data_ZEM
# 
_chem_comp.id                                    ZEM 
_chem_comp.name                                  "20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H32 N4 O5 Zn" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ZN(II)-(20-OXO-PROTOPORPHYRIN IX)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-09-18 
_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                        642.051 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZEM 
_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        1ML2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ZEM ZN   ZN    ZN 0 0 N N N 14.357 23.799 41.953 ? ? ? ZN   ZEM 1  
ZEM NA   "N A" N  0 1 Y N N 12.631 23.345 42.965 ? ? ? NA   ZEM 2  
ZEM NB   "N B" N  0 1 Y N N 13.464 25.512 41.298 ? ? ? NB   ZEM 3  
ZEM NC   "N C" N  0 1 Y N N 16.184 24.465 41.373 ? ? ? NC   ZEM 4  
ZEM ND   "N D" N  0 1 Y N N 15.280 22.196 42.826 ? ? ? ND   ZEM 5  
ZEM C1A  C1A   C  0 1 Y N N 12.434 22.240 43.772 ? ? ? C1A  ZEM 6  
ZEM CHA  CHA   C  0 1 Y N N 13.378 21.261 44.063 ? ? ? CHA  ZEM 7  
ZEM C4D  C4D   C  0 1 Y N N 14.688 21.227 43.605 ? ? ? C4D  ZEM 8  
ZEM C1B  C1B   C  0 1 Y N N 12.178 25.957 41.537 ? ? ? C1B  ZEM 9  
ZEM CHB  CHB   C  0 1 Y N N 11.234 25.288 42.337 ? ? ? CHB  ZEM 10 
ZEM OZ   OZ    O  0 1 N N N 10.016 25.864 42.476 ? ? ? OZ   ZEM 11 
ZEM C4A  C4A   C  0 1 Y N N 11.452 24.066 42.997 ? ? ? C4A  ZEM 12 
ZEM C1C  C1C   C  0 1 Y N N 16.424 25.635 40.680 ? ? ? C1C  ZEM 13 
ZEM CHC  CHC   C  0 1 Y N N 15.455 26.568 40.306 ? ? ? CHC  ZEM 14 
ZEM C4B  C4B   C  0 1 Y N N 14.089 26.512 40.584 ? ? ? C4B  ZEM 15 
ZEM C1D  C1D   C  0 1 Y N N 16.616 21.867 42.774 ? ? ? C1D  ZEM 16 
ZEM CHD  CHD   C  0 1 Y N N 17.618 22.660 42.223 ? ? ? CHD  ZEM 17 
ZEM C4C  C4C   C  0 1 Y N N 17.418 23.882 41.582 ? ? ? C4C  ZEM 18 
ZEM C2A  C2A   C  0 1 Y N N 11.060 22.194 44.196 ? ? ? C2A  ZEM 19 
ZEM CAA  CAA   C  0 1 N N N 10.423 21.052 44.978 ? ? ? CAA  ZEM 20 
ZEM C3A  C3A   C  0 1 Y N N 10.457 23.313 43.736 ? ? ? C3A  ZEM 21 
ZEM CMA  CMA   C  0 1 N N N 8.976  23.605 43.975 ? ? ? CMA  ZEM 22 
ZEM CBA  CBA   C  0 1 N N N 10.638 21.142 46.478 ? ? ? CBA  ZEM 23 
ZEM CGA  CGA   C  0 1 N N N 10.045 19.957 47.206 ? ? ? CGA  ZEM 24 
ZEM O1A  O1A   O  0 1 N N N 8.841  19.679 47.000 ? ? ? O1A  ZEM 25 
ZEM O2A  O2A   O  0 1 N N N 10.777 19.307 47.982 ? ? ? O2A  ZEM 26 
ZEM C2B  C2B   C  0 1 N N N 11.942 27.169 40.770 ? ? ? C2B  ZEM 27 
ZEM CMB  CMB   C  0 1 N N N 10.630 27.955 40.656 ? ? ? CMB  ZEM 28 
ZEM C3B  C3B   C  0 1 N N N 13.108 27.481 40.149 ? ? ? C3B  ZEM 29 
ZEM CAB  CAB   C  0 1 N N N 13.348 28.532 39.244 ? ? ? CAB  ZEM 30 
ZEM CBB  CBB   C  0 1 N N N 12.449 28.959 38.190 ? ? ? CBB  ZEM 31 
ZEM C2C  C2C   C  0 1 Y N N 17.842 25.775 40.434 ? ? ? C2C  ZEM 32 
ZEM CMC  CMC   C  0 1 N N N 18.489 26.931 39.661 ? ? ? CMC  ZEM 33 
ZEM C3C  C3C   C  0 1 Y N N 18.459 24.724 41.035 ? ? ? C3C  ZEM 34 
ZEM CAC  CAC   C  0 1 N N N 19.840 24.474 41.146 ? ? ? CAC  ZEM 35 
ZEM CBC  CBC   C  0 1 N N N 20.863 24.758 40.156 ? ? ? CBC  ZEM 36 
ZEM C2D  C2D   C  0 1 N N N 16.782 20.505 43.231 ? ? ? C2D  ZEM 37 
ZEM CMD  CMD   C  0 1 N N N 18.031 19.644 43.070 ? ? ? CMD  ZEM 38 
ZEM C3D  C3D   C  0 1 N N N 15.590 20.108 43.738 ? ? ? C3D  ZEM 39 
ZEM CAD  CAD   C  0 1 N N N 15.242 18.726 44.307 ? ? ? CAD  ZEM 40 
ZEM CBD  CBD   C  0 1 N N N 15.324 18.725 45.832 ? ? ? CBD  ZEM 41 
ZEM CGD  CGD   C  0 1 N N N 14.897 17.407 46.457 ? ? ? CGD  ZEM 42 
ZEM O1D  O1D   O  0 1 N N N 14.734 17.370 47.696 ? ? ? O1D  ZEM 43 
ZEM O2D  O2D   O  0 1 N N N 14.728 16.410 45.723 ? ? ? O2D  ZEM 44 
ZEM HHA  HHA   H  0 1 N N N 13.057 20.433 44.718 ? ? ? HHA  ZEM 45 
ZEM HZ   HZ    H  0 1 N N N 9.378  25.412 43.016 ? ? ? HZ   ZEM 46 
ZEM HHC  HHC   H  0 1 N N N 15.805 27.441 39.730 ? ? ? HHC  ZEM 47 
ZEM HHD  HHD   H  0 1 N N N 18.654 22.290 42.300 ? ? ? HHD  ZEM 48 
ZEM HAA1 1HAA  H  0 0 N N N 9.336  20.971 44.741 ? ? ? HAA1 ZEM 49 
ZEM HAA2 2HAA  H  0 0 N N N 10.772 20.067 44.589 ? ? ? HAA2 ZEM 50 
ZEM HMA1 1HMA  H  0 0 N N N 8.211  23.026 44.543 ? ? ? HMA1 ZEM 51 
ZEM HMA2 2HMA  H  0 0 N N N 8.951  24.628 44.417 ? ? ? HMA2 ZEM 52 
ZEM HMA3 3HMA  H  0 0 N N N 8.540  23.738 42.957 ? ? ? HMA3 ZEM 53 
ZEM HBA1 1HBA  H  0 0 N N N 11.717 21.270 46.725 ? ? ? HBA1 ZEM 54 
ZEM HBA2 2HBA  H  0 0 N N N 10.248 22.104 46.885 ? ? ? HBA2 ZEM 55 
ZEM H2A  H2A   H  0 1 N N N 10.404 18.562 48.439 ? ? ? H2A  ZEM 56 
ZEM HMB1 1HMB  H  0 0 N N N 10.449 28.884 40.067 ? ? ? HMB1 ZEM 57 
ZEM HMB2 2HMB  H  0 0 N N N 9.861  27.222 40.315 ? ? ? HMB2 ZEM 58 
ZEM HMB3 3HMB  H  0 0 N N N 10.320 28.188 41.701 ? ? ? HMB3 ZEM 59 
ZEM HAB  HAB   H  0 1 N N N 14.309 29.058 39.369 ? ? ? HAB  ZEM 60 
ZEM HBB1 1HBB  H  0 0 N N N 11.488 28.432 38.064 ? ? ? HBB1 ZEM 61 
ZEM HBB2 2HBB  H  0 0 N N N 12.637 29.782 37.480 ? ? ? HBB2 ZEM 62 
ZEM HMC1 1HMC  H  0 0 N N N 19.582 27.039 39.471 ? ? ? HMC1 ZEM 63 
ZEM HMC2 2HMC  H  0 0 N N N 17.984 26.975 38.667 ? ? ? HMC2 ZEM 64 
ZEM HMC3 3HMC  H  0 0 N N N 18.153 27.873 40.152 ? ? ? HMC3 ZEM 65 
ZEM HAC  HAC   H  0 1 N N N 20.149 24.012 42.098 ? ? ? HAC  ZEM 66 
ZEM HBC1 1HBC  H  0 0 N N N 20.553 25.220 39.203 ? ? ? HBC1 ZEM 67 
ZEM HBC2 2HBC  H  0 0 N N N 21.945 24.562 40.243 ? ? ? HBC2 ZEM 68 
ZEM HMD1 1HMD  H  0 0 N N N 18.159 18.593 43.422 ? ? ? HMD1 ZEM 69 
ZEM HMD2 2HMD  H  0 0 N N N 18.269 19.639 41.980 ? ? ? HMD2 ZEM 70 
ZEM HMD3 3HMD  H  0 0 N N N 18.872 20.227 43.512 ? ? ? HMD3 ZEM 71 
ZEM HAD1 1HAD  H  0 0 N N N 14.247 18.372 43.948 ? ? ? HAD1 ZEM 72 
ZEM HAD2 2HAD  H  0 0 N N N 15.877 17.925 43.860 ? ? ? HAD2 ZEM 73 
ZEM HBD1 1HBD  H  0 0 N N N 16.345 19.012 46.173 ? ? ? HBD1 ZEM 74 
ZEM HBD2 2HBD  H  0 0 N N N 14.740 19.573 46.260 ? ? ? HBD2 ZEM 75 
ZEM H2D  H2D   H  0 1 N N N 14.461 15.586 46.113 ? ? ? H2D  ZEM 76 
# 
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 
ZEM ZN  NA   SING N N 1  
ZEM ZN  NB   SING N N 2  
ZEM ZN  NC   SING N N 3  
ZEM ZN  ND   SING N N 4  
ZEM NA  C1A  SING Y N 5  
ZEM NA  C4A  SING Y N 6  
ZEM NB  C1B  SING Y N 7  
ZEM NB  C4B  DOUB Y N 8  
ZEM NC  C1C  SING Y N 9  
ZEM NC  C4C  SING Y N 10 
ZEM ND  C4D  SING Y N 11 
ZEM ND  C1D  DOUB Y N 12 
ZEM C1A CHA  SING Y N 13 
ZEM C1A C2A  DOUB Y N 14 
ZEM CHA C4D  DOUB Y N 15 
ZEM CHA HHA  SING N N 16 
ZEM C4D C3D  SING N N 17 
ZEM C1B CHB  DOUB Y N 18 
ZEM C1B C2B  SING N N 19 
ZEM CHB OZ   SING N N 20 
ZEM CHB C4A  SING Y N 21 
ZEM OZ  HZ   SING N N 22 
ZEM C4A C3A  DOUB Y N 23 
ZEM C1C CHC  DOUB Y N 24 
ZEM C1C C2C  SING Y N 25 
ZEM CHC C4B  SING Y N 26 
ZEM CHC HHC  SING N N 27 
ZEM C4B C3B  SING N N 28 
ZEM C1D CHD  SING Y N 29 
ZEM C1D C2D  SING N N 30 
ZEM CHD C4C  DOUB Y N 31 
ZEM CHD HHD  SING N N 32 
ZEM C4C C3C  SING Y N 33 
ZEM C2A CAA  SING N N 34 
ZEM C2A C3A  SING Y N 35 
ZEM CAA CBA  SING N N 36 
ZEM CAA HAA1 SING N N 37 
ZEM CAA HAA2 SING N N 38 
ZEM C3A CMA  SING N N 39 
ZEM CMA HMA1 SING N N 40 
ZEM CMA HMA2 SING N N 41 
ZEM CMA HMA3 SING N N 42 
ZEM CBA CGA  SING N N 43 
ZEM CBA HBA1 SING N N 44 
ZEM CBA HBA2 SING N N 45 
ZEM CGA O1A  DOUB N N 46 
ZEM CGA O2A  SING N N 47 
ZEM O2A H2A  SING N N 48 
ZEM C2B CMB  SING N N 49 
ZEM C2B C3B  DOUB N N 50 
ZEM CMB HMB1 SING N N 51 
ZEM CMB HMB2 SING N N 52 
ZEM CMB HMB3 SING N N 53 
ZEM C3B CAB  SING N N 54 
ZEM CAB CBB  DOUB N N 55 
ZEM CAB HAB  SING N N 56 
ZEM CBB HBB1 SING N N 57 
ZEM CBB HBB2 SING N N 58 
ZEM C2C CMC  SING N N 59 
ZEM C2C C3C  DOUB Y N 60 
ZEM CMC HMC1 SING N N 61 
ZEM CMC HMC2 SING N N 62 
ZEM CMC HMC3 SING N N 63 
ZEM C3C CAC  SING N N 64 
ZEM CAC CBC  DOUB N N 65 
ZEM CAC HAC  SING N N 66 
ZEM CBC HBC1 SING N N 67 
ZEM CBC HBC2 SING N N 68 
ZEM C2D CMD  SING N N 69 
ZEM C2D C3D  DOUB N N 70 
ZEM CMD HMD1 SING N N 71 
ZEM CMD HMD2 SING N N 72 
ZEM CMD HMD3 SING N N 73 
ZEM C3D CAD  SING N N 74 
ZEM CAD CBD  SING N N 75 
ZEM CAD HAD1 SING N N 76 
ZEM CAD HAD2 SING N N 77 
ZEM CBD CGD  SING N N 78 
ZEM CBD HBD1 SING N N 79 
ZEM CBD HBD2 SING N N 80 
ZEM CGD O1D  DOUB N N 81 
ZEM CGD O2D  SING N N 82 
ZEM O2D H2D  SING N N 83 
# 
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 
ZEM InChI            InChI                1.02b 
;InChI=1/C34H34N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;/fC34H32N4O5.Zn/h39,41,43H;/q-2;m/rC34H32N4O5Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32-34(43)33-19(6)23(10-12-31(41)42)29-15-28-22(9-11-30(39)40)17(4)25-13-26(20)35(24)44(36(25)28,37(27)32)38(29)33/h7-8,13-15,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H
;
ZEM InChIKey         InChI                1.02b GKGQUBKNYNPVCL-ZALNKZPHDI 
ZEM SMILES_CANONICAL CACTVS               3.341 CC1=C(CCC(O)=O)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c(=CC8=N|6C(=C(O)c4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C 
ZEM SMILES           CACTVS               3.341 CC1=C(CCC(O)=O)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c(=CC8=N|6C(=C(O)c4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C 
ZEM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c2n3c1C(=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)CCC(=O)O)C)C=C)C)O)CCC(=O)O 
ZEM SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c2n3c1C(=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)CCC(=O)O)C)C=C)C)O)CCC(=O)O 
# 
