data_9CO # _chem_comp.id 9CO _chem_comp.name "[CoBr(appy)-Biot]Br" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H40 Co N8 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-21 _chem_comp.pdbx_modified_date 2019-03-08 _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 775.784 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CO _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 6FRY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 9CO C10 C1 C 0 1 N N N 19.554 24.902 -14.338 ? ? ? C10 9CO 1 9CO O2 O1 O 0 1 N N N 19.601 26.018 -15.001 ? ? ? O2 9CO 2 9CO C9 C2 C 0 1 N N N 18.294 24.362 -13.793 ? ? ? C9 9CO 3 9CO C8 C3 C 0 1 N N N 17.481 25.519 -13.108 ? ? ? C8 9CO 4 9CO C7 C4 C 0 1 N N N 18.258 26.113 -11.910 ? ? ? C7 9CO 5 9CO C6 C5 C 0 1 N N N 17.424 27.245 -11.345 ? ? ? C6 9CO 6 9CO C4 C6 C 0 1 N N S 17.969 27.896 -10.040 ? ? ? C4 9CO 7 9CO S1 S1 S 0 1 N N N 17.873 26.832 -8.584 ? ? ? S1 9CO 8 9CO C5 C7 C 0 1 N N N 18.476 28.200 -7.529 ? ? ? C5 9CO 9 9CO C2 C8 C 0 1 N N R 17.697 29.408 -8.074 ? ? ? C2 9CO 10 9CO N1 N1 N 0 1 N N N 16.348 29.608 -7.427 ? ? ? N1 9CO 11 9CO C1 C9 C 0 1 N N N 15.441 29.422 -8.389 ? ? ? C1 9CO 12 9CO O1 O2 O 0 1 N N N 14.158 29.431 -8.138 ? ? ? O1 9CO 13 9CO N2 N2 N 0 1 N N N 15.915 29.219 -9.676 ? ? ? N2 9CO 14 9CO C3 C10 C 0 1 N N S 17.370 29.261 -9.613 ? ? ? C3 9CO 15 9CO N3 N3 N 0 1 N N N 20.649 24.104 -14.098 ? ? ? N3 9CO 16 9CO C11 C11 C 0 1 N N N 22.002 24.679 -14.443 ? ? ? C11 9CO 17 9CO C12 C12 C 0 1 N N N 22.299 24.031 -15.745 ? ? ? C12 9CO 18 9CO C13 C13 C 0 1 N N N 23.363 24.916 -16.425 ? ? ? C13 9CO 19 9CO CO1 CO1 CO 0 0 N N N 28.321 24.432 -18.257 ? ? ? CO1 9CO 20 9CO C14 C14 C 0 1 Y N N 27.158 21.452 -17.661 ? ? ? C14 9CO 21 9CO C15 C15 C 0 1 Y N N 26.297 20.532 -17.158 ? ? ? C15 9CO 22 9CO C16 C16 C 0 1 Y N N 25.235 20.965 -16.470 ? ? ? C16 9CO 23 9CO C17 C17 C 0 1 Y N N 25.104 22.301 -16.305 ? ? ? C17 9CO 24 9CO C18 C18 C 0 1 Y N N 25.930 23.318 -16.773 ? ? ? C18 9CO 25 9CO C19 C19 C 0 1 N N S 25.701 24.742 -16.510 ? ? ? C19 9CO 26 9CO C20 C20 C 0 1 Y N N 25.695 25.657 -17.657 ? ? ? C20 9CO 27 9CO C21 C21 C 0 1 Y N N 24.747 26.584 -17.788 ? ? ? C21 9CO 28 9CO C22 C22 C 0 1 Y N N 24.814 27.495 -18.758 ? ? ? C22 9CO 29 9CO C23 C23 C 0 1 Y N N 25.840 27.554 -19.589 ? ? ? C23 9CO 30 9CO C24 C24 C 0 1 Y N N 26.828 26.710 -19.429 ? ? ? C24 9CO 31 9CO C25 C25 C 0 1 Y N N 27.940 26.740 -20.151 ? ? ? C25 9CO 32 9CO C26 C26 C 0 1 Y N N 28.154 27.652 -21.119 ? ? ? C26 9CO 33 9CO C27 C27 C 0 1 Y N N 29.277 27.745 -21.826 ? ? ? C27 9CO 34 9CO C28 C28 C 0 1 Y N N 30.268 26.908 -21.598 ? ? ? C28 9CO 35 9CO C29 C29 C 0 1 Y N N 30.072 25.989 -20.655 ? ? ? C29 9CO 36 9CO C30 C30 C 0 1 Y N N 26.742 25.130 -15.516 ? ? ? C30 9CO 37 9CO C31 C31 C 0 1 Y N N 26.594 25.484 -14.201 ? ? ? C31 9CO 38 9CO C32 C32 C 0 1 Y N N 27.716 25.733 -13.454 ? ? ? C32 9CO 39 9CO C33 C33 C 0 1 Y N N 28.937 25.562 -13.975 ? ? ? C33 9CO 40 9CO C34 C34 C 0 1 Y N N 29.126 25.212 -15.283 ? ? ? C34 9CO 41 9CO C35 C35 C 0 1 Y N N 30.351 24.859 -16.055 ? ? ? C35 9CO 42 9CO C36 C36 C 0 1 Y N N 31.544 24.654 -15.557 ? ? ? C36 9CO 43 9CO C37 C37 C 0 1 Y N N 32.613 24.238 -16.267 ? ? ? C37 9CO 44 9CO C38 C38 C 0 1 Y N N 32.524 23.868 -17.525 ? ? ? C38 9CO 45 9CO C39 C39 C 0 1 Y N N 31.329 23.944 -18.038 ? ? ? C39 9CO 46 9CO N4 N4 N 0 1 Y N N 26.979 22.799 -17.466 ? ? ? N4 9CO 47 9CO N5 N5 N 0 1 Y N N 28.018 25.015 -15.958 ? ? ? N5 9CO 48 9CO N6 N6 N 0 1 Y N N 30.308 24.370 -17.295 ? ? ? N6 9CO 49 9CO N7 N7 N 0 1 Y N N 28.933 25.893 -19.952 ? ? ? N7 9CO 50 9CO N8 N8 N 0 1 Y N N 26.708 25.808 -18.492 ? ? ? N8 9CO 51 9CO O3 O3 O 0 1 N N N 24.557 24.966 -15.606 ? ? ? O3 9CO 52 9CO O4 O4 O 0 1 N N N 28.422 23.124 -20.392 ? ? ? O4 9CO 53 9CO H1 H1 H 0 1 N N N 17.698 23.928 -14.609 ? ? ? H1 9CO 54 9CO H2 H2 H 0 1 N N N 18.520 23.583 -13.050 ? ? ? H2 9CO 55 9CO H3 H3 H 0 1 N N N 17.296 26.314 -13.846 ? ? ? H3 9CO 56 9CO H4 H4 H 0 1 N N N 16.520 25.120 -12.751 ? ? ? H4 9CO 57 9CO H5 H5 H 0 1 N N N 18.413 25.341 -11.142 ? ? ? H5 9CO 58 9CO H6 H6 H 0 1 N N N 19.233 26.496 -12.247 ? ? ? H6 9CO 59 9CO H7 H7 H 0 1 N N N 17.356 28.031 -12.112 ? ? ? H7 9CO 60 9CO H8 H8 H 0 1 N N N 16.419 26.852 -11.133 ? ? ? H8 9CO 61 9CO H9 H9 H 0 1 N N N 19.047 28.055 -10.191 ? ? ? H9 9CO 62 9CO H10 H10 H 0 1 N N N 18.240 28.019 -6.470 ? ? ? H10 9CO 63 9CO H11 H11 H 0 1 N N N 19.561 28.342 -7.643 ? ? ? H11 9CO 64 9CO H12 H12 H 0 1 N N N 18.304 30.315 -7.934 ? ? ? H12 9CO 65 9CO H13 H13 H 0 1 N N N 16.169 29.834 -6.470 ? ? ? H13 9CO 66 9CO H14 H14 H 0 1 N N N 15.361 29.071 -10.495 ? ? ? H14 9CO 67 9CO H15 H15 H 0 1 N N N 17.802 30.091 -10.191 ? ? ? H15 9CO 68 9CO H16 H16 H 0 1 N N N 20.553 23.186 -13.713 ? ? ? H16 9CO 69 9CO H17 H17 H 0 1 N N N 22.753 24.412 -13.685 ? ? ? H17 9CO 70 9CO H18 H18 H 0 1 N N N 21.956 25.773 -14.544 ? ? ? H18 9CO 71 9CO H19 H19 H 0 1 N N N 21.391 23.981 -16.364 ? ? ? H19 9CO 72 9CO H20 H20 H 0 1 N N N 22.691 23.015 -15.586 ? ? ? H20 9CO 73 9CO H21 H21 H 0 1 N N N 23.613 24.495 -17.410 ? ? ? H21 9CO 74 9CO H22 H22 H 0 1 N N N 22.965 25.933 -16.552 ? ? ? H22 9CO 75 9CO H23 H23 H 0 1 N N N 28.010 21.114 -18.232 ? ? ? H23 9CO 76 9CO H24 H24 H 0 1 N N N 26.465 19.476 -17.309 ? ? ? H24 9CO 77 9CO H25 H25 H 0 1 N N N 24.511 20.275 -16.062 ? ? ? H25 9CO 78 9CO H26 H26 H 0 1 N N N 24.244 22.621 -15.734 ? ? ? H26 9CO 79 9CO H27 H27 H 0 1 N N N 23.915 26.597 -17.100 ? ? ? H27 9CO 80 9CO H28 H28 H 0 1 N N N 24.008 28.205 -18.868 ? ? ? H28 9CO 81 9CO H29 H29 H 0 1 N N N 25.863 28.284 -20.384 ? ? ? H29 9CO 82 9CO H30 H30 H 0 1 N N N 27.362 28.354 -21.335 ? ? ? H30 9CO 83 9CO H31 H31 H 0 1 N N N 29.376 28.506 -22.586 ? ? ? H31 9CO 84 9CO H32 H32 H 0 1 N N N 31.195 26.964 -22.149 ? ? ? H32 9CO 85 9CO H33 H33 H 0 1 N N N 30.867 25.288 -20.446 ? ? ? H33 9CO 86 9CO H34 H34 H 0 1 N N N 25.611 25.565 -13.761 ? ? ? H34 9CO 87 9CO H35 H35 H 0 1 N N N 27.614 26.071 -12.433 ? ? ? H35 9CO 88 9CO H36 H36 H 0 1 N N N 29.800 25.705 -13.342 ? ? ? H36 9CO 89 9CO H37 H37 H 0 1 N N N 31.683 24.831 -14.501 ? ? ? H37 9CO 90 9CO H38 H38 H 0 1 N N N 33.578 24.208 -15.783 ? ? ? H38 9CO 91 9CO H39 H39 H 0 1 N N N 33.378 23.526 -18.091 ? ? ? H39 9CO 92 9CO H40 H40 H 0 1 N N N 31.165 23.661 -19.067 ? ? ? H40 9CO 93 # # 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 9CO C27 C28 DOUB Y N 1 9CO C27 C26 SING Y N 2 9CO C28 C29 SING Y N 3 9CO C26 C25 DOUB Y N 4 9CO C29 N7 DOUB Y N 5 9CO C25 N7 SING Y N 6 9CO C25 C24 SING N N 7 9CO N7 CO1 SING N N 8 9CO C23 C24 DOUB Y N 9 9CO C23 C22 SING Y N 10 9CO C24 N8 SING Y N 11 9CO C22 C21 DOUB Y N 12 9CO N8 CO1 SING N N 13 9CO N8 C20 DOUB Y N 14 9CO CO1 N4 SING N N 15 9CO CO1 N6 SING N N 16 9CO CO1 N5 SING N N 17 9CO C39 C38 DOUB Y N 18 9CO C39 N6 SING Y N 19 9CO C21 C20 SING Y N 20 9CO C14 N4 DOUB Y N 21 9CO C14 C15 SING Y N 22 9CO C20 C19 SING N N 23 9CO C38 C37 SING Y N 24 9CO N4 C18 SING Y N 25 9CO N6 C35 DOUB Y N 26 9CO C15 C16 DOUB Y N 27 9CO C18 C19 SING N N 28 9CO C18 C17 DOUB Y N 29 9CO C19 O3 SING N N 30 9CO C19 C30 SING N N 31 9CO C16 C17 SING Y N 32 9CO C13 C12 SING N N 33 9CO C13 O3 SING N N 34 9CO C37 C36 DOUB Y N 35 9CO C35 C36 SING Y N 36 9CO C35 C34 SING N N 37 9CO N5 C30 DOUB Y N 38 9CO N5 C34 SING Y N 39 9CO C12 C11 SING N N 40 9CO C30 C31 SING Y N 41 9CO C34 C33 DOUB Y N 42 9CO O2 C10 DOUB N N 43 9CO C11 N3 SING N N 44 9CO C10 N3 SING N N 45 9CO C10 C9 SING N N 46 9CO C31 C32 DOUB Y N 47 9CO C33 C32 SING Y N 48 9CO C9 C8 SING N N 49 9CO C8 C7 SING N N 50 9CO C7 C6 SING N N 51 9CO C6 C4 SING N N 52 9CO C4 C3 SING N N 53 9CO C4 S1 SING N N 54 9CO N2 C3 SING N N 55 9CO N2 C1 SING N N 56 9CO C3 C2 SING N N 57 9CO S1 C5 SING N N 58 9CO C1 O1 DOUB N N 59 9CO C1 N1 SING N N 60 9CO C2 C5 SING N N 61 9CO C2 N1 SING N N 62 9CO CO1 O4 SING N N 63 9CO C9 H1 SING N N 64 9CO C9 H2 SING N N 65 9CO C8 H3 SING N N 66 9CO C8 H4 SING N N 67 9CO C7 H5 SING N N 68 9CO C7 H6 SING N N 69 9CO C6 H7 SING N N 70 9CO C6 H8 SING N N 71 9CO C4 H9 SING N N 72 9CO C5 H10 SING N N 73 9CO C5 H11 SING N N 74 9CO C2 H12 SING N N 75 9CO N1 H13 SING N N 76 9CO N2 H14 SING N N 77 9CO C3 H15 SING N N 78 9CO N3 H16 SING N N 79 9CO C11 H17 SING N N 80 9CO C11 H18 SING N N 81 9CO C12 H19 SING N N 82 9CO C12 H20 SING N N 83 9CO C13 H21 SING N N 84 9CO C13 H22 SING N N 85 9CO C14 H23 SING N N 86 9CO C15 H24 SING N N 87 9CO C16 H25 SING N N 88 9CO C17 H26 SING N N 89 9CO C21 H27 SING N N 90 9CO C22 H28 SING N N 91 9CO C23 H29 SING N N 92 9CO C26 H30 SING N N 93 9CO C27 H31 SING N N 94 9CO C28 H32 SING N N 95 9CO C29 H33 SING N N 96 9CO C31 H34 SING N N 97 9CO C32 H35 SING N N 98 9CO C33 H36 SING N N 99 9CO C36 H37 SING N N 100 9CO C37 H38 SING N N 101 9CO C38 H39 SING N N 102 9CO C39 H40 SING N N 103 # # 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 9CO InChI InChI 1.03 "InChI=1S/C39H40N8O3S.Co.H2O/c48-36(20-2-1-16-32-37-31(26-51-32)46-38(49)47-37)43-24-11-25-50-39(33-17-5-8-23-42-33,34-18-9-14-29(44-34)27-12-3-6-21-40-27)35-19-10-15-30(45-35)28-13-4-7-22-41-28;;/h3-10,12-15,17-19,21-23,31-32,37H,1-2,11,16,20,24-26H2,(H,43,48)(H2,46,47,49);;1H2/q;+1;/p-1/t31-,32-,37-;;/m0../s1" 9CO InChIKey InChI 1.03 NCFCRPQXVBNPES-LKZHLUJJSA-M 9CO SMILES_CANONICAL CACTVS 3.385 "O.[Co].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCO[C@@](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7" 9CO SMILES CACTVS 3.385 "O.[Co].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCO[C](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7" 9CO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCO[C@]34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[O])C=CC=C7)NC(=O)N2" 9CO SMILES "OpenEye OEToolkits" 2.0.6 "C1C2C(C(S1)CCCCC(=O)NCCCOC34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[O])C=CC=C7)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 9CO "Create component" 2018-02-21 EBI 9CO "Initial release" 2019-03-13 RCSB ##