data_COH
# 
_chem_comp.id                                    COH 
_chem_comp.name                                  "PROTOPORPHYRIN IX CONTAINING CO" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H32 Co N4 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                        619.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     COH 
_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        1YOI 
_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 
COH CO   CO    CO 0 0 N N N 14.716 27.893 4.800  ? ? ? CO   COH 1  
COH CHA  CHA   C  0 1 Y N N 16.141 31.057 5.038  ? ? ? CHA  COH 2  
COH CHB  CHB   C  0 1 Y N N 14.022 27.947 8.087  ? ? ? CHB  COH 3  
COH CHC  CHC   C  0 1 Y N N 13.449 24.905 4.460  ? ? ? CHC  COH 4  
COH CHD  CHD   C  0 1 Y N N 15.548 27.823 1.503  ? ? ? CHD  COH 5  
COH NA   "N A" N  0 1 Y N N 14.993 29.177 6.201  ? ? ? NA   COH 6  
COH C1A  C1A   C  0 1 Y N N 15.607 30.473 6.196  ? ? ? C1A  COH 7  
COH C2A  C2A   C  0 1 N N N 15.551 31.116 7.528  ? ? ? C2A  COH 8  
COH C3A  C3A   C  0 1 N N N 14.976 30.213 8.362  ? ? ? C3A  COH 9  
COH C4A  C4A   C  0 1 Y N N 14.616 29.055 7.548  ? ? ? C4A  COH 10 
COH CMA  CMA   C  0 1 N N N 14.579 30.343 9.818  ? ? ? CMA  COH 11 
COH CAA  CAA   C  0 1 N N N 16.043 32.519 7.781  ? ? ? CAA  COH 12 
COH CBA  CBA   C  0 1 N N N 14.970 33.577 7.939  ? ? ? CBA  COH 13 
COH CGA  CGA   C  0 1 N N N 14.006 33.577 6.769  ? ? ? CGA  COH 14 
COH O1A  O1A   O  0 1 N N N 14.419 33.970 5.659  ? ? ? O1A  COH 15 
COH O2A  O2A   O  0 1 N N N 12.849 33.124 6.950  ? ? ? O2A  COH 16 
COH NB   "N B" N  0 1 Y N N 13.852 26.694 5.983  ? ? ? NB   COH 17 
COH C1B  C1B   C  0 1 Y N N 13.635 26.804 7.324  ? ? ? C1B  COH 18 
COH C2B  C2B   C  0 1 Y N N 13.116 25.633 7.939  ? ? ? C2B  COH 19 
COH C3B  C3B   C  0 1 Y N N 12.951 24.782 6.877  ? ? ? C3B  COH 20 
COH C4B  C4B   C  0 1 Y N N 13.424 25.479 5.688  ? ? ? C4B  COH 21 
COH CMB  CMB   C  0 1 N N N 12.688 25.566 9.444  ? ? ? CMB  COH 22 
COH CAB  CAB   C  0 1 N N N 12.313 23.509 6.890  ? ? ? CAB  COH 23 
COH CBB  CBB   C  0 1 N N N 12.514 22.581 7.898  ? ? ? CBB  COH 24 
COH NC   "N C" N  0 1 Y N N 14.545 26.592 3.264  ? ? ? NC   COH 25 
COH C1C  C1C   C  0 1 Y N N 14.034 25.366 3.319  ? ? ? C1C  COH 26 
COH C2C  C2C   C  0 1 N N N 14.222 24.632 2.088  ? ? ? C2C  COH 27 
COH C3C  C3C   C  0 1 N N N 14.865 25.540 1.209  ? ? ? C3C  COH 28 
COH C4C  C4C   C  0 1 Y N N 14.950 26.723 1.975  ? ? ? C4C  COH 29 
COH CMC  CMC   C  0 1 N N N 13.663 23.228 1.921  ? ? ? CMC  COH 30 
COH CAC  CAC   C  0 1 N N N 15.473 25.357 -0.084 ? ? ? CAC  COH 31 
COH CBC  CBC   C  0 1 N N N 15.370 24.078 -0.705 ? ? ? CBC  COH 32 
COH ND   "N D" N  0 1 Y N N 15.697 29.174 3.468  ? ? ? ND   COH 33 
COH C1D  C1D   C  0 1 Y N N 15.973 28.988 2.232  ? ? ? C1D  COH 34 
COH C2D  C2D   C  0 1 Y N N 16.714 30.158 1.628  ? ? ? C2D  COH 35 
COH C3D  C3D   C  0 1 Y N N 16.881 31.029 2.661  ? ? ? C3D  COH 36 
COH C4D  C4D   C  0 1 Y N N 16.239 30.442 3.818  ? ? ? C4D  COH 37 
COH CMD  CMD   C  0 1 N N N 17.141 30.258 0.144  ? ? ? CMD  COH 38 
COH CAD  CAD   C  0 1 N N N 17.709 32.281 2.635  ? ? ? CAD  COH 39 
COH CBD  CBD   C  0 1 N N N 19.157 31.883 2.820  ? ? ? CBD  COH 40 
COH CGD  CGD   C  0 1 N N N 20.081 33.090 2.850  ? ? ? CGD  COH 41 
COH O1D  O1D   O  0 1 N N N 20.457 33.594 1.777  ? ? ? O1D  COH 42 
COH O2D  O2D   O  0 1 N N N 20.413 33.566 3.939  ? ? ? O2D  COH 43 
COH HHA  HHA   H  0 1 N N N 16.517 32.092 5.091  ? ? ? HHA  COH 44 
COH HHB  HHB   H  0 1 N N N 13.848 27.976 9.175  ? ? ? HHB  COH 45 
COH HHC  HHC   H  0 1 N N N 12.925 23.937 4.378  ? ? ? HHC  COH 46 
COH HHD  HHD   H  0 1 N N N 15.705 27.764 0.412  ? ? ? HHD  COH 47 
COH HMA1 1HMA  H  0 0 N N N 14.106 29.601 10.503 ? ? ? HMA1 COH 48 
COH HMA2 2HMA  H  0 0 N N N 15.506 30.670 10.342 ? ? ? HMA2 COH 49 
COH HMA3 3HMA  H  0 0 N N N 13.914 31.237 9.857  ? ? ? HMA3 COH 50 
COH HAA1 1HAA  H  0 0 N N N 16.719 32.529 8.667  ? ? ? HAA1 COH 51 
COH HAA2 2HAA  H  0 0 N N N 16.758 32.820 6.980  ? ? ? HAA2 COH 52 
COH HBA1 1HBA  H  0 0 N N N 14.431 33.468 8.909  ? ? ? HBA1 COH 53 
COH HBA2 2HBA  H  0 0 N N N 15.415 34.586 8.099  ? ? ? HBA2 COH 54 
COH H2A  H2A   H  0 1 N N N 12.244 33.124 6.216  ? ? ? H2A  COH 55 
COH HMB1 1HMB  H  0 0 N N N 12.280 24.647 9.926  ? ? ? HMB1 COH 56 
COH HMB2 2HMB  H  0 0 N N N 13.561 25.899 10.051 ? ? ? HMB2 COH 57 
COH HMB3 3HMB  H  0 0 N N N 11.949 26.384 9.614  ? ? ? HMB3 COH 58 
COH HAB  HAB   H  0 1 N N N 11.625 23.226 6.074  ? ? ? HAB  COH 59 
COH HBB1 1HBB  H  0 0 N N N 13.201 22.863 8.713  ? ? ? HBB1 COH 60 
COH HBB2 2HBB  H  0 0 N N N 12.019 21.595 7.908  ? ? ? HBB2 COH 61 
COH HMC1 1HMC  H  0 0 N N N 13.808 22.661 0.971  ? ? ? HMC1 COH 62 
COH HMC2 2HMC  H  0 0 N N N 14.045 22.600 2.760  ? ? ? HMC2 COH 63 
COH HMC3 3HMC  H  0 0 N N N 12.570 23.261 2.140  ? ? ? HMC3 COH 64 
COH HAC  HAC   H  0 1 N N N 16.006 26.179 -0.588 ? ? ? HAC  COH 65 
COH HBC1 1HBC  H  0 0 N N N 14.836 23.255 -0.200 ? ? ? HBC1 COH 66 
COH HBC2 2HBC  H  0 0 N N N 15.835 23.937 -1.695 ? ? ? HBC2 COH 67 
COH HMD1 1HMD  H  0 0 N N N 17.687 31.121 -0.301 ? ? ? HMD1 COH 68 
COH HMD2 2HMD  H  0 0 N N N 17.739 29.344 -0.082 ? ? ? HMD2 COH 69 
COH HMD3 3HMD  H  0 0 N N N 16.221 30.107 -0.467 ? ? ? HMD3 COH 70 
COH HAD1 1HAD  H  0 0 N N N 17.542 32.890 1.716  ? ? ? HAD1 COH 71 
COH HAD2 2HAD  H  0 0 N N N 17.370 33.038 3.379  ? ? ? HAD2 COH 72 
COH HBD1 1HBD  H  0 0 N N N 19.289 31.249 3.728  ? ? ? HBD1 COH 73 
COH HBD2 2HBD  H  0 0 N N N 19.476 31.148 2.044  ? ? ? HBD2 COH 74 
COH H2D  H2D   H  0 1 N N N 20.990 34.320 3.957  ? ? ? H2D  COH 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 
COH CO  NA   SING N N 1  
COH CO  NB   SING N N 2  
COH CO  NC   SING N N 3  
COH CO  ND   SING N N 4  
COH CHA C1A  DOUB Y N 5  
COH CHA C4D  SING Y N 6  
COH CHA HHA  SING N N 7  
COH CHB C4A  SING Y N 8  
COH CHB C1B  DOUB Y N 9  
COH CHB HHB  SING N N 10 
COH CHC C4B  DOUB Y N 11 
COH CHC C1C  SING Y N 12 
COH CHC HHC  SING N N 13 
COH CHD C4C  DOUB Y N 14 
COH CHD C1D  SING Y N 15 
COH CHD HHD  SING N N 16 
COH NA  C1A  SING Y N 17 
COH NA  C4A  DOUB Y N 18 
COH C1A C2A  SING N N 19 
COH C2A C3A  DOUB N N 20 
COH C2A CAA  SING N N 21 
COH C3A C4A  SING N N 22 
COH C3A CMA  SING N N 23 
COH CMA HMA1 SING N N 24 
COH CMA HMA2 SING N N 25 
COH CMA HMA3 SING N N 26 
COH CAA CBA  SING N N 27 
COH CAA HAA1 SING N N 28 
COH CAA HAA2 SING N N 29 
COH CBA CGA  SING N N 30 
COH CBA HBA1 SING N N 31 
COH CBA HBA2 SING N N 32 
COH CGA O1A  DOUB N N 33 
COH CGA O2A  SING N N 34 
COH O2A H2A  SING N N 35 
COH NB  C1B  SING Y N 36 
COH NB  C4B  SING Y N 37 
COH C1B C2B  SING Y N 38 
COH C2B C3B  DOUB Y N 39 
COH C2B CMB  SING N N 40 
COH C3B C4B  SING Y N 41 
COH C3B CAB  SING N N 42 
COH CMB HMB1 SING N N 43 
COH CMB HMB2 SING N N 44 
COH CMB HMB3 SING N N 45 
COH CAB CBB  DOUB N N 46 
COH CAB HAB  SING N N 47 
COH CBB HBB1 SING N N 48 
COH CBB HBB2 SING N N 49 
COH NC  C1C  DOUB Y N 50 
COH NC  C4C  SING Y N 51 
COH C1C C2C  SING N N 52 
COH C2C C3C  DOUB N N 53 
COH C2C CMC  SING N N 54 
COH C3C C4C  SING N N 55 
COH C3C CAC  SING N N 56 
COH CMC HMC1 SING N N 57 
COH CMC HMC2 SING N N 58 
COH CMC HMC3 SING N N 59 
COH CAC CBC  DOUB N N 60 
COH CAC HAC  SING N N 61 
COH CBC HBC1 SING N N 62 
COH CBC HBC2 SING N N 63 
COH ND  C1D  SING Y N 64 
COH ND  C4D  SING Y N 65 
COH C1D C2D  DOUB Y N 66 
COH C2D C3D  SING Y N 67 
COH C2D CMD  SING N N 68 
COH C3D C4D  DOUB Y N 69 
COH C3D CAD  SING N N 70 
COH CMD HMD1 SING N N 71 
COH CMD HMD2 SING N N 72 
COH CMD HMD3 SING N N 73 
COH CAD CBD  SING N N 74 
COH CAD HAD1 SING N N 75 
COH CAD HAD2 SING N N 76 
COH CBD CGD  SING N N 77 
COH CBD HBD1 SING N N 78 
COH CBD HBD2 SING N N 79 
COH CGD O1D  DOUB N N 80 
COH CGD O2D  SING N N 81 
COH 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 
COH InChI            InChI                1.02b 
;InChI=1/C34H34N4O4.Co/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.Co/h39,41H;/q-2;m/rC34H32CoN4O4/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)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H
;
COH InChIKey         InChI                1.02b AQTFKGDWFRRIHR-CTESUSPADG 
COH SMILES_CANONICAL CACTVS               3.341 CC1=C(CCC(O)=O)C2=Cc3n4[Co]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C)C=C)c(C=C)c7C 
COH SMILES           CACTVS               3.341 CC1=C(CCC(O)=O)C2=Cc3n4[Co]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C)C=C)c(C=C)c7C 
COH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Co]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O 
COH SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Co]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O 
# 
