data_DEU
# 
_chem_comp.id                                    DEU 
_chem_comp.name                                  "CO(III)-(DEUTEROPORPHYRIN IX)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H28 Co N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    5 
_chem_comp.pdbx_initial_date                     2002-02-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        567.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
DEU CMB  CMB   C  0 1 N N N 1.903  -3.202 1.504  5.376  0.615  2.970  CMB  DEU 1  
DEU CMC  CMC   C  0 1 N N N -4.277 1.174  -1.045 2.702  1.839  -4.853 CMC  DEU 2  
DEU CMA  CMA   C  0 1 N N N 0.539  -1.039 8.882  -2.367 3.641  2.675  CMA  DEU 3  
DEU CMD  CMD   C  0 1 N N N -6.826 3.012  3.682  1.041  -4.043 -2.581 CMD  DEU 4  
DEU CAA  CAA   C  0 1 N N N -2.246 0.524  9.634  -3.981 1.749  0.658  CAA  DEU 5  
DEU CBA  CBA   C  0 1 N N N -3.140 -0.612 10.172 -4.138 2.588  -0.612 CBA  DEU 6  
DEU CGA  CGA   C  0 1 N N N -2.447 -1.729 10.899 -5.598 2.682  -0.974 CGA  DEU 7  
DEU O1A  O1A   O  0 1 N N N -1.688 -1.530 11.839 -6.428 2.135  -0.287 O1A  DEU 8  
DEU CAD  CAD   C  0 1 N N N -5.744 3.398  6.598  -1.383 -3.986 -0.542 CAD  DEU 9  
DEU CBD  CBD   C  0 1 N N N -5.165 4.833  6.644  -0.771 -4.727 0.649  CBD  DEU 10 
DEU CGD  CGD   C  0 1 N N N -5.423 5.716  5.449  -1.647 -5.896 1.018  CGD  DEU 11 
DEU O1D  O1D   O  0 1 N N N -6.434 6.403  5.385  -2.658 -6.114 0.393  O1D  DEU 12 
DEU C2A  C2A   C  0 1 N N N -1.674 0.219  8.257  -2.522 1.655  1.021  C2A  DEU 13 
DEU C3A  C3A   C  0 1 N N N -0.524 -0.498 7.955  -1.834 2.457  1.909  C3A  DEU 14 
DEU C4A  C4A   C  0 1 N N N -0.508 -0.670 6.573  -0.489 1.916  1.945  C4A  DEU 15 
DEU NA   "N A" N  1 1 N N N -1.551 -0.021 6.040  -0.372 1.259  0.786  NA   DEU 16 
DEU C1A  C1A   C  0 1 N N N -2.247 0.559  7.027  -1.546 0.688  0.506  C1A  DEU 17 
DEU CHB  CHB   C  0 1 N N N 0.441  -1.426 5.882  0.476  1.763  2.976  CHB  DEU 18 
DEU C1B  C1B   C  0 1 N N N 0.432  -1.675 4.518  1.714  1.146  2.763  C1B  DEU 19 
DEU C2B  C2B   C  0 1 N N N 1.362  -2.479 3.879  2.865  0.887  3.501  C2B  DEU 20 
DEU C3B  C3B   C  0 1 N N N 1.076  -2.460 2.533  3.930  0.837  2.610  C3B  DEU 21 
DEU C4B  C4B   C  0 1 N N N -0.026 -1.609 2.397  3.423  1.029  1.318  C4B  DEU 22 
DEU NB   "N B" N  0 1 N N N -0.429 -1.198 3.612  2.093  0.760  1.495  NB   DEU 23 
DEU CHC  CHC   C  0 1 N N N -0.615 -1.226 1.198  3.811  1.600  0.108  CHC  DEU 24 
DEU C1C  C1C   C  0 1 N N N -1.738 -0.422 1.063  3.169  1.733  -1.126 C1C  DEU 25 
DEU C2C  C2C   C  0 1 N N N -2.307 -0.128 -0.159 3.476  2.336  -2.433 C2C  DEU 26 
DEU C3C  C3C   C  0 1 N N N -3.414 0.652  0.073  2.757  1.615  -3.364 C3C  DEU 27 
DEU C4C  C4C   C  0 1 N N N -3.487 0.823  1.461  2.065  0.595  -2.600 C4C  DEU 28 
DEU NC   "N C" N  1 1 N N N -2.449 0.180  2.022  2.012  1.107  -1.367 NC   DEU 29 
DEU CHD  CHD   C  0 1 N N N -4.475 1.528  2.153  1.724  -0.762 -2.842 CHD  DEU 30 
DEU C1D  C1D   C  0 1 Y N N -4.539 1.716  3.538  1.063  -1.551 -1.892 C1D  DEU 31 
DEU C2D  C2D   C  0 1 Y N N -5.541 2.416  4.220  0.547  -2.840 -1.818 C2D  DEU 32 
DEU C3D  C3D   C  0 1 Y N N -5.114 2.521  5.533  -0.506 -2.818 -0.911 C3D  DEU 33 
DEU C4D  C4D   C  0 1 Y N N -3.998 1.694  5.655  -0.610 -1.516 -0.402 C4D  DEU 34 
DEU ND   "N D" N  0 1 Y N N -3.646 1.267  4.435  0.616  -0.996 -0.711 ND   DEU 35 
DEU CHA  CHA   C  0 1 N N N -3.372 1.366  6.859  -1.594 -0.645 0.064  CHA  DEU 36 
DEU CO   CO    CO 3 0 N N S -2.016 0.069  4.030  1.080  0.553  0.042  CO   DEU 37 
DEU O2D  O2D   O  0 1 N N N ?      ?      ?      -1.305 -6.694 2.042  O2D  DEU 38 
DEU O2A  O2A   O  0 1 N N N ?      ?      ?      -5.977 3.375  -2.060 O2A  DEU 39 
DEU HMB1 HMB1  H  0 0 N N N 1.295  -3.382 0.605  5.468  0.498  4.050  HMB1 DEU 40 
DEU HMB2 HMB2  H  0 0 N N N 2.783  -2.599 1.237  5.740  -0.285 2.475  HMB2 DEU 41 
DEU HMB3 HMB3  H  0 0 N N N 2.231  -4.165 1.923  5.967  1.473  2.647  HMB3 DEU 42 
DEU HMC1 HMC1  H  0 0 N N N -5.308 1.301  -0.684 3.335  2.686  -5.117 HMC1 DEU 43 
DEU HMC2 HMC2  H  0 0 N N N -3.886 2.144  -1.388 3.057  0.947  -5.369 HMC2 DEU 44 
DEU HMC3 HMC3  H  0 0 N N N -4.267 0.458  -1.880 1.675  2.047  -5.152 HMC3 DEU 45 
DEU HMA1 HMA1  H  0 0 N N N 1.479  -1.171 8.326  -3.418 3.791  2.427  HMA1 DEU 46 
DEU HMA2 HMA2  H  0 0 N N N 0.698  -0.332 9.709  -2.269 3.455  3.744  HMA2 DEU 47 
DEU HMA3 HMA3  H  0 0 N N N 0.214  -2.009 9.286  -1.800 4.532  2.407  HMA3 DEU 48 
DEU HMD1 HMD1  H  0 0 N N N -7.538 3.156  4.508  1.812  -4.549 -2.001 HMD1 DEU 49 
DEU HMD2 HMD2  H  0 0 N N N -6.611 3.982  3.210  0.211  -4.726 -2.757 HMD2 DEU 50 
DEU HMD3 HMD3  H  0 0 N N N -7.262 2.330  2.937  1.456  -3.721 -3.536 HMD3 DEU 51 
DEU HAA1 HAA1  H  0 0 N N N -2.852 1.439  9.563  -4.529 2.220  1.475  HAA1 DEU 52 
DEU HAA2 HAA2  H  0 0 N N N -1.401 0.641  10.328 -4.378 0.749  0.484  HAA2 DEU 53 
DEU HBA1 HBA1  H  0 0 N N N -3.851 -0.158 10.878 -3.742 3.589  -0.437 HBA1 DEU 54 
DEU HBA2 HBA2  H  0 0 N N N -3.591 -1.076 9.283  -3.591 2.118  -1.428 HBA2 DEU 55 
DEU HAD1 HAD1  H  0 0 N N N -5.568 2.927  7.576  -1.460 -4.665 -1.391 HAD1 DEU 56 
DEU HAD2 HAD2  H  0 0 N N N -6.813 3.487  6.354  -2.376 -3.625 -0.274 HAD2 DEU 57 
DEU HBD1 HBD1  H  0 0 N N N -5.612 5.333  7.516  0.222  -5.088 0.381  HBD1 DEU 58 
DEU HBD2 HBD2  H  0 0 N N N -4.073 4.704  6.678  -0.694 -4.048 1.498  HBD2 DEU 59 
DEU HHB  HHB   H  0 1 N N N 1.249  -1.852 6.458  0.246  2.139  3.962  HHB  DEU 60 
DEU H2B  H2B   H  0 1 N N N 2.166  -3.023 4.352  2.921  0.751  4.571  H2B  DEU 61 
DEU HHC  HHC   H  0 1 N N N -0.157 -1.587 0.289  4.804  2.024  0.128  HHC  DEU 62 
DEU H2C  H2C   H  0 1 N N N -1.947 -0.453 -1.124 4.131  3.173  -2.624 H2C  DEU 63 
DEU HHD  HHD   H  0 1 N N N -5.264 1.970  1.563  1.984  -1.202 -3.793 HHD  DEU 64 
DEU HHA  HHA   H  0 1 N N N -3.805 1.782  7.757  -2.587 -1.071 0.079  HHA  DEU 65 
DEU H2D  H2D   H  0 1 N N N -0.162 0.556  -0.753 -1.899 -7.431 2.241  H2D  DEU 66 
DEU H2A  H2A   H  0 1 N N N 0.438  -0.706 0.460  -6.924 3.407  -2.252 H2A  DEU 67 
# 
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 
DEU CMB C3B  SING N N 1  
DEU CMB HMB1 SING N N 2  
DEU CMB HMB2 SING N N 3  
DEU CMB HMB3 SING N N 4  
DEU CMC C3C  SING N N 5  
DEU CMC HMC1 SING N N 6  
DEU CMC HMC2 SING N N 7  
DEU CMC HMC3 SING N N 8  
DEU CMA C3A  SING N N 9  
DEU CMA HMA1 SING N N 10 
DEU CMA HMA2 SING N N 11 
DEU CMA HMA3 SING N N 12 
DEU CMD C2D  SING N N 13 
DEU CMD HMD1 SING N N 14 
DEU CMD HMD2 SING N N 15 
DEU CMD HMD3 SING N N 16 
DEU CAA CBA  SING N N 17 
DEU CAA C2A  SING N N 18 
DEU CAA HAA1 SING N N 19 
DEU CAA HAA2 SING N N 20 
DEU CBA CGA  SING N N 21 
DEU CBA HBA1 SING N N 22 
DEU CBA HBA2 SING N N 23 
DEU CGA O1A  DOUB N N 24 
DEU CGA O2A  SING N N 25 
DEU CAD CBD  SING N N 26 
DEU CAD C3D  SING N N 27 
DEU CAD HAD1 SING N N 28 
DEU CAD HAD2 SING N N 29 
DEU CBD CGD  SING N N 30 
DEU CBD HBD1 SING N N 31 
DEU CBD HBD2 SING N N 32 
DEU CGD O1D  DOUB N N 33 
DEU CGD O2D  SING N N 34 
DEU C2A C3A  DOUB N N 35 
DEU C2A C1A  SING N N 36 
DEU C3A C4A  SING N N 37 
DEU C4A NA   DOUB N N 38 
DEU C4A CHB  SING N N 39 
DEU NA  C1A  SING N N 40 
DEU NA  CO   SING N N 41 
DEU C1A CHA  DOUB N N 42 
DEU CHB C1B  DOUB N N 43 
DEU CHB HHB  SING N N 44 
DEU C1B C2B  SING N N 45 
DEU C1B NB   SING N N 46 
DEU C2B C3B  DOUB N N 47 
DEU C2B H2B  SING N N 48 
DEU C3B C4B  SING N N 49 
DEU C4B NB   SING N N 50 
DEU C4B CHC  DOUB N N 51 
DEU NB  CO   SING N N 52 
DEU CHC C1C  SING N N 53 
DEU CHC HHC  SING N N 54 
DEU C1C C2C  SING N N 55 
DEU C1C NC   DOUB N N 56 
DEU C2C C3C  DOUB N N 57 
DEU C2C H2C  SING N N 58 
DEU C3C C4C  SING N N 59 
DEU C4C NC   SING N N 60 
DEU C4C CHD  DOUB N N 61 
DEU NC  CO   SING N N 62 
DEU CHD C1D  SING N N 63 
DEU CHD HHD  SING N N 64 
DEU C1D C2D  DOUB Y N 65 
DEU C1D ND   SING Y N 66 
DEU C2D C3D  SING Y N 67 
DEU C3D C4D  DOUB Y N 68 
DEU C4D ND   SING Y N 69 
DEU C4D CHA  SING N N 70 
DEU ND  CO   SING N N 71 
DEU CHA HHA  SING N N 72 
DEU O2D H2D  SING N N 73 
DEU O2A H2A  SING N N 74 
# 
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 
DEU SMILES           ACDLabs              10.04 O=C(O)CCC1=C(c4[n+]3C1=Cc8c(c(c7cc2C(=CC6=[n+]2[Co+3]3(n5c(c4)C=C(C5=C6)C)n78)C)C)CCC(=O)O)C 
DEU InChI            InChI                1.02b 
;InChI=1/C30H30N4O4.Co/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);/q;+7/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;/fC30H28N4O4.Co/h35,37H;/q-2;m/rC30H28CoN4O4/c1-15-9-20-12-25-17(3)21(5-7-29(36)37)27-14-28-22(6-8-30(38)39)18(4)26-13-24-16(2)10-19-11-23(15)32(20)31(33(19)24,34(25)27)35(26)28/h9-14H,5-8H2,1-4H3,(H,36,37)(H,38,39)/q+5/f/h36,38H
;
DEU InChIKey         InChI                1.02b KHTDHHCCHPGKMR-IGJYBPBADU 
DEU SMILES_CANONICAL CACTVS               3.341 CC1=CC2=CC3=[N+]4C(=Cc5n6c(C=C7C(=CC8=[N+]7[Co@@+3]46N2C1=C8)C)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O 
DEU SMILES           CACTVS               3.341 CC1=CC2=CC3=[N+]4C(=Cc5n6c(C=C7C(=CC8=[N+]7[Co+3]46N2C1=C8)C)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O 
DEU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2cc3[n+]4c(cc5c(c(c6n5[Co+3]47n2c1cc8[n+]7c(c6)C(=C8)C)C)CCC(=O)O)C(=C3C)CCC(=O)O 
DEU SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2cc3[n+]4c(cc5c(c(c6n5[Co+3]47n2c1cc8[n+]7c(c6)C(=C8)C)C)CCC(=O)O)C(=C3C)CCC(=O)O 
# 
_pdbx_chem_comp_identifier.comp_id           DEU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]cobalt(5+)" 
# 
