data_OL4 # _chem_comp.id OL4 _chem_comp.name "N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H36 Co4 N6 O12 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-21 _chem_comp.pdbx_modified_date 2018-02-23 _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 916.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OL4 _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 6AUO _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 OL4 O04 O1 O 0 1 N N N -14.520 0.563 -8.135 -14.520 0.563 -8.135 O04 OL4 1 OL4 C13 C1 C 0 1 N N N -13.301 0.476 -8.438 -13.301 0.476 -8.438 C13 OL4 2 OL4 N03 N1 N 0 1 N N N -12.402 0.582 -7.479 -12.402 0.582 -7.479 N03 OL4 3 OL4 C11 C2 C 0 1 N N R -11.074 0.541 -8.120 -11.074 0.541 -8.120 C11 OL4 4 OL4 C10 C3 C 0 1 N N N -10.271 -0.655 -7.583 -10.271 -0.655 -7.583 C10 OL4 5 OL4 S01 S1 S 0 1 N N N -10.884 -2.058 -8.561 -10.884 -2.058 -8.561 S01 OL4 6 OL4 N02 N2 N 0 1 N N N -12.848 0.228 -9.659 -12.848 0.228 -9.659 N02 OL4 7 OL4 C12 C4 C 0 1 N N S -11.402 0.286 -9.640 -11.402 0.286 -9.640 C12 OL4 8 OL4 C09 C5 C 0 1 N N S -10.782 -1.021 -10.023 -10.782 -1.021 -10.023 C09 OL4 9 OL4 C08 C6 C 0 1 N N N -11.318 -1.711 -11.249 -11.318 -1.711 -11.249 C08 OL4 10 OL4 C07 C7 C 0 1 N N N -10.533 -2.854 -11.894 -10.533 -2.854 -11.894 C07 OL4 11 OL4 C06 C8 C 0 1 N N N -11.220 -3.450 -13.160 -11.220 -3.450 -13.160 C06 OL4 12 OL4 C05 C9 C 0 1 N N N -10.390 -4.618 -13.672 -10.390 -4.618 -13.672 C05 OL4 13 OL4 C01 C10 C 0 1 N N N -9.120 -4.063 -14.276 -9.120 -4.063 -14.276 C01 OL4 14 OL4 O01 O2 O 0 1 N N N -9.075 -2.966 -14.917 -9.075 -2.966 -14.917 O01 OL4 15 OL4 N01 N3 N 0 1 N N N -8.078 -4.773 -14.075 -8.078 -4.773 -14.075 N01 OL4 16 OL4 C02 C11 C 0 1 N N N -6.811 -4.322 -14.566 -6.811 -4.322 -14.566 C02 OL4 17 OL4 C37 C12 C 0 1 N N N -6.608 -4.932 -15.921 -6.608 -4.932 -15.921 C37 OL4 18 OL4 C04 C13 C 0 1 N N N -5.500 -4.199 -16.662 -5.500 -4.199 -16.662 C04 OL4 19 OL4 O14 O3 O 0 1 N N N -5.382 -4.501 -17.923 -5.382 -4.501 -17.923 O14 OL4 20 OL4 O03 O4 O 0 1 N N N -4.733 -3.285 -16.059 -4.733 -3.285 -16.059 O03 OL4 21 OL4 CO4 CO1 CO 0 0 N N N -3.217 -2.246 -16.945 -3.217 -2.246 -16.945 CO4 OL4 22 OL4 O05 O5 O 0 1 N N N -2.373 -3.802 -17.789 -2.373 -3.802 -17.789 O05 OL4 23 OL4 O07 O6 O 0 1 N N N -1.701 -1.272 -17.953 -1.701 -1.272 -17.953 O07 OL4 24 OL4 CO1 CO2 CO 0 0 N N N -1.087 -2.857 -18.856 -1.087 -2.857 -18.856 CO1 OL4 25 OL4 N04 N4 N 0 1 Y N N 0.818 -3.405 -17.129 0.818 -3.405 -17.129 N04 OL4 26 OL4 C22 C14 C 0 1 Y N N 1.523 -2.571 -16.328 1.523 -2.571 -16.328 C22 OL4 27 OL4 C21 C15 C 0 1 Y N N 2.504 -3.160 -15.510 2.504 -3.160 -15.510 C21 OL4 28 OL4 C20 C16 C 0 1 Y N N 2.713 -4.560 -15.566 2.713 -4.560 -15.566 C20 OL4 29 OL4 C19 C17 C 0 1 Y N N 2.001 -5.288 -16.373 2.001 -5.288 -16.373 C19 OL4 30 OL4 C18 C18 C 0 1 Y N N 1.083 -4.747 -17.137 1.083 -4.747 -17.137 C18 OL4 31 OL4 O12 O7 O 0 1 N N N -4.376 -1.875 -18.410 -4.376 -1.875 -18.410 O12 OL4 32 OL4 CO3 CO3 CO 0 0 N N N -2.923 -0.830 -19.388 -2.923 -0.830 -19.388 CO3 OL4 33 OL4 N06 N5 N 0 1 Y N N -4.087 -0.440 -20.672 -4.087 -0.440 -20.672 N06 OL4 34 OL4 C34 C19 C 0 1 Y N N -3.904 -0.973 -21.918 -3.904 -0.973 -21.918 C34 OL4 35 OL4 C35 C20 C 0 1 Y N N -4.754 -0.699 -22.862 -4.754 -0.699 -22.862 C35 OL4 36 OL4 C30 C21 C 0 1 Y N N -5.792 0.072 -22.632 -5.792 0.072 -22.632 C30 OL4 37 OL4 C29 C22 C 0 1 Y N N -6.034 0.647 -21.358 -6.034 0.647 -21.358 C29 OL4 38 OL4 C28 C23 C 0 1 Y N N -5.127 0.373 -20.329 -5.127 0.373 -20.329 C28 OL4 39 OL4 O10 O8 O 0 1 N N N -0.024 -1.637 -20.312 -0.024 -1.637 -20.312 O10 OL4 40 OL4 O16 O9 O 0 1 N N N -3.366 1.004 -18.402 -3.366 1.004 -18.402 O16 OL4 41 OL4 O15 O10 O 0 1 N N N -4.114 -0.520 -16.100 -4.114 -0.520 -16.100 O15 OL4 42 OL4 O06 O11 O 0 1 N N N -2.476 -2.479 -20.173 -2.476 -2.479 -20.173 O06 OL4 43 OL4 CO2 CO4 CO 0 0 N N N -3.913 -3.539 -19.069 -3.913 -3.539 -19.069 CO2 OL4 44 OL4 O09 O12 O 0 1 N N N -3.442 -5.420 -19.879 -3.442 -5.420 -19.879 O09 OL4 45 OL4 N05 N6 N 0 1 Y N N -5.581 -3.339 -20.322 -5.581 -3.339 -20.322 N05 OL4 46 OL4 C32 C24 C 0 1 Y N N -6.619 -2.610 -19.868 -6.619 -2.610 -19.868 C32 OL4 47 OL4 C33 C25 C 0 1 Y N N -7.785 -2.453 -20.660 -7.785 -2.453 -20.660 C33 OL4 48 OL4 C26 C26 C 0 1 Y N N -7.878 -3.100 -21.908 -7.878 -3.100 -21.908 C26 OL4 49 OL4 C25 C27 C 0 1 Y N N -6.777 -3.876 -22.342 -6.777 -3.876 -22.342 C25 OL4 50 OL4 C24 C28 C 0 1 Y N N -5.632 -3.998 -21.513 -5.632 -3.998 -21.513 C24 OL4 51 OL4 H1 H1 H 0 1 N N N -12.586 0.673 -6.500 -12.586 0.673 -6.500 H1 OL4 52 OL4 H2 H2 H 0 1 N N N -10.521 1.483 -7.993 -10.521 1.483 -7.993 H2 OL4 53 OL4 H3 H3 H 0 1 N N N -9.193 -0.507 -7.742 -9.193 -0.507 -7.742 H3 OL4 54 OL4 H4 H4 H 0 1 N N N -10.466 -0.809 -6.511 -10.466 -0.809 -6.511 H4 OL4 55 OL4 H5 H5 H 0 1 N N N -13.412 0.033 -10.461 -13.413 0.033 -10.461 H5 OL4 56 OL4 H6 H6 H 0 1 N N N -11.013 1.110 -10.256 -11.013 1.110 -10.256 H6 OL4 57 OL4 H7 H7 H 0 1 N N N -9.706 -0.853 -10.175 -9.706 -0.853 -10.175 H7 OL4 58 OL4 H8 H8 H 0 1 N N N -12.304 -2.117 -10.978 -12.304 -2.117 -10.978 H8 OL4 59 OL4 H9 H9 H 0 1 N N N -11.440 -0.936 -12.020 -11.440 -0.936 -12.020 H9 OL4 60 OL4 H10 H10 H 0 1 N N N -9.542 -2.475 -12.183 -9.542 -2.475 -12.183 H10 OL4 61 OL4 H11 H11 H 0 1 N N N -10.416 -3.657 -11.152 -10.416 -3.657 -11.152 H11 OL4 62 OL4 H12 H12 H 0 1 N N N -12.230 -3.801 -12.901 -12.230 -3.801 -12.901 H12 OL4 63 OL4 H13 H13 H 0 1 N N N -11.289 -2.677 -13.940 -11.290 -2.677 -13.940 H13 OL4 64 OL4 H14 H14 H 0 1 N N N -10.143 -5.293 -12.839 -10.143 -5.293 -12.839 H14 OL4 65 OL4 H15 H15 H 0 1 N N N -10.956 -5.171 -14.436 -10.956 -5.171 -14.436 H15 OL4 66 OL4 H16 H16 H 0 1 N N N -8.146 -5.638 -13.578 -8.146 -5.638 -13.578 H16 OL4 67 OL4 H17 H17 H 0 1 N N N -6.808 -3.225 -14.644 -6.808 -3.225 -14.644 H17 OL4 68 OL4 H18 H18 H 0 1 N N N -6.009 -4.644 -13.886 -6.009 -4.644 -13.886 H18 OL4 69 OL4 H19 H19 H 0 1 N N N -6.331 -5.990 -15.806 -6.331 -5.990 -15.806 H19 OL4 70 OL4 H20 H20 H 0 1 N N N -7.542 -4.858 -16.497 -7.542 -4.858 -16.497 H20 OL4 71 OL4 H21 H21 H 0 1 N N N -4.785 -4.991 -16.394 -4.785 -4.991 -16.395 H21 OL4 72 OL4 H22 H22 H 0 1 N N N 1.341 -1.506 -16.318 1.341 -1.507 -16.318 H22 OL4 73 OL4 H23 H23 H 0 1 N N N 3.094 -2.549 -14.843 3.094 -2.549 -14.843 H23 OL4 74 OL4 H24 H24 H 0 1 N N N 3.462 -5.021 -14.940 3.462 -5.021 -14.939 H24 OL4 75 OL4 H25 H25 H 0 1 N N N 2.168 -6.354 -16.415 2.168 -6.354 -16.415 H25 OL4 76 OL4 H26 H26 H 0 1 N N N 0.515 -5.385 -17.798 0.515 -5.385 -17.798 H26 OL4 77 OL4 H27 H27 H 0 1 N N N -3.060 -1.617 -22.116 -3.060 -1.617 -22.116 H27 OL4 78 OL4 H28 H28 H 0 1 N N N -4.605 -1.111 -23.849 -4.605 -1.111 -23.849 H28 OL4 79 OL4 H29 H29 H 0 1 N N N -6.482 0.274 -23.437 -6.482 0.274 -23.437 H29 OL4 80 OL4 H30 H30 H 0 1 N N N -6.894 1.278 -21.187 -6.894 1.278 -21.188 H30 OL4 81 OL4 H31 H31 H 0 1 N N N -5.242 0.776 -19.334 -5.242 0.776 -19.334 H31 OL4 82 OL4 H36 H36 H 0 1 N N N -6.563 -2.143 -18.896 -6.563 -2.143 -18.896 H36 OL4 83 OL4 H37 H37 H 0 1 N N N -8.600 -1.839 -20.307 -8.600 -1.839 -20.307 H37 OL4 84 OL4 H38 H38 H 0 1 N N N -8.765 -3.006 -22.517 -8.765 -3.006 -22.517 H38 OL4 85 OL4 H39 H39 H 0 1 N N N -6.808 -4.373 -23.300 -6.808 -4.373 -23.300 H39 OL4 86 OL4 H40 H40 H 0 1 N N N -4.801 -4.613 -21.826 -4.801 -4.613 -21.826 H40 OL4 87 # 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 OL4 O04 C13 DOUB N N 1 OL4 C13 N03 SING N N 2 OL4 C13 N02 SING N N 3 OL4 N03 C11 SING N N 4 OL4 C11 C10 SING N N 5 OL4 C11 C12 SING N N 6 OL4 C10 S01 SING N N 7 OL4 S01 C09 SING N N 8 OL4 N02 C12 SING N N 9 OL4 C12 C09 SING N N 10 OL4 C09 C08 SING N N 11 OL4 C08 C07 SING N N 12 OL4 C07 C06 SING N N 13 OL4 C06 C05 SING N N 14 OL4 C05 C01 SING N N 15 OL4 C01 O01 DOUB N N 16 OL4 C01 N01 SING N N 17 OL4 N01 C02 SING N N 18 OL4 C02 C37 SING N N 19 OL4 C37 C04 SING N N 20 OL4 C04 O14 SING N N 21 OL4 C04 O03 SING N N 22 OL4 O14 CO2 SING N N 23 OL4 O03 CO4 SING N N 24 OL4 CO4 O05 SING N N 25 OL4 CO4 O07 SING N N 26 OL4 CO4 O12 SING N N 27 OL4 CO4 O15 SING N N 28 OL4 O05 CO1 SING N N 29 OL4 O05 CO2 SING N N 30 OL4 O07 CO1 SING N N 31 OL4 O07 CO3 SING N N 32 OL4 CO1 O10 SING N N 33 OL4 CO1 O06 SING N N 34 OL4 N04 C22 DOUB Y N 35 OL4 N04 C18 SING Y N 36 OL4 C22 C21 SING Y N 37 OL4 C21 C20 DOUB Y N 38 OL4 C20 C19 SING Y N 39 OL4 C19 C18 DOUB Y N 40 OL4 O12 CO3 SING N N 41 OL4 O12 CO2 SING N N 42 OL4 CO3 N06 SING N N 43 OL4 CO3 O16 SING N N 44 OL4 CO3 O06 SING N N 45 OL4 N06 C34 DOUB Y N 46 OL4 N06 C28 SING Y N 47 OL4 C34 C35 SING Y N 48 OL4 C35 C30 DOUB Y N 49 OL4 C30 C29 SING Y N 50 OL4 C29 C28 DOUB Y N 51 OL4 O06 CO2 SING N N 52 OL4 CO2 O09 SING N N 53 OL4 CO2 N05 SING N N 54 OL4 N05 C32 DOUB Y N 55 OL4 N05 C24 SING Y N 56 OL4 C32 C33 SING Y N 57 OL4 C33 C26 DOUB Y N 58 OL4 C26 C25 SING Y N 59 OL4 C25 C24 DOUB Y N 60 OL4 CO1 N04 SING N N 61 OL4 N03 H1 SING N N 62 OL4 C11 H2 SING N N 63 OL4 C10 H3 SING N N 64 OL4 C10 H4 SING N N 65 OL4 N02 H5 SING N N 66 OL4 C12 H6 SING N N 67 OL4 C09 H7 SING N N 68 OL4 C08 H8 SING N N 69 OL4 C08 H9 SING N N 70 OL4 C07 H10 SING N N 71 OL4 C07 H11 SING N N 72 OL4 C06 H12 SING N N 73 OL4 C06 H13 SING N N 74 OL4 C05 H14 SING N N 75 OL4 C05 H15 SING N N 76 OL4 N01 H16 SING N N 77 OL4 C02 H17 SING N N 78 OL4 C02 H18 SING N N 79 OL4 C37 H19 SING N N 80 OL4 C37 H20 SING N N 81 OL4 C04 H21 SING N N 82 OL4 C22 H22 SING N N 83 OL4 C21 H23 SING N N 84 OL4 C20 H24 SING N N 85 OL4 C19 H25 SING N N 86 OL4 C18 H26 SING N N 87 OL4 C34 H27 SING N N 88 OL4 C35 H28 SING N N 89 OL4 C30 H29 SING N N 90 OL4 C29 H30 SING N N 91 OL4 C28 H31 SING N N 92 OL4 C32 H36 SING N N 93 OL4 C33 H37 SING N N 94 OL4 C26 H38 SING N N 95 OL4 C25 H39 SING N N 96 OL4 C24 H40 SING N N 97 # 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 OL4 InChI InChI 1.03 ;InChI=1S/C13H21N3O4S.3C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12;3*1-2-4-6-5-3-1;;;;;;;;;;;;/h8-9,11-12H,1-7H2,(H,14,17)(H2,15,16,20);3*1-5H;;;;;4*1H2;;;;/q-2;;;;2*+1;2*+2;;;;;;;;/p-4/t8-,9-,12-;;;;;;;;;;;;;;;/m0.............../s1 ; OL4 InChIKey InChI 1.03 KOZIPRFAITWGFL-FSSUFVEMSA-J OL4 SMILES_CANONICAL CACTVS 3.385 "O.O.O.O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7" OL4 SMILES CACTVS 3.385 "O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7" OL4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCC3O[Co]45(O6[Co]7(O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9)[O])([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[O])NC(=O)N2" OL4 SMILES "OpenEye OEToolkits" 2.0.6 "C1C2C(C(S1)CCCCC(=O)NCCC3O[Co]45(O6[Co]7(O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9)[O])([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[O])NC(=O)N2" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OL4 "Create component" 2017-09-21 RCSB OL4 "Initial release" 2018-02-28 RCSB #