data_3ZZ # _chem_comp.id 3ZZ _chem_comp.name "PROTOPORPHYRIN IX CONTAINING INDIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H32 In N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-08 _chem_comp.pdbx_modified_date 2013-05-10 _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 675.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3ZZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 3VTM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 3ZZ CHA CHA C 0 1 N N N -8.815 22.787 -2.222 ? ? ? CHA 3ZZ 1 3ZZ C1A C1A C 0 1 N N N -9.463 22.280 -3.322 ? ? ? C1A 3ZZ 2 3ZZ C2A C2A C 0 1 N N N -10.139 23.052 -4.359 ? ? ? C2A 3ZZ 3 3ZZ CAA CAA C 0 1 N N N -10.298 24.630 -4.452 ? ? ? CAA 3ZZ 4 3ZZ CBA CBA C 0 1 N N N -9.133 25.553 -4.017 ? ? ? CBA 3ZZ 5 3ZZ CGA CGA C 0 1 N N N -8.195 25.918 -5.171 ? ? ? CGA 3ZZ 6 3ZZ O1A O1A O 0 1 N N N -8.701 26.144 -6.323 ? ? ? O1A 3ZZ 7 3ZZ O2A O2A O 0 1 N N N -6.927 25.989 -4.966 ? ? ? O2A 3ZZ 8 3ZZ C3A C3A C 0 1 N N N -10.653 22.127 -5.239 ? ? ? C3A 3ZZ 9 3ZZ CMA CMA C 0 1 N N N -11.454 22.443 -6.532 ? ? ? CMA 3ZZ 10 3ZZ C4A C4A C 0 1 N N N -10.317 20.773 -4.794 ? ? ? C4A 3ZZ 11 3ZZ NA NA N 0 1 N N N -9.564 20.923 -3.655 ? ? ? NA 3ZZ 12 3ZZ CHB CHB C 0 1 N N N -10.600 19.580 -5.433 ? ? ? CHB 3ZZ 13 3ZZ C1B C1B C 0 1 Y N N -10.366 18.303 -4.950 ? ? ? C1B 3ZZ 14 3ZZ C2B C2B C 0 1 Y N N -10.892 17.028 -5.439 ? ? ? C2B 3ZZ 15 3ZZ CMB CMB C 0 1 N N N -11.827 16.894 -6.647 ? ? ? CMB 3ZZ 16 3ZZ C3B C3B C 0 1 Y N N -10.391 16.048 -4.656 ? ? ? C3B 3ZZ 17 3ZZ CAB CAB C 0 1 N N N -10.560 14.499 -4.611 ? ? ? CAB 3ZZ 18 3ZZ CBB CBB C 0 1 N N N -10.779 13.683 -5.636 ? ? ? CBB 3ZZ 19 3ZZ C4B C4B C 0 1 Y N N -9.554 16.689 -3.670 ? ? ? C4B 3ZZ 20 3ZZ NB NB N 0 1 Y N N -9.521 18.042 -3.901 ? ? ? NB 3ZZ 21 3ZZ CHC CHC C 0 1 N N N -8.864 15.999 -2.721 ? ? ? CHC 3ZZ 22 3ZZ C1C C1C C 0 1 N N N -8.445 16.437 -1.526 ? ? ? C1C 3ZZ 23 3ZZ C2C C2C C 0 1 N N N -8.114 15.641 -0.365 ? ? ? C2C 3ZZ 24 3ZZ CMC CMC C 0 1 N N N -8.198 14.089 -0.289 ? ? ? CMC 3ZZ 25 3ZZ C3C C3C C 0 1 N N N -7.720 16.493 0.594 ? ? ? C3C 3ZZ 26 3ZZ CAC CAC C 0 1 N N N -7.300 16.173 2.048 ? ? ? CAC 3ZZ 27 3ZZ CBC CBC C 0 1 N N N -6.501 15.156 2.345 ? ? ? CBC 3ZZ 28 3ZZ C4C C4C C 0 1 N N N -7.812 17.835 0.050 ? ? ? C4C 3ZZ 29 3ZZ NC NC N 0 1 N N N -8.215 17.739 -1.260 ? ? ? NC 3ZZ 30 3ZZ CHD CHD C 0 1 N N N -7.530 19.023 0.698 ? ? ? CHD 3ZZ 31 3ZZ C1D C1D C 0 1 Y N N -7.807 20.302 0.252 ? ? ? C1D 3ZZ 32 3ZZ C2D C2D C 0 1 Y N N -7.598 21.498 1.037 ? ? ? C2D 3ZZ 33 3ZZ CMD CMD C 0 1 N N N -7.090 21.598 2.491 ? ? ? CMD 3ZZ 34 3ZZ C3D C3D C 0 1 Y N N -8.000 22.673 0.144 ? ? ? C3D 3ZZ 35 3ZZ CAD CAD C 0 1 N N N -7.981 24.155 0.544 ? ? ? CAD 3ZZ 36 3ZZ CBD CBD C 0 1 N N N -9.436 24.559 0.691 ? ? ? CBD 3ZZ 37 3ZZ CGD CGD C 0 1 N N N -10.052 23.985 1.935 ? ? ? CGD 3ZZ 38 3ZZ O1D O1D O 0 1 N N N -9.325 23.778 2.941 ? ? ? O1D 3ZZ 39 3ZZ O2D O2D O 0 1 N N N -11.293 23.766 1.929 ? ? ? O2D 3ZZ 40 3ZZ C4D C4D C 0 1 Y N N -8.390 22.083 -1.115 ? ? ? C4D 3ZZ 41 3ZZ ND ND N 0 1 Y N N -8.241 20.689 -1.007 ? ? ? ND 3ZZ 42 3ZZ IN IN IN 0 0 N N N -8.860 19.383 -2.533 ? ? ? IN 3ZZ 43 3ZZ H1 H1 H 0 1 N N N -8.618 23.849 -2.224 ? ? ? H1 3ZZ 44 3ZZ H2 H2 H 0 1 N N N -10.514 24.866 -5.505 ? ? ? H2 3ZZ 45 3ZZ H3 H3 H 0 1 N N N -11.165 24.899 -3.831 ? ? ? H3 3ZZ 46 3ZZ H4 H4 H 0 1 N N N -8.549 25.038 -3.240 ? ? ? H4 3ZZ 47 3ZZ H5 H5 H 0 1 N N N -9.556 26.480 -3.603 ? ? ? H5 3ZZ 48 3ZZ H6 H6 H 0 1 N N N -6.488 26.223 -5.775 ? ? ? H6 3ZZ 49 3ZZ H7 H7 H 0 1 N N N -11.570 23.532 -6.635 ? ? ? H7 3ZZ 50 3ZZ H8 H8 H 0 1 N N N -10.913 22.047 -7.404 ? ? ? H8 3ZZ 51 3ZZ H9 H9 H 0 1 N N N -12.447 21.973 -6.472 ? ? ? H9 3ZZ 52 3ZZ H10 H10 H 0 1 N N N -11.051 19.651 -6.412 ? ? ? H10 3ZZ 53 3ZZ H11 H11 H 0 1 N N N -11.229 16.771 -7.562 ? ? ? H11 3ZZ 54 3ZZ H12 H12 H 0 1 N N N -12.476 16.016 -6.513 ? ? ? H12 3ZZ 55 3ZZ H13 H13 H 0 1 N N N -12.447 17.799 -6.733 ? ? ? H13 3ZZ 56 3ZZ H14 H14 H 0 1 N N N -10.491 14.037 -3.637 ? ? ? H14 3ZZ 57 3ZZ H15 H15 H 0 1 N N N -10.878 12.621 -5.469 ? ? ? H15 3ZZ 58 3ZZ H16 H16 H 0 1 N N N -10.858 14.082 -6.637 ? ? ? H16 3ZZ 59 3ZZ H17 H17 H 0 1 N N N -8.625 14.973 -2.960 ? ? ? H17 3ZZ 60 3ZZ H18 H18 H 0 1 N N N -7.888 13.753 0.712 ? ? ? H18 3ZZ 61 3ZZ H19 H19 H 0 1 N N N -9.233 13.768 -0.479 ? ? ? H19 3ZZ 62 3ZZ H20 H20 H 0 1 N N N -7.533 13.648 -1.046 ? ? ? H20 3ZZ 63 3ZZ H21 H21 H 0 1 N N N -7.669 16.798 2.848 ? ? ? H21 3ZZ 64 3ZZ H22 H22 H 0 1 N N N -6.230 14.964 3.373 ? ? ? H22 3ZZ 65 3ZZ H23 H23 H 0 1 N N N -6.122 14.520 1.559 ? ? ? H23 3ZZ 66 3ZZ H24 H24 H 0 1 N N N -7.040 18.943 1.657 ? ? ? H24 3ZZ 67 3ZZ H25 H25 H 0 1 N N N -6.880 20.590 2.877 ? ? ? H25 3ZZ 68 3ZZ H26 H26 H 0 1 N N N -6.169 22.200 2.517 ? ? ? H26 3ZZ 69 3ZZ H27 H27 H 0 1 N N N -7.859 22.077 3.116 ? ? ? H27 3ZZ 70 3ZZ H28 H28 H 0 1 N N N -7.448 24.288 1.497 ? ? ? H28 3ZZ 71 3ZZ H29 H29 H 0 1 N N N -7.493 24.757 -0.237 ? ? ? H29 3ZZ 72 3ZZ H30 H30 H 0 1 N N N -9.498 25.656 0.737 ? ? ? H30 3ZZ 73 3ZZ H31 H31 H 0 1 N N N -9.996 24.196 -0.183 ? ? ? H31 3ZZ 74 3ZZ H32 H32 H 0 1 N N N -9.857 23.445 3.654 ? ? ? H32 3ZZ 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 3ZZ CMB C2B SING N N 1 3ZZ CMA C3A SING N N 2 3ZZ O1A CGA DOUB N N 3 3ZZ CBB CAB DOUB N N 4 3ZZ C2B C1B DOUB Y N 5 3ZZ C2B C3B SING Y N 6 3ZZ CHB C1B SING N N 7 3ZZ CHB C4A DOUB N N 8 3ZZ C3A C4A SING N N 9 3ZZ C3A C2A DOUB N N 10 3ZZ CGA O2A SING N N 11 3ZZ CGA CBA SING N N 12 3ZZ C1B NB SING Y N 13 3ZZ C4A NA SING N N 14 3ZZ C3B CAB SING N N 15 3ZZ C3B C4B DOUB Y N 16 3ZZ CAA C2A SING N N 17 3ZZ CAA CBA SING N N 18 3ZZ C2A C1A SING N N 19 3ZZ NB C4B SING Y N 20 3ZZ NB IN SING N N 21 3ZZ C4B CHC SING N N 22 3ZZ NA C1A DOUB N N 23 3ZZ NA IN SING N N 24 3ZZ C1A CHA SING N N 25 3ZZ CHC C1C DOUB N Z 26 3ZZ IN ND SING N N 27 3ZZ CHA C4D DOUB N N 28 3ZZ C1C NC SING N N 29 3ZZ C1C C2C SING N N 30 3ZZ NC C4C SING N N 31 3ZZ C4D ND SING Y N 32 3ZZ C4D C3D SING Y N 33 3ZZ ND C1D SING Y N 34 3ZZ C2C CMC SING N N 35 3ZZ C2C C3C DOUB N N 36 3ZZ C4C C3C SING N N 37 3ZZ C4C CHD SING N N 38 3ZZ C3D CAD SING N N 39 3ZZ C3D C2D DOUB Y N 40 3ZZ C1D CHD DOUB N Z 41 3ZZ C1D C2D SING Y N 42 3ZZ CAD CBD SING N N 43 3ZZ C3C CAC SING N N 44 3ZZ CBD CGD SING N N 45 3ZZ C2D CMD SING N N 46 3ZZ O2D CGD DOUB N N 47 3ZZ CGD O1D SING N N 48 3ZZ CAC CBC DOUB N N 49 3ZZ CHA H1 SING N N 50 3ZZ CAA H2 SING N N 51 3ZZ CAA H3 SING N N 52 3ZZ CBA H4 SING N N 53 3ZZ CBA H5 SING N N 54 3ZZ O2A H6 SING N N 55 3ZZ CMA H7 SING N N 56 3ZZ CMA H8 SING N N 57 3ZZ CMA H9 SING N N 58 3ZZ CHB H10 SING N N 59 3ZZ CMB H11 SING N N 60 3ZZ CMB H12 SING N N 61 3ZZ CMB H13 SING N N 62 3ZZ CAB H14 SING N N 63 3ZZ CBB H15 SING N N 64 3ZZ CBB H16 SING N N 65 3ZZ CHC H17 SING N N 66 3ZZ CMC H18 SING N N 67 3ZZ CMC H19 SING N N 68 3ZZ CMC H20 SING N N 69 3ZZ CAC H21 SING N N 70 3ZZ CBC H22 SING N N 71 3ZZ CBC H23 SING N N 72 3ZZ CHD H24 SING N N 73 3ZZ CMD H25 SING N N 74 3ZZ CMD H26 SING N N 75 3ZZ CMD H27 SING N N 76 3ZZ CAD H28 SING N N 77 3ZZ CAD H29 SING N N 78 3ZZ CBD H30 SING N N 79 3ZZ CBD H31 SING N N 80 3ZZ O1D H32 SING N N 81 3ZZ IN NC 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 3ZZ InChI InChI 1.03 "InChI=1S/C34H34N4O4.In/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-;" 3ZZ InChIKey InChI 1.03 LCPSIJJDZWNVRJ-RGGAHWMASA-L 3ZZ SMILES_CANONICAL CACTVS 3.370 "CC1=C(CCC(O)=O)C2=Cc3n4[In]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C" 3ZZ SMILES CACTVS 3.370 "CC1=C(CCC(O)=O)C2=Cc3n4[In]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C" 3ZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[In]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O" 3ZZ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[In]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3ZZ "Create component" 2012-06-08 PDBJ 3ZZ "Initial release" 2013-05-15 RCSB ##