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 2011-06-04 _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 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" PC3 InChI InChI 1.03 "InChI=1S/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-;" PC3 InChIKey InChI 1.03 YMJSUHOSFAHJRH-MXOXSBADSA-N # _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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PC3 "Create component" 2003-06-23 RCSB PC3 "Modify descriptor" 2011-06-04 RCSB ##