data_PC3
# 
_chem_comp.id                                    PC3 
_chem_comp.name                                  "COPROPORPHYRIN I CONTAINING CO(III)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H36 Co N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-23 
_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                        711.626 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PC3 
_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        1PBZ 
_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 
PC3 CO3  CO3  CO 0 0 N N N -0.822 5.538  -0.585 ? ? ? CO3  PC3 1  
PC3 C    C    C  0 1 Y N N -1.642 9.384  1.451  ? ? ? C    PC3 2  
PC3 C1   C1   C  0 1 Y N N -2.969 8.789  1.435  ? ? ? C1   PC3 3  
PC3 C2A  C2A  C  0 1 Y N N -2.811 7.531  0.773  ? ? ? C2A  PC3 4  
PC3 N2B  N2B  N  0 1 Y N N -1.523 7.258  0.377  ? ? ? N2B  PC3 5  
PC3 C2C  C2C  C  0 1 Y N N -0.832 8.400  0.765  ? ? ? C2C  PC3 6  
PC3 CA   CA   C  0 1 N N N -3.888 6.598  0.522  ? ? ? CA   PC3 7  
PC3 C4C  C4C  C  0 1 Y N N -3.872 5.277  -0.081 ? ? ? C4C  PC3 8  
PC3 C2   C2   C  0 1 Y N N -5.022 4.430  -0.195 ? ? ? C2   PC3 9  
PC3 C3   C3   C  0 1 Y N N -4.536 3.256  -0.895 ? ? ? C3   PC3 10 
PC3 C4A  C4A  C  0 1 Y N N -3.137 3.489  -1.054 ? ? ? C4A  PC3 11 
PC3 N4B  N4B  N  0 1 Y N N -2.717 4.724  -0.593 ? ? ? N4B  PC3 12 
PC3 CB   CB   C  0 1 N N N -2.202 2.538  -1.636 ? ? ? CB   PC3 13 
PC3 C6C  C6C  C  0 1 Y N N -0.766 2.637  -1.741 ? ? ? C6C  PC3 14 
PC3 C4   C4   C  0 1 Y N N 0.082  1.607  -2.237 ? ? ? C4   PC3 15 
PC3 C5   C5   C  0 1 Y N N 1.408  2.151  -2.120 ? ? ? C5   PC3 16 
PC3 C6A  C6A  C  0 1 Y N N 1.218  3.450  -1.621 ? ? ? C6A  PC3 17 
PC3 N6B  N6B  N  0 1 Y N N -0.091 3.774  -1.358 ? ? ? N6B  PC3 18 
PC3 CC   CC   C  0 1 N N N 2.290  4.371  -1.402 ? ? ? CC   PC3 19 
PC3 C8C  C8C  C  0 1 Y N N 2.248  5.753  -0.972 ? ? ? C8C  PC3 20 
PC3 C6   C6   C  0 1 Y N N 3.381  6.616  -0.945 ? ? ? C6   PC3 21 
PC3 C7   C7   C  0 1 Y N N 2.909  7.800  -0.257 ? ? ? C7   PC3 22 
PC3 C8A  C8A  C  0 1 Y N N 1.506  7.576  -0.090 ? ? ? C8A  PC3 23 
PC3 N8B  N8B  N  0 1 Y N N 1.079  6.342  -0.549 ? ? ? N8B  PC3 24 
PC3 CD   CD   C  0 1 N N N 0.584  8.532  0.491  ? ? ? CD   PC3 25 
PC3 C8   C8   C  0 1 N N N -5.339 2.004  -1.252 ? ? ? C8   PC3 26 
PC3 C9   C9   C  0 1 N N N -4.223 9.369  2.095  ? ? ? C9   PC3 27 
PC3 C10  C10  C  0 1 N N N 3.716  9.062  0.046  ? ? ? C10  PC3 28 
PC3 C11  C11  C  0 1 N N N 2.741  1.564  -2.533 ? ? ? C11  PC3 29 
PC3 C12  C12  C  0 1 N N N -6.384 4.602  0.517  ? ? ? C12  PC3 30 
PC3 CX5  1C22 C  0 1 N N N -6.410 4.177  2.020  ? ? ? CX5  PC3 31 
PC3 C14  C14  C  0 1 N N N -1.279 10.649 2.269  ? ? ? C14  PC3 32 
PC3 C15  C15  C  0 1 N N N 0.039  10.743 3.082  ? ? ? C15  PC3 33 
PC3 C16  C16  C  0 1 N N N 4.708  6.416  -1.714 ? ? ? C16  PC3 34 
PC3 C17  C17  C  0 1 N N N 4.595  6.599  -3.262 ? ? ? C17  PC3 35 
PC3 C18  C18  C  0 1 N N N -0.323 0.320  -2.933 ? ? ? C18  PC3 36 
PC3 C19  C19  C  0 1 N N N -0.259 0.602  -4.449 ? ? ? C19  PC3 37 
PC3 C21  C21  C  0 1 N N N 0.407  9.616  4.041  ? ? ? C21  PC3 38 
PC3 O1   O1   O  0 1 N N N 0.738  9.897  5.206  ? ? ? O1   PC3 39 
PC3 O2   O2   O  0 1 N N N 0.495  8.449  3.576  ? ? ? O2   PC3 40 
PC3 C22  C22  C  0 1 N N N -5.375 4.830  2.944  ? ? ? C22  PC3 41 
PC3 O3   O3   O  0 1 N N N -5.653 5.884  3.538  ? ? ? O3   PC3 42 
PC3 O22  O22  O  0 1 N N N -4.216 4.351  2.923  ? ? ? O22  PC3 43 
PC3 C23  C23  C  0 1 N N N -0.946 1.899  -4.848 ? ? ? C23  PC3 44 
PC3 O23  O23  O  0 1 N N N -1.436 2.009  -5.985 ? ? ? O23  PC3 45 
PC3 O4   O4   O  0 1 N N N -1.068 2.812  -3.977 ? ? ? O4   PC3 46 
PC3 C24  C24  C  0 1 N N N 3.603  5.689  -3.998 ? ? ? C24  PC3 47 
PC3 O5   O5   O  0 1 N N N 2.400  6.047  -4.007 ? ? ? O5   PC3 48 
PC3 O6   O6   O  0 1 N N N 3.969  4.570  -4.393 ? ? ? O6   PC3 49 
PC3 HA   HA   H  0 1 N N N -4.848 6.897  0.924  ? ? ? HA   PC3 50 
PC3 HB   HB   H  0 1 N N N -2.625 1.598  -1.973 ? ? ? HB   PC3 51 
PC3 HC   HC   H  0 1 N N N 3.271  4.006  -1.692 ? ? ? HC   PC3 52 
PC3 HD   HD   H  0 1 N N N 1.030  9.461  0.814  ? ? ? HD   PC3 53 
PC3 H81  1H8  H  0 1 N N N -6.372 2.265  -1.552 ? ? ? H81  PC3 54 
PC3 H82  2H8  H  0 1 N N N -5.413 1.305  -0.399 ? ? ? H82  PC3 55 
PC3 H83  3H8  H  0 1 N N N -4.899 1.458  -2.106 ? ? ? H83  PC3 56 
PC3 H91  1H9  H  0 1 N N N -4.271 10.470 2.006  ? ? ? H91  PC3 57 
PC3 H92  2H9  H  0 1 N N N -4.236 9.134  3.178  ? ? ? H92  PC3 58 
PC3 H93  3H9  H  0 1 N N N -5.167 8.972  1.682  ? ? ? H93  PC3 59 
PC3 H101 1H10 H  0 0 N N N 3.385  9.558  0.978  ? ? ? H101 PC3 60 
PC3 H102 2H10 H  0 0 N N N 4.791  8.839  0.178  ? ? ? H102 PC3 61 
PC3 H103 3H10 H  0 0 N N N 3.640  9.800  -0.774 ? ? ? H103 PC3 62 
PC3 H111 1H11 H  0 0 N N N 3.304  1.153  -1.676 ? ? ? H111 PC3 63 
PC3 H112 2H11 H  0 0 N N N 3.379  2.331  -3.018 ? ? ? H112 PC3 64 
PC3 H113 3H11 H  0 0 N N N 2.619  0.751  -3.272 ? ? ? H113 PC3 65 
PC3 H121 1H12 H  0 0 N N N -6.718 5.653  0.442  ? ? ? H121 PC3 66 
PC3 H122 2H12 H  0 0 N N N -7.162 4.034  -0.027 ? ? ? H122 PC3 67 
PC3 H221 1H22 H  0 0 N N N -6.286 3.084  2.109  ? ? ? H221 PC3 68 
PC3 H222 2H22 H  0 0 N N N -7.406 4.385  2.449  ? ? ? H222 PC3 69 
PC3 H141 1H14 H  0 0 N N N -1.320 11.522 1.606  ? ? ? H141 PC3 70 
PC3 H142 2H14 H  0 0 N N N -2.088 10.835 3.002  ? ? ? H142 PC3 71 
PC3 H151 1H15 H  0 0 N N N 0.903  10.899 2.420  ? ? ? H151 PC3 72 
PC3 H152 2H15 H  0 0 N N N 0.006  11.668 3.687  ? ? ? H152 PC3 73 
PC3 H161 1H16 H  0 0 N N N 5.478  7.110  -1.328 ? ? ? H161 PC3 74 
PC3 H162 2H16 H  0 0 N N N 5.116  5.409  -1.507 ? ? ? H162 PC3 75 
PC3 H171 1H17 H  0 0 N N N 4.331  7.643  -3.506 ? ? ? H171 PC3 76 
PC3 H172 2H17 H  0 0 N N N 5.584  6.440  -3.729 ? ? ? H172 PC3 77 
PC3 H181 1H18 H  0 0 N N N 0.349  -0.513 -2.660 ? ? ? H181 PC3 78 
PC3 H182 2H18 H  0 0 N N N -1.350 0.031  -2.643 ? ? ? H182 PC3 79 
PC3 H192 2H19 H  0 0 N N N -0.701 -0.226 -5.032 ? ? ? H192 PC3 80 
PC3 H191 1H19 H  0 0 N N N 0.787  0.687  -4.789 ? ? ? H191 PC3 81 
PC3 HO2  HO2  H  0 1 N N N 0.724  7.746  4.173  ? ? ? HO2  PC3 82 
PC3 HO22 2HO2 H  0 0 N N N -3.574 4.755  3.495  ? ? ? HO22 PC3 83 
PC3 HO32 2HO3 H  0 0 N N N -1.865 2.819  -6.234 ? ? ? HO32 PC3 84 
PC3 HO6  HO6  H  0 1 N N N 3.354  4.006  -4.848 ? ? ? HO6  PC3 85 
# 
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 
PC3 CO3 N2B  SING N N 1  
PC3 CO3 N4B  SING N N 2  
PC3 CO3 N6B  SING N N 3  
PC3 CO3 N8B  SING N N 4  
PC3 C   C1   DOUB Y N 5  
PC3 C   C2C  SING Y N 6  
PC3 C   C14  SING N N 7  
PC3 C1  C2A  SING Y N 8  
PC3 C1  C9   SING N N 9  
PC3 C2A N2B  SING Y N 10 
PC3 C2A CA   DOUB N N 11 
PC3 N2B C2C  SING Y N 12 
PC3 C2C CD   DOUB N N 13 
PC3 CA  C4C  SING N N 14 
PC3 CA  HA   SING N N 15 
PC3 C4C C2   DOUB Y N 16 
PC3 C4C N4B  SING Y N 17 
PC3 C2  C3   SING Y N 18 
PC3 C2  C12  SING N N 19 
PC3 C3  C4A  DOUB Y N 20 
PC3 C3  C8   SING N N 21 
PC3 C4A N4B  SING Y N 22 
PC3 C4A CB   SING N N 23 
PC3 CB  C6C  DOUB N N 24 
PC3 CB  HB   SING N N 25 
PC3 C6C C4   SING Y N 26 
PC3 C6C N6B  SING Y N 27 
PC3 C4  C5   DOUB Y N 28 
PC3 C4  C18  SING N N 29 
PC3 C5  C6A  SING Y N 30 
PC3 C5  C11  SING N N 31 
PC3 C6A N6B  SING Y N 32 
PC3 C6A CC   DOUB N N 33 
PC3 CC  C8C  SING N N 34 
PC3 CC  HC   SING N N 35 
PC3 C8C C6   DOUB Y N 36 
PC3 C8C N8B  SING Y N 37 
PC3 C6  C7   SING Y N 38 
PC3 C6  C16  SING N N 39 
PC3 C7  C8A  DOUB Y N 40 
PC3 C7  C10  SING N N 41 
PC3 C8A N8B  SING Y N 42 
PC3 C8A CD   SING N N 43 
PC3 CD  HD   SING N N 44 
PC3 C8  H81  SING N N 45 
PC3 C8  H82  SING N N 46 
PC3 C8  H83  SING N N 47 
PC3 C9  H91  SING N N 48 
PC3 C9  H92  SING N N 49 
PC3 C9  H93  SING N N 50 
PC3 C10 H101 SING N N 51 
PC3 C10 H102 SING N N 52 
PC3 C10 H103 SING N N 53 
PC3 C11 H111 SING N N 54 
PC3 C11 H112 SING N N 55 
PC3 C11 H113 SING N N 56 
PC3 C12 CX5  SING N N 57 
PC3 C12 H121 SING N N 58 
PC3 C12 H122 SING N N 59 
PC3 CX5 C22  SING N N 60 
PC3 CX5 H221 SING N N 61 
PC3 CX5 H222 SING N N 62 
PC3 C14 C15  SING N N 63 
PC3 C14 H141 SING N N 64 
PC3 C14 H142 SING N N 65 
PC3 C15 C21  SING N N 66 
PC3 C15 H151 SING N N 67 
PC3 C15 H152 SING N N 68 
PC3 C16 C17  SING N N 69 
PC3 C16 H161 SING N N 70 
PC3 C16 H162 SING N N 71 
PC3 C17 C24  SING N N 72 
PC3 C17 H171 SING N N 73 
PC3 C17 H172 SING N N 74 
PC3 C18 C19  SING N N 75 
PC3 C18 H181 SING N N 76 
PC3 C18 H182 SING N N 77 
PC3 C19 C23  SING N N 78 
PC3 C19 H192 SING N N 79 
PC3 C19 H191 SING N N 80 
PC3 C21 O1   DOUB N N 81 
PC3 C21 O2   SING N N 82 
PC3 O2  HO2  SING N N 83 
PC3 C22 O3   DOUB N N 84 
PC3 C22 O22  SING N N 85 
PC3 O22 HO22 SING N N 86 
PC3 C23 O23  SING N N 87 
PC3 C23 O4   DOUB N N 88 
PC3 O23 HO32 SING N N 89 
PC3 C24 O5   DOUB N N 90 
PC3 C24 O6   SING N N 91 
PC3 O6  HO6  SING N N 92 
# 
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 
PC3 SMILES           ACDLabs              10.04 O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C6=Cc8c(c(c7C=C1N2[Co](n34)(N56)n78)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C 
PC3 InChI            InChI                1.02b 
;InChI=1/C36H36N4O8.Co/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q-4;+4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;/f/h41,43,45,47H;/rC36H36CoN4O8/c1-17-21(5-9-33(42)43)29-14-26-19(3)23(7-11-35(46)47)31-16-28-20(4)24(8-12-36(48)49)32-15-27-18(2)22(6-10-34(44)45)30-13-25(17)38(29)37(39(27)30,40(26)31)41(28)32/h13-16H,5-12H2,1-4H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)/f/h42,44,46,48H
;
PC3 InChIKey         InChI                1.02b YMJSUHOSFAHJRH-PIDPUIDNDQ 
PC3 SMILES_CANONICAL CACTVS               3.341 Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Co]468)C(=C7C)CCC(O)=O)c(CCC(O)=O)c5C)C(=C3C)CCC(O)=O 
PC3 SMILES           CACTVS               3.341 Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Co]468)C(=C7C)CCC(O)=O)c(CCC(O)=O)c5C)C(=C3C)CCC(O)=O 
PC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=Cc6c(c(c7n6[Co]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C 
PC3 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=Cc6c(c(c7n6[Co]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C 
# 
_pdbx_chem_comp_identifier.comp_id           PC3 
_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'',3'''-(3,8,13,18-tetramethyl-22,24-dihydroporphyrin-2,7,12,17-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetrapropanoato(4-)]cobalt" 
# 
