  ZNH 45 
ZNH HHC  HHC   H  0 1 N N N 27.754 23.491 4.512  ? ? ? HHC  ZNH 46 
ZNH HHD  HHD   H  0 1 N N N 26.569 26.742 -0.870 ? ? ? HHD  ZNH 47 
ZNH HMA1 1HMA  H  0 0 N N N 33.363 18.815 -0.154 ? ? ? HMA1 ZNH 48 
ZNH HMA2 2HMA  H  0 0 N N N 33.097 18.818 -1.918 ? ? ? HMA2 ZNH 49 
ZNH HMA3 3HMA  H  0 0 N N N 34.322 19.861 -1.236 ? ? ? HMA3 ZNH 50 
ZNH HAA1 1HAA  H  0 0 N N N 33.342 22.398 -4.010 ? ? ? HAA1 ZNH 51 
ZNH HAA2 2HAA  H  0 0 N N N 34.138 21.051 -3.405 ? ? ? HAA2 ZNH 52 
ZNH HBA1 1HBA  H  0 0 N N N 32.020 19.561 -4.060 ? ? ? HBA1 ZNH 53 
ZNH HBA2 2HBA  H  0 0 N N N 31.325 20.941 -4.774 ? ? ? HBA2 ZNH 54 
ZNH H2A  H2A   H  0 1 N N N 34.663 20.603 -6.839 ? ? ? H2A  ZNH 55 
ZNH HMB1 1HMB  H  0 0 N N N 30.707 18.702 4.786  ? ? ? HMB1 ZNH 56 
ZNH HMB2 2HMB  H  0 0 N N N 30.435 18.412 3.040  ? ? ? HMB2 ZNH 57 
ZNH HMB3 3HMB  H  0 0 N N N 31.907 19.192 3.550  ? ? ? HMB3 ZNH 58 
ZNH HAB  HAB   H  0 1 N N N 28.051 21.094 5.727  ? ? ? HAB  ZNH 59 
ZNH HBB1 1HBB  H  0 0 N N N 31.131 21.564 6.095  ? ? ? HBB1 ZNH 60 
ZNH HBB2 2HBB  H  0 0 N N N 29.824 21.327 7.464  ? ? ? HBB2 ZNH 61 
ZNH HMC1 1HMC  H  0 0 N N N 25.239 26.304 4.577  ? ? ? HMC1 ZNH 62 
ZNH HMC2 2HMC  H  0 0 N N N 25.670 24.564 4.650  ? ? ? HMC2 ZNH 63 
ZNH HMC3 3HMC  H  0 0 N N N 26.888 25.752 5.015  ? ? ? HMC3 ZNH 64 
ZNH HAC  HAC   H  0 1 N N N 24.626 26.897 0.731  ? ? ? HAC  ZNH 65 
ZNH HBC1 1HBC  H  0 0 N N N 25.924 28.353 3.133  ? ? ? HBC1 ZNH 66 
ZNH HBC2 2HBC  H  0 0 N N N 24.435 28.972 2.139  ? ? ? HBC2 ZNH 67 
ZNH HMD1 1HMD  H  0 0 N N N 27.440 27.562 -4.518 ? ? ? HMD1 ZNH 68 
ZNH HMD2 2HMD  H  0 0 N N N 26.294 26.801 -3.377 ? ? ? HMD2 ZNH 69 
ZNH HMD3 3HMD  H  0 0 N N N 27.429 27.985 -2.781 ? ? ? HMD3 ZNH 70 
ZNH HAD1 1HAD  H  0 0 N N N 30.158 24.711 -5.457 ? ? ? HAD1 ZNH 71 
ZNH HAD2 2HAD  H  0 0 N N N 29.076 25.971 -5.658 ? ? ? HAD2 ZNH 72 
ZNH HBD1 1HBD  H  0 0 N N N 30.640 27.439 -4.000 ? ? ? HBD1 ZNH 73 
ZNH HBD2 2HBD  H  0 0 N N N 31.782 26.177 -4.100 ? ? ? HBD2 ZNH 74 
ZNH H2D  H2D   H  0 1 N N N 32.727 28.493 -6.681 ? ? ? H2D  ZNH 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 
ZNH ZN  NA   SING N N 1  
ZNH ZN  NB   SING N N 2  
ZNH ZN  NC   SING N N 3  
ZNH ZN  ND   SING N N 4  
ZNH CHA C1A  DOUB Y N 5  
ZNH CHA C4D  SING Y N 6  
ZNH CHA HHA  SING N N 7  
ZNH CHB C4A  DOUB Y N 8  
ZNH CHB C1B  SING Y N 9  
ZNH CHB HHB  SING N N 10 
ZNH CHC C4B  DOUB Y N 11 
ZNH CHC C1C  SING Y N 12 
ZNH CHC HHC  SING N N 13 
ZNH CHD C4C  SING Y N 14 
ZNH CHD C1D  DOUB Y N 15 
ZNH CHD HHD  SING N N 16 
ZNH NA  C1A  SING Y N 17 
ZNH NA  C4A  SING Y N 18 
ZNH C1A C2A  SING Y N 19 
ZNH C2A C3A  DOUB Y N 20 
ZNH C2A CAA  SING N N 21 
ZNH C3A C4A  SING Y N 22 
ZNH C3A CMA  SING N N 23 
ZNH CMA HMA1 SING N N 24 
ZNH CMA HMA2 SING N N 25 
ZNH CMA HMA3 SING N N 26 
ZNH CAA CBA  SING N N 27 
ZNH CAA HAA1 SING N N 28 
ZNH CAA HAA2 SING N N 29 
ZNH CBA CGA  SING N N 30 
ZNH CBA HBA1 SING N N 31 
ZNH CBA HBA2 SING N N 32 
ZNH CGA O1A  DOUB N N 33 
ZNH CGA O2A  SING N N 34 
ZNH O2A H2A  SING N N 35 
ZNH NB  C1B  DOUB Y N 36 
ZNH NB  C4B  SING Y N 37 
ZNH C1B C2B  SING N N 38 
ZNH C2B C3B  DOUB N N 39 
ZNH C2B CMB  SING N N 40 
ZNH C3B C4B  SING N N 41 
ZNH C3B CAB  SING N N 42 
ZNH CMB HMB1 SING N N 43 
ZNH CMB HMB2 SING N N 44 
ZNH CMB HMB3 SING N N 45 
ZNH CAB CBB  DOUB N N 46 
ZNH CAB HAB  SING N N 47 
ZNH CBB HBB1 SING N N 48 
ZNH CBB HBB2 SING N N 49 
ZNH NC  C1C  SING Y N 50 
ZNH NC  C4C  SING Y N 51 
ZNH C1C C2C  DOUB Y N 52 
ZNH C2C C3C  SING Y N 53 
ZNH C2C CMC  SING N N 54 
ZNH C3C C4C  DOUB Y N 55 
ZNH C3C CAC  SING N N 56 
ZNH CMC HMC1 SING N N 57 
ZNH CMC HMC2 SING N N 58 
ZNH CMC HMC3 SING N N 59 
ZNH CAC CBC  DOUB N N 60 
ZNH CAC HAC  SING N N 61 
ZNH CBC HBC1 SING N N 62 
ZNH CBC HBC2 SING N N 63 
ZNH ND  C1D  SING Y N 64 
ZNH ND  C4D  DOUB Y N 65 
ZNH C1D C2D  SING N N 66 
ZNH C2D C3D  DOUB N N 67 
ZNH C2D CMD  SING N N 68 
ZNH C3D C4D  SING N N 69 
ZNH C3D CAD  SING N N 70 
ZNH CMD HMD1 SING N N 71 
ZNH CMD HMD2 SING N N 72 
ZNH CMD HMD3 SING N N 73 
ZNH CAD CBD  SING N N 74 
ZNH CAD HAD1 SING N N 75 
ZNH CAD HAD2 SING N N 76 
ZNH CBD CGD  SING N N 77 
ZNH CBD HBD1 SING N N 78 
ZNH CBD HBD2 SING N N 79 
ZNH CGD O1D  DOUB N N 80 
ZNH CGD O2D  SING N N 81 
ZNH 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 
ZNH InChI            InChI                1.02b 
;InChI=1/C34H34N4O4.Zn/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.Zn/h39,41H;/q-2;m/rC34H32N4O4Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31-16-32-24(10-12-34(41)42)20(6)28-15-30-22(8-2)18(4)27-14-29(21)35(25)43(36(27)30,37(26)31)38(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H
;
ZNH InChIKey         InChI                1.02b FUTVBRXUIKZACV-UMRYFLQFDI 
ZNH SMILES_CANONICAL CACTVS               3.341 CC1=C(CCC(O)=O)C2=N3|[Zn]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C 
ZNH SMILES           CACTVS               3.341 CC1=C(CCC(O)=O)C2=N3|[Zn]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C 
ZNH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C 
ZNH SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C 
# 
