data_ZND # _chem_comp.id ZND _chem_comp.name "Zinc (II) Deuteroporphyrin IX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H28 N4 O4 Zn" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-30 _chem_comp.pdbx_modified_date 2016-04-29 _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 573.977 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZND _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 N _chem_comp.pdbx_model_coordinates_db_code 4TWU _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 ZND O3 O1 O 0 1 N N N -3.907 -7.559 63.534 -4.741 -4.469 0.714 O3 ZND 1 ZND C4 C1 C 0 1 N N N 2.896 1.713 64.854 4.471 0.306 0.479 C4 ZND 2 ZND C5 C2 C 0 1 N N N 1.992 1.271 63.942 4.071 0.173 -0.854 C5 ZND 3 ZND C6 C3 C 0 1 N N N 1.215 2.058 62.977 4.732 0.101 -2.080 C6 ZND 4 ZND N1 N1 N 0 1 Y N N 2.670 -3.179 66.054 0.118 1.340 -0.034 N1 ZND 5 ZND C7 C4 C 0 1 N N N 1.249 3.551 62.818 6.050 0.745 -2.426 C7 ZND 6 ZND C8 C5 C 0 1 N N N 0.437 1.199 62.280 3.946 -0.675 -2.920 C8 ZND 7 ZND N2 N2 N 0 1 N N R 1.643 -0.088 63.764 2.759 -0.111 -1.175 N2 ZND 8 ZND C9 C6 C 0 1 N N N 0.668 -0.101 62.773 2.806 -1.026 -2.206 C9 ZND 9 ZND C10 C7 C 0 1 N N N -0.033 -1.190 62.329 1.975 -2.158 -2.201 C10 ZND 10 ZND C11 C8 C 0 1 N N N 0.099 -2.452 62.802 0.859 -2.278 -1.352 C11 ZND 11 ZND C12 C9 C 0 1 N N N 0.700 -4.149 64.037 -0.924 -1.284 -0.632 C12 ZND 12 ZND N3 N3 N 0 1 N N N 3.430 -0.391 66.013 2.238 0.505 1.393 N3 ZND 13 ZND C13 C10 C 0 1 N N N 1.380 -4.925 64.955 -1.690 -0.109 -0.749 C13 ZND 14 ZND C14 C11 C 0 1 Y N N 2.211 -4.460 65.965 -1.169 1.162 -0.494 C14 ZND 15 ZND C15 C12 C 0 1 Y N N 3.389 -3.061 67.373 0.094 2.384 0.861 C15 ZND 16 ZND C29 C13 C 0 1 N N N -2.890 -7.391 64.248 -3.915 -4.244 1.567 C29 ZND 17 ZND O2 O2 O 0 1 N N N -2.408 -8.264 65.001 -4.168 -4.565 2.846 O2 ZND 18 ZND C28 C14 C 0 1 N N N -2.195 -6.044 64.203 -2.603 -3.604 1.195 C28 ZND 19 ZND C27 C15 C 0 1 N N N -1.043 -5.968 63.212 -2.571 -3.344 -0.312 C27 ZND 20 ZND C24 C16 C 0 1 N N N -0.386 -4.615 63.190 -1.258 -2.703 -0.683 C24 ZND 21 ZND C25 C17 C 0 1 N N N -0.747 -3.558 62.405 -0.125 -3.336 -1.142 C25 ZND 22 ZND C26 C18 C 0 1 N N N -1.789 -3.509 61.327 0.061 -4.812 -1.378 C26 ZND 23 ZND N N4 N 0 1 N N N 0.966 -2.819 63.781 0.415 -1.280 -0.579 N ZND 24 ZND C19 C19 C 0 1 Y N N 2.868 -5.301 66.925 -1.700 2.452 -0.480 C19 ZND 25 ZND C20 C20 C 0 1 N N N 2.697 -6.796 66.976 -2.900 2.932 -1.256 C20 ZND 26 ZND C21 C21 C 0 1 N N N 3.923 -7.540 66.477 -4.164 2.728 -0.418 C21 ZND 27 ZND C22 C22 C 0 1 N N N 4.371 -7.107 65.095 -5.363 3.208 -1.194 C22 ZND 28 ZND O1 O3 O 0 1 N N N 3.753 -7.584 64.123 -5.222 3.665 -2.304 O1 ZND 29 ZND O O4 O 0 1 N N N 5.316 -6.291 64.989 -6.589 3.127 -0.653 O ZND 30 ZND C18 C23 C 0 1 Y N N 3.648 -4.517 67.680 -0.921 3.212 0.379 C18 ZND 31 ZND C23 C24 C 0 1 N N N 4.609 -4.911 68.764 -1.132 4.663 0.728 C23 ZND 32 ZND C16 C25 C 0 1 N N N 4.583 -2.118 67.519 0.859 2.371 2.032 C16 ZND 33 ZND C17 C26 C 0 1 N N N 4.288 -0.722 67.037 1.789 1.347 2.328 C17 ZND 34 ZND C3 C27 C 0 1 N N N 3.585 0.959 65.802 3.562 0.379 1.552 C3 ZND 35 ZND C2 C28 C 0 1 N N N 4.522 1.472 66.715 3.757 0.468 2.997 C2 ZND 36 ZND C1 C29 C 0 1 N N N 4.947 0.440 67.488 2.637 1.101 3.485 C1 ZND 37 ZND C C30 C 0 1 N N N 5.898 0.512 68.632 2.349 1.465 4.918 C ZND 38 ZND ZN ZN1 ZN 0 0 N N N 2.497 -1.666 64.711 1.384 0.118 -0.105 ZN ZND 39 ZND H1 H1 H 0 1 N N N 3.105 2.772 64.843 5.528 0.350 0.697 H1 ZND 40 ZND H2 H2 H 0 1 N N N 1.979 3.979 63.521 6.863 0.057 -2.193 H2 ZND 41 ZND H3 H3 H 0 1 N N N 1.541 3.803 61.788 6.069 0.983 -3.490 H3 ZND 42 ZND H4 H4 H 0 1 N N N 0.252 3.965 63.028 6.171 1.660 -1.846 H4 ZND 43 ZND H5 H5 H 0 1 N N N -0.243 1.463 61.484 4.177 -0.953 -3.938 H5 ZND 44 ZND H6 H6 H 0 1 N N N -0.750 -1.029 61.537 2.201 -2.970 -2.876 H6 ZND 45 ZND H7 H7 H 0 1 N N N 1.253 -5.995 64.880 -2.725 -0.193 -1.048 H7 ZND 46 ZND H8 H8 H 0 1 N N N -2.929 -9.056 64.942 -5.023 -4.973 3.035 H8 ZND 47 ZND H9 H9 H 0 1 N N N -1.801 -5.826 65.207 -2.495 -2.660 1.730 H9 ZND 48 ZND H10 H10 H 0 1 N N N -2.938 -5.282 63.927 -1.784 -4.270 1.467 H10 ZND 49 ZND H11 H11 H 0 1 N N N -1.429 -6.188 62.206 -2.678 -4.288 -0.846 H11 ZND 50 ZND H12 H12 H 0 1 N N N -0.290 -6.721 63.489 -3.390 -2.677 -0.583 H12 ZND 51 ZND H13 H13 H 0 1 N N N -2.276 -4.492 61.242 0.434 -5.282 -0.468 H13 ZND 52 ZND H14 H14 H 0 1 N N N -2.541 -2.747 61.579 -0.894 -5.260 -1.653 H14 ZND 53 ZND H15 H15 H 0 1 N N N -1.313 -3.252 60.369 0.778 -4.964 -2.185 H15 ZND 54 ZND H16 H16 H 0 1 N N N 1.837 -7.074 66.349 -2.784 3.990 -1.487 H16 ZND 55 ZND H17 H17 H 0 1 N N N 2.504 -7.093 68.017 -2.983 2.364 -2.183 H17 ZND 56 ZND H18 H18 H 0 1 N N N 3.690 -8.615 66.447 -4.280 1.670 -0.187 H18 ZND 57 ZND H19 H19 H 0 1 N N N 4.749 -7.363 67.182 -4.080 3.296 0.509 H19 ZND 58 ZND H20 H20 H 0 1 N N N 5.474 -6.106 64.071 -7.328 3.447 -1.189 H20 ZND 59 ZND H21 H21 H 0 1 N N N 5.613 -5.045 68.334 -0.583 5.289 0.025 H21 ZND 60 ZND H22 H22 H 0 1 N N N 4.641 -4.122 69.530 -2.194 4.899 0.673 H22 ZND 61 ZND H23 H23 H 0 1 N N N 4.277 -5.854 69.223 -0.770 4.849 1.739 H23 ZND 62 ZND H24 H24 H 0 1 N N N 5.537 -2.421 67.925 0.738 3.178 2.740 H24 ZND 63 ZND H25 H25 H 0 1 N N N 4.845 2.500 66.788 4.603 0.111 3.565 H25 ZND 64 ZND H26 H26 H 0 1 N N N 6.041 -0.494 69.054 1.824 0.642 5.404 H26 ZND 65 ZND H27 H27 H 0 1 N N N 6.864 0.903 68.281 3.286 1.657 5.440 H27 ZND 66 ZND H28 H28 H 0 1 N N N 5.491 1.180 69.406 1.727 2.360 4.948 H28 ZND 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 ZND C26 C25 SING N N 1 ZND C8 C9 SING N N 2 ZND C8 C6 DOUB N N 3 ZND C10 C9 DOUB N N 4 ZND C10 C11 SING N N 5 ZND C25 C11 SING N N 6 ZND C25 C24 DOUB N N 7 ZND C9 N2 SING N N 8 ZND C11 N DOUB N N 9 ZND C7 C6 SING N N 10 ZND C6 C5 SING N N 11 ZND C24 C27 SING N N 12 ZND C24 C12 SING N N 13 ZND C27 C28 SING N N 14 ZND O3 C29 DOUB N N 15 ZND N2 C5 SING N N 16 ZND N2 ZN SING N N 17 ZND N C12 SING N N 18 ZND N ZN SING N N 19 ZND C5 C4 DOUB N N 20 ZND C12 C13 DOUB N N 21 ZND O1 C22 DOUB N N 22 ZND C28 C29 SING N N 23 ZND C29 O2 SING N N 24 ZND ZN N3 SING N N 25 ZND ZN N1 SING N N 26 ZND C4 C3 SING N N 27 ZND C13 C14 SING N N 28 ZND O C22 SING N N 29 ZND C22 C21 SING N N 30 ZND C3 N3 DOUB N N 31 ZND C3 C2 SING N N 32 ZND C14 N1 SING Y N 33 ZND C14 C19 DOUB Y N 34 ZND N3 C17 SING N N 35 ZND N1 C15 SING Y N 36 ZND C21 C20 SING N N 37 ZND C2 C1 DOUB N N 38 ZND C19 C20 SING N N 39 ZND C19 C18 SING Y N 40 ZND C17 C1 SING N N 41 ZND C17 C16 DOUB N N 42 ZND C15 C16 SING N N 43 ZND C15 C18 DOUB Y N 44 ZND C1 C SING N N 45 ZND C18 C23 SING N N 46 ZND C4 H1 SING N N 47 ZND C7 H2 SING N N 48 ZND C7 H3 SING N N 49 ZND C7 H4 SING N N 50 ZND C8 H5 SING N N 51 ZND C10 H6 SING N N 52 ZND C13 H7 SING N N 53 ZND O2 H8 SING N N 54 ZND C28 H9 SING N N 55 ZND C28 H10 SING N N 56 ZND C27 H11 SING N N 57 ZND C27 H12 SING N N 58 ZND C26 H13 SING N N 59 ZND C26 H14 SING N N 60 ZND C26 H15 SING N N 61 ZND C20 H16 SING N N 62 ZND C20 H17 SING N N 63 ZND C21 H18 SING N N 64 ZND C21 H19 SING N N 65 ZND O H20 SING N N 66 ZND C23 H21 SING N N 67 ZND C23 H22 SING N N 68 ZND C23 H23 SING N N 69 ZND C16 H24 SING N N 70 ZND C2 H25 SING N N 71 ZND C H26 SING N N 72 ZND C H27 SING N N 73 ZND C H28 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 ZND SMILES ACDLabs 12.01 "O=C(O)CCc1c(c2C=C5C(=CC=4C=C7C(=CC6=CC8=N3C(=Cc1n2[Zn]3(N=45)N67)C(=C8C)CCC(=O)O)C)C)C" ZND InChI InChI 1.03 ;InChI=1S/C30H30N4O4.Zn/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;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-; ; ZND InChIKey InChI 1.03 AWLDATKNAASRNV-RWRCOHKGSA-L ZND SMILES_CANONICAL CACTVS 3.385 "CC1=CC2=NC1=Cc3n4[Zn][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C=C(C)C5=C2" ZND SMILES CACTVS 3.385 "CC1=CC2=NC1=Cc3n4[Zn][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C=C(C)C5=C2" ZND SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C=C8C)C)CCC(=O)O" ZND SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Zn]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C=C8C)C)CCC(=O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier ZND "SYSTEMATIC NAME" ACDLabs 12.01 "[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]zinc" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZND "Create component" 2014-07-30 RCSB ZND "Other modification" 2014-07-31 RCSB ZND "Modify descriptor" 2014-09-05 RCSB ZND "Initial release" 2016-05-04 RCSB #