data_J1S # _chem_comp.id J1S _chem_comp.name "(1S,19S) 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 J1S _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 J1S O1B O1B O 0 1 N N N 10.346 8.654 15.361 10.346 8.654 15.361 O1B J1S 1 J1S CGB CGB C 0 1 N N N 10.736 8.672 14.201 10.736 8.672 14.201 CGB J1S 2 J1S O2B O2B O 0 1 N N N 10.019 9.039 13.200 10.019 9.039 13.200 O2B J1S 3 J1S CBB CBB C 0 1 N N N 12.162 8.144 14.093 12.162 8.144 14.093 CBB J1S 4 J1S CAB CAB C 0 1 N N N 12.114 7.053 13.018 12.114 7.053 13.018 CAB J1S 5 J1S C3B C3B C 0 1 Y N N 11.921 5.694 13.648 11.921 5.694 13.648 C3B J1S 6 J1S C2B C2B C 0 1 Y N N 12.892 4.813 14.066 12.892 4.813 14.066 C2B J1S 7 J1S CMB CMB C 0 1 N N N 14.385 4.986 14.014 14.385 4.986 14.014 CMB J1S 8 J1S C1B C1B C 0 1 Y N N 12.208 3.711 14.564 12.208 3.711 14.564 C1B J1S 9 J1S NB NB N 0 1 Y N N 10.844 3.842 14.462 10.844 3.842 14.462 NB J1S 10 J1S C4B C4B C 0 1 Y N N 10.725 5.061 13.915 10.725 5.061 13.915 C4B J1S 11 J1S CHB CHB C 0 1 N N N 9.382 5.609 13.655 9.382 5.609 13.655 CHB J1S 12 J1S CHA CHA C 0 1 N N N 12.946 2.556 15.146 12.946 2.556 15.146 CHA J1S 13 J1S C4A C4A C 0 1 N N N 12.261 1.335 15.522 12.261 1.335 15.522 C4A J1S 14 J1S NA NA N 0 1 N N N 10.948 1.406 15.490 10.948 1.406 15.490 NA J1S 15 J1S CO CO CO 1 0 N N N 9.570 2.570 15.070 9.570 2.570 15.070 CO J1S 16 J1S C3A C3A C 0 1 N N N 12.769 0.107 15.975 12.769 0.107 15.975 C3A J1S 17 J1S C6A C6A C 0 1 N N N 14.228 -0.210 16.134 14.228 -0.210 16.134 C6A J1S 18 J1S C2A C2A C 0 1 N N N 11.640 -0.693 16.216 11.640 -0.693 16.216 C2A J1S 19 J1S C5A C5A C 0 1 N N N 11.681 -2.144 16.672 11.681 -2.144 16.672 C5A J1S 20 J1S C1A C1A C 0 1 N N S 10.415 0.042 15.767 10.415 0.042 15.767 C1A J1S 21 J1S CAA CAA C 0 1 N N N 10.020 -0.648 14.468 10.020 -0.648 14.468 CAA J1S 22 J1S C4D C4D C 0 1 N N S 9.102 0.220 16.457 9.102 0.220 16.457 C4D J1S 23 J1S ND ND N 0 1 N N N 8.364 1.300 15.699 8.364 1.300 15.699 ND J1S 24 J1S CAD CAD C 0 1 N N N 9.451 0.700 17.903 9.451 0.700 17.903 CAD J1S 25 J1S C3D C3D C 0 1 N N N 7.957 -0.732 16.652 7.957 -0.732 16.652 C3D J1S 26 J1S C6D C6D C 0 1 N N N 8.042 -2.081 17.341 8.042 -2.081 17.341 C6D J1S 27 J1S C2D C2D C 0 1 N N N 6.726 -0.128 16.342 6.726 -0.128 16.342 C2D J1S 28 J1S C5D C5D C 0 1 N N N 5.332 -0.661 16.519 5.332 -0.661 16.519 C5D J1S 29 J1S C1D C1D C 0 1 N N N 7.068 1.108 15.761 7.068 1.108 15.761 C1D J1S 30 J1S CHC CHC C 0 1 N N N 6.236 2.215 15.260 6.236 2.215 15.260 CHC J1S 31 J1S C4C C4C C 0 1 N N N 6.790 3.490 14.726 6.790 3.490 14.726 C4C J1S 32 J1S C3C C3C C 0 1 N N N 6.002 4.543 14.265 6.002 4.543 14.265 C3C J1S 33 J1S CMC CMC C 0 1 N N N 4.486 4.670 14.230 4.486 4.670 14.230 CMC J1S 34 J1S NC NC N 0 1 N N N 8.125 3.721 14.612 8.125 3.721 14.612 NC J1S 35 J1S C1C C1C C 0 1 N N N 8.146 4.937 14.017 8.146 4.937 14.017 C1C J1S 36 J1S C2C C2C C 0 1 N N N 6.905 5.480 13.802 6.905 5.480 13.802 C2C J1S 37 J1S CAC CAC C 0 1 N N N 6.532 6.777 13.147 6.532 6.777 13.147 CAC J1S 38 J1S CBD CBD C 0 1 N N N 6.514 6.568 11.618 6.514 6.568 11.618 CBD J1S 39 J1S CGD CGD C 0 1 N N N 6.134 7.801 10.798 6.134 7.801 10.798 CGD J1S 40 J1S O2C O2C O 0 1 N N N 4.926 8.113 10.674 4.926 8.113 10.674 O2C J1S 41 J1S O1C O1C O 0 1 N N N 7.024 8.446 10.212 7.024 8.446 10.212 O1C J1S 42 J1S H1 H1 H 0 1 N N N 9.444 8.950 15.397 9.444 8.950 15.397 H1 J1S 43 J1S H2 H2 H 0 1 N N N 12.490 7.722 15.055 12.490 7.722 15.055 H2 J1S 44 J1S H3 H3 H 0 1 N N N 12.849 8.949 13.793 12.849 8.949 13.793 H3 J1S 45 J1S H4 H4 H 0 1 N N N 13.059 7.059 12.454 13.059 7.059 12.454 H4 J1S 46 J1S H5 H5 H 0 1 N N N 11.277 7.256 12.334 11.277 7.256 12.334 H5 J1S 47 J1S H6 H6 H 0 1 N N N 14.873 4.092 14.429 14.873 4.092 14.429 H6 J1S 48 J1S H7 H7 H 0 1 N N N 14.702 5.125 12.970 14.702 5.125 12.970 H7 J1S 49 J1S H8 H8 H 0 1 N N N 14.673 5.868 14.605 14.673 5.868 14.605 H8 J1S 50 J1S H9 H9 H 0 1 N N N 9.312 6.569 13.165 9.312 6.569 13.165 H9 J1S 51 J1S H10 H10 H 0 1 N N N 14.014 2.629 15.291 14.014 2.629 15.291 H10 J1S 52 J1S H11 H11 H 0 1 N N N 14.342 -1.240 16.504 14.342 -1.240 16.504 H11 J1S 53 J1S H12 H12 H 0 1 N N N 14.732 -0.112 15.161 14.733 -0.112 15.161 H12 J1S 54 J1S H13 H13 H 0 1 N N N 14.679 0.490 16.853 14.679 0.490 16.853 H13 J1S 55 J1S H14 H14 H 0 1 N N N 12.712 -2.415 16.942 12.712 -2.415 16.942 H14 J1S 56 J1S H15 H15 H 0 1 N N N 11.027 -2.272 17.547 11.027 -2.272 17.547 H15 J1S 57 J1S H16 H16 H 0 1 N N N 11.333 -2.795 15.856 11.333 -2.795 15.856 H16 J1S 58 J1S H17 H17 H 0 1 N N N 9.629 -1.652 14.690 9.629 -1.652 14.690 H17 J1S 59 J1S H18 H18 H 0 1 N N N 9.244 -0.057 13.960 9.244 -0.056 13.960 H18 J1S 60 J1S H19 H19 H 0 1 N N N 10.902 -0.734 13.816 10.901 -0.734 13.816 H19 J1S 61 J1S H20 H20 H 0 1 N N N 9.987 -0.099 18.436 9.987 -0.099 18.436 H20 J1S 62 J1S H21 H21 H 0 1 N N N 10.088 1.595 17.848 10.088 1.595 17.848 H21 J1S 63 J1S H22 H22 H 0 1 N N N 8.524 0.943 18.442 8.524 0.943 18.442 H22 J1S 64 J1S H23 H23 H 0 1 N N N 9.098 -2.355 17.482 9.098 -2.355 17.482 H23 J1S 65 J1S H24 H24 H 0 1 N N N 7.544 -2.025 18.320 7.544 -2.025 18.320 H24 J1S 66 J1S H25 H25 H 0 1 N N N 7.546 -2.842 16.720 7.546 -2.842 16.720 H25 J1S 67 J1S H26 H26 H 0 1 N N N 5.375 -1.648 17.002 5.375 -1.648 17.002 H26 J1S 68 J1S H27 H27 H 0 1 N N N 4.753 0.030 17.149 4.753 0.030 17.149 H27 J1S 69 J1S H28 H28 H 0 1 N N N 4.848 -0.755 15.536 4.848 -0.754 15.536 H28 J1S 70 J1S H29 H29 H 0 1 N N N 5.163 2.095 15.281 5.163 2.095 15.281 H29 J1S 71 J1S H30 H30 H 0 1 N N N 4.032 3.769 14.668 4.032 3.769 14.668 H30 J1S 72 J1S H31 H31 H 0 1 N N N 4.179 5.554 14.808 4.179 5.554 14.809 H31 J1S 73 J1S H32 H32 H 0 1 N N N 4.151 4.779 13.188 4.151 4.779 13.188 H32 J1S 74 J1S H33 H33 H 0 1 N N N 7.271 7.550 13.407 7.271 7.549 13.407 H33 J1S 75 J1S H34 H34 H 0 1 N N N 5.536 7.092 13.490 5.536 7.092 13.490 H34 J1S 76 J1S H35 H35 H 0 1 N N N 5.789 5.772 11.392 5.789 5.772 11.392 H35 J1S 77 J1S H36 H36 H 0 1 N N N 7.519 6.248 11.306 7.519 6.248 11.306 H36 J1S 78 J1S H37 H37 H 0 1 N N N 4.850 8.865 10.099 4.850 8.865 10.099 H37 J1S 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 J1S O1C CGD DOUB N N 1 J1S O2C CGD SING N N 2 J1S CGD CBD SING N N 3 J1S CBD CAC SING N N 4 J1S CAB C3B SING N N 5 J1S CAB CBB SING N N 6 J1S CAC C2C SING N N 7 J1S O2B CGB DOUB N N 8 J1S C3B C4B SING Y N 9 J1S C3B C2B DOUB Y N 10 J1S CHB C4B DOUB N N 11 J1S CHB C1C SING N N 12 J1S C2C C1C SING N N 13 J1S C2C C3C DOUB N N 14 J1S C4B NB SING Y N 15 J1S CMB C2B SING N N 16 J1S C1C NC DOUB N N 17 J1S C2B C1B SING Y N 18 J1S CBB CGB SING N N 19 J1S CGB O1B SING N N 20 J1S CMC C3C SING N N 21 J1S C3C C4C SING N N 22 J1S NB C1B SING Y N 23 J1S NB CO SING N N 24 J1S CAA C1A SING N N 25 J1S C1B CHA DOUB N N 26 J1S NC C4C SING N N 27 J1S NC CO SING N N 28 J1S C4C CHC DOUB N N 29 J1S CO NA SING N N 30 J1S CO ND SING N N 31 J1S CHA C4A SING N N 32 J1S CHC C1D SING N N 33 J1S NA C4A DOUB N N 34 J1S NA C1A SING N N 35 J1S C4A C3A SING N N 36 J1S ND C1D DOUB N N 37 J1S ND C4D SING N N 38 J1S C1D C2D SING N N 39 J1S C1A C2A SING N N 40 J1S C1A C4D SING N N 41 J1S C3A C6A SING N N 42 J1S C3A C2A DOUB N N 43 J1S C2A C5A SING N N 44 J1S C2D C5D SING N N 45 J1S C2D C3D DOUB N N 46 J1S C4D C3D SING N N 47 J1S C4D CAD SING N N 48 J1S C3D C6D SING N N 49 J1S O1B H1 SING N N 50 J1S CBB H2 SING N N 51 J1S CBB H3 SING N N 52 J1S CAB H4 SING N N 53 J1S CAB H5 SING N N 54 J1S CMB H6 SING N N 55 J1S CMB H7 SING N N 56 J1S CMB H8 SING N N 57 J1S CHB H9 SING N N 58 J1S CHA H10 SING N N 59 J1S C6A H11 SING N N 60 J1S C6A H12 SING N N 61 J1S C6A H13 SING N N 62 J1S C5A H14 SING N N 63 J1S C5A H15 SING N N 64 J1S C5A H16 SING N N 65 J1S CAA H17 SING N N 66 J1S CAA H18 SING N N 67 J1S CAA H19 SING N N 68 J1S CAD H20 SING N N 69 J1S CAD H21 SING N N 70 J1S CAD H22 SING N N 71 J1S C6D H23 SING N N 72 J1S C6D H24 SING N N 73 J1S C6D H25 SING N N 74 J1S C5D H26 SING N N 75 J1S C5D H27 SING N N 76 J1S C5D H28 SING N N 77 J1S CHC H29 SING N N 78 J1S CMC H30 SING N N 79 J1S CMC H31 SING N N 80 J1S CMC H32 SING N N 81 J1S CAC H33 SING N N 82 J1S CAC H34 SING N N 83 J1S CBD H35 SING N N 84 J1S CBD H36 SING N N 85 J1S 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 J1S 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-;/m0./s1" J1S InChIKey InChI 1.03 DBXMOQHUTDEXAY-MLGYITDRSA-M J1S 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" J1S 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" J1S 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" J1S 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 J1S "Create component" 2014-06-19 PDBJ J1S "Modify name" 2014-11-10 PDBJ J1S "Initial release" 2014-12-03 RCSB #