data_J1R # _chem_comp.id J1R _chem_comp.name "(1R,19R) cobalt tetradehydrocorrin" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H37 Co N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-06-19 _chem_comp.pdbx_modified_date 2014-11-28 _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 612.604 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J1R _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 3WFU _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 J1R O1B O1B O 0 1 N N N 10.334 8.673 15.349 10.334 8.673 15.349 O1B J1R 1 J1R CGB CGB C 0 1 N N N 10.751 8.770 14.182 10.751 8.770 14.182 CGB J1R 2 J1R O2B O2B O 0 1 N N N 10.103 9.281 13.180 10.103 9.281 13.180 O2B J1R 3 J1R CBB CBB C 0 1 N N N 12.151 8.154 14.077 12.151 8.154 14.077 CBB J1R 4 J1R CAB CAB C 0 1 N N N 12.086 7.052 13.009 12.086 7.052 13.009 CAB J1R 5 J1R C3B C3B C 0 1 Y N N 11.907 5.680 13.629 11.907 5.680 13.629 C3B J1R 6 J1R C2B C2B C 0 1 Y N N 12.879 4.777 13.996 12.879 4.777 13.996 C2B J1R 7 J1R CMB CMB C 0 1 N N N 14.365 4.930 13.892 14.365 4.930 13.892 CMB J1R 8 J1R C1B C1B C 0 1 Y N N 12.211 3.661 14.502 12.211 3.661 14.502 C1B J1R 9 J1R NB NB N 0 1 Y N N 10.861 3.853 14.511 10.861 3.853 14.511 NB J1R 10 J1R C4B C4B C 0 1 Y N N 10.725 5.052 13.925 10.725 5.052 13.925 C4B J1R 11 J1R CHB CHB C 0 1 N N N 9.374 5.592 13.685 9.374 5.592 13.685 CHB J1R 12 J1R CHA CHA C 0 1 N N N 12.909 2.443 14.985 12.909 2.443 14.985 CHA J1R 13 J1R C4A C4A C 0 1 N N N 12.221 1.310 15.542 12.221 1.310 15.542 C4A J1R 14 J1R NA NA N 0 1 N N N 10.910 1.449 15.577 10.910 1.449 15.577 NA J1R 15 J1R CO CO CO 1 0 N N N 9.574 2.584 15.082 9.574 2.584 15.082 CO J1R 16 J1R C3A C3A C 0 1 N N N 12.723 0.136 16.096 12.723 0.136 16.096 C3A J1R 17 J1R C6A C6A C 0 1 N N N 14.182 -0.219 16.148 14.182 -0.219 16.148 C6A J1R 18 J1R C2A C2A C 0 1 N N N 11.588 -0.570 16.523 11.588 -0.570 16.523 C2A J1R 19 J1R C5A C5A C 0 1 N N N 11.673 -1.922 17.221 11.673 -1.922 17.221 C5A J1R 20 J1R C1A C1A C 0 1 N N R 10.348 0.289 16.394 10.348 0.289 16.394 C1A J1R 21 J1R CAA CAA C 0 1 N N N 10.037 0.703 17.863 10.037 0.703 17.863 CAA J1R 22 J1R C4D C4D C 0 1 N N R 9.018 -0.045 15.775 9.018 -0.045 15.775 C4D J1R 23 J1R ND ND N 0 1 N N N 8.334 1.279 15.606 8.334 1.279 15.606 ND J1R 24 J1R CAD CAD C 0 1 N N N 9.383 -0.727 14.433 9.383 -0.727 14.433 CAD J1R 25 J1R C3D C3D C 0 1 N N N 7.892 -0.880 16.296 7.892 -0.880 16.296 C3D J1R 26 J1R C6D C6D C 0 1 N N N 7.972 -2.339 16.690 7.972 -2.339 16.690 C6D J1R 27 J1R C2D C2D C 0 1 N N N 6.676 -0.210 16.167 6.676 -0.210 16.167 C2D J1R 28 J1R C5D C5D C 0 1 N N N 5.282 -0.704 16.386 5.282 -0.704 16.386 C5D J1R 29 J1R C1D C1D C 0 1 N N N 7.034 1.090 15.719 7.034 1.090 15.719 C1D J1R 30 J1R CHC CHC C 0 1 N N N 6.235 2.279 15.424 6.235 2.279 15.424 CHC J1R 31 J1R C4C C4C C 0 1 N N N 6.798 3.520 14.803 6.798 3.520 14.803 C4C J1R 32 J1R C3C C3C C 0 1 N N N 6.012 4.559 14.346 6.012 4.559 14.346 C3C J1R 33 J1R CMC CMC C 0 1 N N N 4.497 4.690 14.337 4.497 4.690 14.337 CMC J1R 34 J1R NC NC N 0 1 N N N 8.141 3.726 14.594 8.141 3.726 14.594 NC J1R 35 J1R C1C C1C C 0 1 N N N 8.140 4.941 14.034 8.140 4.941 14.034 C1C J1R 36 J1R C2C C2C C 0 1 N N N 6.907 5.477 13.826 6.907 5.477 13.826 C2C J1R 37 J1R CAC CAC C 0 1 N N N 6.588 6.810 13.186 6.588 6.810 13.186 CAC J1R 38 J1R CBD CBD C 0 1 N N N 6.523 6.577 11.663 6.523 6.577 11.663 CBD J1R 39 J1R CGD CGD C 0 1 N N N 6.177 7.778 10.801 6.177 7.778 10.801 CGD J1R 40 J1R O2C O2C O 0 1 N N N 4.983 8.184 10.796 4.983 8.184 10.796 O2C J1R 41 J1R O1C O1C O 0 1 N N N 7.095 8.275 10.103 7.095 8.275 10.103 O1C J1R 42 J1R H1 H1 H 0 1 N N N 9.457 9.033 15.403 9.457 9.033 15.403 H1 J1R 43 J1R H2 H2 H 0 1 N N N 12.446 7.723 15.045 12.446 7.723 15.045 H2 J1R 44 J1R H3 H3 H 0 1 N N N 12.879 8.923 13.781 12.879 8.923 13.781 H3 J1R 45 J1R H4 H4 H 0 1 N N N 13.021 7.062 12.429 13.021 7.062 12.429 H4 J1R 46 J1R H5 H5 H 0 1 N N N 11.237 7.254 12.339 11.237 7.254 12.339 H5 J1R 47 J1R H6 H6 H 0 1 N N N 14.855 4.022 14.273 14.855 4.022 14.273 H6 J1R 48 J1R H7 H7 H 0 1 N N N 14.645 5.083 12.839 14.645 5.083 12.839 H7 J1R 49 J1R H8 H8 H 0 1 N N N 14.687 5.798 14.487 14.687 5.798 14.487 H8 J1R 50 J1R H9 H9 H 0 1 N N N 9.305 6.558 13.207 9.305 6.558 13.207 H9 J1R 51 J1R H10 H10 H 0 1 N N N 13.986 2.406 14.915 13.986 2.406 14.915 H10 J1R 52 J1R H11 H11 H 0 1 N N N 14.305 -1.197 16.636 14.305 -1.197 16.636 H11 J1R 53 J1R H12 H12 H 0 1 N N N 14.584 -0.266 15.125 14.584 -0.266 15.125 H12 J1R 54 J1R H13 H13 H 0 1 N N N 14.725 0.547 16.721 14.725 0.547 16.721 H13 J1R 55 J1R H14 H14 H 0 1 N N N 10.659 -2.277 17.459 10.659 -2.277 17.459 H14 J1R 56 J1R H15 H15 H 0 1 N N N 12.169 -2.646 16.558 12.168 -2.646 16.558 H15 J1R 57 J1R H16 H16 H 0 1 N N N 12.253 -1.819 18.150 12.253 -1.819 18.150 H16 J1R 58 J1R H17 H17 H 0 1 N N N 9.636 -0.162 18.411 9.636 -0.162 18.411 H17 J1R 59 J1R H18 H18 H 0 1 N N N 10.961 1.049 18.350 10.961 1.049 18.350 H18 J1R 60 J1R H19 H19 H 0 1 N N N 9.295 1.515 17.866 9.295 1.515 17.866 H19 J1R 61 J1R H20 H20 H 0 1 N N N 9.879 -1.688 14.633 9.879 -1.688 14.633 H20 J1R 62 J1R H21 H21 H 0 1 N N N 8.467 -0.901 13.849 8.467 -0.901 13.849 H21 J1R 63 J1R H22 H22 H 0 1 N N N 10.062 -0.075 13.864 10.062 -0.075 13.863 H22 J1R 64 J1R H23 H23 H 0 1 N N N 6.985 -2.681 17.036 6.985 -2.681 17.036 H23 J1R 65 J1R H24 H24 H 0 1 N N N 8.283 -2.937 15.821 8.283 -2.937 15.821 H24 J1R 66 J1R H25 H25 H 0 1 N N N 8.706 -2.460 17.500 8.706 -2.460 17.500 H25 J1R 67 J1R H26 H26 H 0 1 N N N 5.312 -1.747 16.733 5.312 -1.747 16.733 H26 J1R 68 J1R H27 H27 H 0 1 N N N 4.787 -0.080 17.144 4.787 -0.080 17.144 H27 J1R 69 J1R H28 H28 H 0 1 N N N 4.721 -0.648 15.442 4.721 -0.648 15.442 H28 J1R 70 J1R H29 H29 H 0 1 N N N 5.183 2.261 15.667 5.183 2.261 15.667 H29 J1R 71 J1R H30 H30 H 0 1 N N N 4.049 3.809 14.820 4.049 3.809 14.820 H30 J1R 72 J1R H31 H31 H 0 1 N N N 4.204 5.597 14.886 4.204 5.597 14.886 H31 J1R 73 J1R H32 H32 H 0 1 N N N 4.141 4.759 13.298 4.141 4.759 13.298 H32 J1R 74 J1R H33 H33 H 0 1 N N N 7.376 7.540 13.423 7.376 7.541 13.423 H33 J1R 75 J1R H34 H34 H 0 1 N N N 5.620 7.183 13.552 5.620 7.183 13.552 H34 J1R 76 J1R H35 H35 H 0 1 N N N 5.763 5.804 11.477 5.763 5.804 11.477 H35 J1R 77 J1R H36 H36 H 0 1 N N N 7.508 6.208 11.340 7.508 6.208 11.340 H36 J1R 78 J1R H37 H37 H 0 1 N N N 4.898 8.911 10.190 4.898 8.911 10.190 H37 J1R 79 # 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 J1R O1C CGD DOUB N N 1 J1R O2C CGD SING N N 2 J1R CGD CBD SING N N 3 J1R CBD CAC SING N N 4 J1R CAB C3B SING N N 5 J1R CAB CBB SING N N 6 J1R O2B CGB DOUB N N 7 J1R CAC C2C SING N N 8 J1R C3B C4B SING Y N 9 J1R C3B C2B DOUB Y N 10 J1R CHB C4B DOUB N N 11 J1R CHB C1C SING N N 12 J1R C2C C1C SING N N 13 J1R C2C C3C DOUB N N 14 J1R CMB C2B SING N N 15 J1R C4B NB SING Y N 16 J1R C2B C1B SING Y N 17 J1R C1C NC DOUB N N 18 J1R CBB CGB SING N N 19 J1R CGB O1B SING N N 20 J1R CMC C3C SING N N 21 J1R C3C C4C SING N N 22 J1R CAD C4D SING N N 23 J1R C1B NB SING Y N 24 J1R C1B CHA DOUB N N 25 J1R NB CO SING N N 26 J1R NC C4C SING N N 27 J1R NC CO SING N N 28 J1R C4C CHC DOUB N N 29 J1R CHA C4A SING N N 30 J1R CO NA SING N N 31 J1R CO ND SING N N 32 J1R CHC C1D SING N N 33 J1R C4A NA DOUB N N 34 J1R C4A C3A SING N N 35 J1R NA C1A SING N N 36 J1R ND C1D DOUB N N 37 J1R ND C4D SING N N 38 J1R C1D C2D SING N N 39 J1R C4D C3D SING N N 40 J1R C4D C1A SING N N 41 J1R C3A C6A SING N N 42 J1R C3A C2A DOUB N N 43 J1R C2D C3D DOUB N N 44 J1R C2D C5D SING N N 45 J1R C3D C6D SING N N 46 J1R C1A C2A SING N N 47 J1R C1A CAA SING N N 48 J1R C2A C5A SING N N 49 J1R O1B H1 SING N N 50 J1R CBB H2 SING N N 51 J1R CBB H3 SING N N 52 J1R CAB H4 SING N N 53 J1R CAB H5 SING N N 54 J1R CMB H6 SING N N 55 J1R CMB H7 SING N N 56 J1R CMB H8 SING N N 57 J1R CHB H9 SING N N 58 J1R CHA H10 SING N N 59 J1R C6A H11 SING N N 60 J1R C6A H12 SING N N 61 J1R C6A H13 SING N N 62 J1R C5A H14 SING N N 63 J1R C5A H15 SING N N 64 J1R C5A H16 SING N N 65 J1R CAA H17 SING N N 66 J1R CAA H18 SING N N 67 J1R CAA H19 SING N N 68 J1R CAD H20 SING N N 69 J1R CAD H21 SING N N 70 J1R CAD H22 SING N N 71 J1R C6D H23 SING N N 72 J1R C6D H24 SING N N 73 J1R C6D H25 SING N N 74 J1R C5D H26 SING N N 75 J1R C5D H27 SING N N 76 J1R C5D H28 SING N N 77 J1R CHC H29 SING N N 78 J1R CMC H30 SING N N 79 J1R CMC H31 SING N N 80 J1R CMC H32 SING N N 81 J1R CAC H33 SING N N 82 J1R CAC H34 SING N N 83 J1R CBD H35 SING N N 84 J1R CBD H36 SING N N 85 J1R O2C H37 SING N N 86 # 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 J1R InChI InChI 1.03 "InChI=1S/C33H38N4O4.Co/c1-16-20(5)32(7)33(8)21(6)17(2)27(37-33)14-25-19(4)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)18(3)24(34-28)13-26(16)36-32;/h13-15H,9-12H2,1-8H3,(H3,34,35,36,37,38,39,40,41);/q;+2/p-1/t32-,33-;/m1./s1" J1R InChIKey InChI 1.03 DBXMOQHUTDEXAY-ZNBLAKOKSA-M J1R SMILES_CANONICAL CACTVS 3.385 "CC1=C(C)[C@@]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C@]28C)C)C(=C4C)CCC(O)=O" J1R SMILES CACTVS 3.385 "CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C]28C)C)C(=C4C)CCC(O)=O" J1R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C([C@@]2([C@]3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C" J1R SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C2(C3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J1R "Create component" 2014-06-19 PDBJ J1R "Modify name" 2014-11-10 PDBJ J1R "Initial release" 2014-12-03 RCSB #