data_OG5 # _chem_comp.id OG5 _chem_comp.name "(3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H35 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-03 _chem_comp.pdbx_modified_date 2020-03-06 _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 565.684 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OG5 _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 6Y81 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OG5 N1 N1 N 0 1 N N N 14.556 32.431 110.249 -1.208 1.863 0.697 N1 OG5 1 OG5 N2 N2 N 0 1 N N N 16.401 30.432 111.489 -3.565 2.115 2.215 N2 OG5 2 OG5 C3 C1 C 0 1 Y N N 13.484 29.037 112.155 5.038 4.571 0.125 C3 OG5 3 OG5 O3 O1 O 0 1 N N N 6.409 29.381 115.256 1.602 -5.113 2.019 O3 OG5 4 OG5 N4 N3 N 0 1 N N N 5.149 29.560 113.325 0.204 -4.500 0.342 N4 OG5 5 OG5 C5 C2 C 0 1 Y N N 12.361 30.538 113.624 5.425 3.342 2.143 C5 OG5 6 OG5 C6 C3 C 0 1 Y N N 11.875 31.243 112.537 4.376 2.499 1.831 C6 OG5 7 OG5 C7 C4 C 0 1 N N N 12.721 31.651 108.883 1.196 2.444 0.674 C7 OG5 8 OG5 C8 C5 C 0 1 N N N 14.211 31.765 109.149 0.060 1.480 0.450 C8 OG5 9 OG5 C9 C6 C 0 1 N N N 15.936 32.732 110.584 -2.312 0.925 0.479 C9 OG5 10 OG5 C10 C7 C 0 1 N N N 16.610 31.882 111.670 -3.636 1.603 0.840 C10 OG5 11 OG5 C11 C8 C 0 1 N N N 18.129 32.192 111.636 -3.893 2.764 -0.123 C11 OG5 12 OG5 C12 C9 C 0 1 N N N 18.358 33.689 111.877 -3.967 2.231 -1.556 C12 OG5 13 OG5 C13 C10 C 0 1 N N N 17.816 34.083 113.249 -5.106 1.216 -1.664 C13 OG5 14 OG5 C14 C11 C 0 1 N N N 18.545 33.287 114.330 -6.430 1.894 -1.304 C14 OG5 15 OG5 C15 C12 C 0 1 N N N 18.314 31.795 114.100 -6.356 2.426 0.129 C15 OG5 16 OG5 C16 C13 C 0 1 N N N 18.858 31.402 112.730 -5.217 3.442 0.237 C16 OG5 17 OG5 C17 C14 C 0 1 N N N 16.817 31.494 114.161 -6.098 1.266 1.092 C17 OG5 18 OG5 C18 C15 C 0 1 N N N 16.079 32.284 113.072 -4.775 0.588 0.731 C18 OG5 19 OG5 C19 C16 C 0 1 N N N 16.320 33.780 113.313 -4.849 0.055 -0.701 C19 OG5 20 OG5 C20 C17 C 0 1 Y N N 7.993 31.284 110.859 2.389 -1.284 -1.021 C20 OG5 21 OG5 C21 C18 C 0 1 Y N N 7.732 31.746 112.136 1.339 -1.821 -1.739 C21 OG5 22 OG5 C22 C19 C 0 1 Y N N 6.177 30.102 112.475 0.952 -3.409 -0.111 C22 OG5 23 OG5 C23 C20 C 0 1 N N N 5.354 29.225 114.664 0.588 -5.265 1.371 C23 OG5 24 OG5 C24 C21 C 0 1 N N N 4.063 28.672 115.202 -0.442 -6.350 1.597 C24 OG5 25 OG5 C25 C22 C 0 1 N N N 3.079 28.728 114.045 -1.500 -6.076 0.509 C25 OG5 26 OG5 C26 C23 C 0 1 N N N 3.848 29.308 112.890 -0.959 -4.862 -0.214 C26 OG5 27 OG5 C27 C24 C 0 1 Y N N 6.400 29.546 111.218 1.996 -2.922 0.664 C27 OG5 28 OG5 C28 C25 C 0 1 Y N N 7.330 30.159 110.402 2.729 -1.841 0.204 C28 OG5 29 OG5 N N4 N 0 1 N N N 10.393 31.243 109.571 2.546 1.462 -1.113 N OG5 30 OG5 C C26 C 0 1 N N R 11.721 31.670 110.057 2.520 1.764 0.320 C OG5 31 OG5 O O2 O 0 1 N N N 8.452 32.286 108.516 4.570 0.052 -1.032 O OG5 32 OG5 C1 C27 C 0 1 Y N N 12.193 30.854 111.243 3.664 2.684 0.660 C1 OG5 33 OG5 C2 C28 C 0 1 Y N N 12.990 29.731 111.065 3.992 3.723 -0.190 C2 OG5 34 OG5 C4 C29 C 0 1 Y N N 13.172 29.442 113.434 5.756 4.379 1.291 C4 OG5 35 OG5 N3 N5 N 0 1 Y N N 6.834 31.169 112.945 0.658 -2.851 -1.275 N3 OG5 36 OG5 O1 O3 O 0 1 N N N 9.523 33.338 110.480 3.117 0.066 -3.066 O1 OG5 37 OG5 O2 O4 O 0 1 N N N 15.036 31.262 108.392 0.287 0.359 0.046 O2 OG5 38 OG5 O4 O5 O 0 1 N N N 3.443 29.547 111.764 -1.490 -4.310 -1.154 O4 OG5 39 OG5 S S1 S 0 1 N N N 9.086 32.162 109.794 3.294 0.088 -1.657 S OG5 40 OG5 H1 H1 H 0 1 N N N 13.834 32.737 110.870 -1.389 2.758 1.024 H1 OG5 41 OG5 H2 H2 H 0 1 N N N 16.862 29.934 112.224 -2.819 2.788 2.312 H2 OG5 42 OG5 H3 H3 H 0 1 N N N 15.422 30.231 111.513 -4.448 2.510 2.500 H3 OG5 43 OG5 H5 H5 H 0 1 N N N 14.116 28.175 112.003 5.296 5.380 -0.542 H5 OG5 44 OG5 H6 H6 H 0 1 N N N 12.103 30.849 114.626 5.986 3.192 3.054 H6 OG5 45 OG5 H7 H7 H 0 1 N N N 11.243 32.104 112.697 4.117 1.689 2.498 H7 OG5 46 OG5 H8 H8 H 0 1 N N N 12.452 32.489 108.224 1.058 3.322 0.043 H8 OG5 47 OG5 H9 H9 H 0 1 N N N 12.566 30.701 108.350 1.213 2.748 1.721 H9 OG5 48 OG5 H10 H10 H 0 1 N N N 16.529 32.620 109.664 -2.332 0.625 -0.569 H10 OG5 49 OG5 H11 H11 H 0 1 N N N 15.972 33.780 110.918 -2.172 0.046 1.107 H11 OG5 50 OG5 H12 H12 H 0 1 N N N 18.534 31.913 110.652 -3.082 3.487 -0.046 H12 OG5 51 OG5 H13 H13 H 0 1 N N N 19.436 33.905 111.835 -4.151 3.058 -2.242 H13 OG5 52 OG5 H14 H14 H 0 1 N N N 17.838 34.267 111.099 -3.024 1.748 -1.813 H14 OG5 53 OG5 H15 H15 H 0 1 N N N 17.979 35.158 113.413 -5.159 0.836 -2.685 H15 OG5 54 OG5 H16 H16 H 0 1 N N N 19.622 33.504 114.282 -6.613 2.720 -1.990 H16 OG5 55 OG5 H17 H17 H 0 1 N N N 18.157 33.571 115.320 -7.241 1.170 -1.381 H17 OG5 56 OG5 H18 H18 H 0 1 N N N 18.835 31.220 114.880 -7.299 2.909 0.386 H18 OG5 57 OG5 H19 H19 H 0 1 N N N 18.700 30.325 112.570 -5.164 3.821 1.258 H19 OG5 58 OG5 H20 H20 H 0 1 N N N 19.934 31.626 112.686 -5.400 4.268 -0.449 H20 OG5 59 OG5 H21 H21 H 0 1 N N N 16.427 31.783 115.148 -6.046 1.645 2.112 H21 OG5 60 OG5 H22 H22 H 0 1 N N N 16.655 30.417 114.003 -6.910 0.542 1.015 H22 OG5 61 OG5 H23 H23 H 0 1 N N N 15.001 32.071 113.128 -4.591 -0.239 1.417 H23 OG5 62 OG5 H24 H24 H 0 1 N N N 15.797 34.363 112.541 -5.660 -0.668 -0.779 H24 OG5 63 OG5 H25 H25 H 0 1 N N N 15.934 34.056 114.305 -3.906 -0.428 -0.958 H25 OG5 64 OG5 H26 H26 H 0 1 N N N 8.275 32.608 112.496 1.070 -1.391 -2.693 H26 OG5 65 OG5 H27 H27 H 0 1 N N N 3.703 29.285 116.042 0.003 -7.335 1.461 H27 OG5 66 OG5 H28 H28 H 0 1 N N N 2.224 29.371 114.299 -1.582 -6.926 -0.169 H28 OG5 67 OG5 H29 H29 H 0 1 N N N 5.864 28.666 110.893 2.233 -3.379 1.614 H29 OG5 68 OG5 H30 H30 H 0 1 N N N 7.537 29.765 109.418 3.546 -1.440 0.785 H30 OG5 69 OG5 H31 H31 H 0 1 N N N 10.200 30.365 110.009 2.125 2.067 -1.744 H31 OG5 70 OG5 H32 H32 H 0 1 N N N 11.637 32.715 110.391 2.617 0.839 0.888 H32 OG5 71 OG5 H33 H33 H 0 1 N N N 13.227 29.396 110.066 3.431 3.873 -1.101 H33 OG5 72 OG5 H34 H34 H 0 1 N N N 13.562 28.902 114.284 6.576 5.038 1.534 H34 OG5 73 OG5 H4 H4 H 0 1 N N N 4.201 27.634 115.539 -0.879 -6.261 2.592 H4 OG5 74 OG5 H35 H35 H 0 1 N N N 2.718 27.719 113.798 -2.466 -5.853 0.961 H35 OG5 75 # # 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 OG5 O2 C8 DOUB N N 1 OG5 O S DOUB N N 2 OG5 C7 C8 SING N N 3 OG5 C7 C SING N N 4 OG5 C8 N1 SING N N 5 OG5 N S SING N N 6 OG5 N C SING N N 7 OG5 S O1 DOUB N N 8 OG5 S C20 SING N N 9 OG5 C C1 SING N N 10 OG5 N1 C9 SING N N 11 OG5 C28 C20 DOUB Y N 12 OG5 C28 C27 SING Y N 13 OG5 C9 C10 SING N N 14 OG5 C20 C21 SING Y N 15 OG5 C2 C1 DOUB Y N 16 OG5 C2 C3 SING Y N 17 OG5 C27 C22 DOUB Y N 18 OG5 C1 C6 SING Y N 19 OG5 N2 C10 SING N N 20 OG5 C11 C10 SING N N 21 OG5 C11 C12 SING N N 22 OG5 C11 C16 SING N N 23 OG5 C10 C18 SING N N 24 OG5 O4 C26 DOUB N N 25 OG5 C12 C13 SING N N 26 OG5 C21 N3 DOUB Y N 27 OG5 C3 C4 DOUB Y N 28 OG5 C22 N3 SING Y N 29 OG5 C22 N4 SING N N 30 OG5 C6 C5 DOUB Y N 31 OG5 C16 C15 SING N N 32 OG5 C26 N4 SING N N 33 OG5 C26 C25 SING N N 34 OG5 C18 C19 SING N N 35 OG5 C18 C17 SING N N 36 OG5 C13 C19 SING N N 37 OG5 C13 C14 SING N N 38 OG5 N4 C23 SING N N 39 OG5 C4 C5 SING Y N 40 OG5 C25 C24 SING N N 41 OG5 C15 C17 SING N N 42 OG5 C15 C14 SING N N 43 OG5 C23 C24 SING N N 44 OG5 C23 O3 DOUB N N 45 OG5 N1 H1 SING N N 46 OG5 N2 H2 SING N N 47 OG5 N2 H3 SING N N 48 OG5 C3 H5 SING N N 49 OG5 C5 H6 SING N N 50 OG5 C6 H7 SING N N 51 OG5 C7 H8 SING N N 52 OG5 C7 H9 SING N N 53 OG5 C9 H10 SING N N 54 OG5 C9 H11 SING N N 55 OG5 C11 H12 SING N N 56 OG5 C12 H13 SING N N 57 OG5 C12 H14 SING N N 58 OG5 C13 H15 SING N N 59 OG5 C14 H16 SING N N 60 OG5 C14 H17 SING N N 61 OG5 C15 H18 SING N N 62 OG5 C16 H19 SING N N 63 OG5 C16 H20 SING N N 64 OG5 C17 H21 SING N N 65 OG5 C17 H22 SING N N 66 OG5 C18 H23 SING N N 67 OG5 C19 H24 SING N N 68 OG5 C19 H25 SING N N 69 OG5 C21 H26 SING N N 70 OG5 C24 H27 SING N N 71 OG5 C25 H28 SING N N 72 OG5 C27 H29 SING N N 73 OG5 C28 H30 SING N N 74 OG5 N H31 SING N N 75 OG5 C H32 SING N N 76 OG5 C2 H33 SING N N 77 OG5 C4 H34 SING N N 78 OG5 C24 H4 SING N N 79 OG5 C25 H35 SING N N 80 # # 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 OG5 InChI InChI 1.03 "InChI=1S/C29H35N5O5S/c30-29(21-11-18-10-19(13-21)14-22(29)12-18)17-32-26(35)15-24(20-4-2-1-3-5-20)33-40(38,39)23-6-7-25(31-16-23)34-27(36)8-9-28(34)37/h1-7,16,18-19,21-22,24,33H,8-15,17,30H2,(H,32,35)/t18-,19+,21-,22+,24-,29-/m1/s1" OG5 InChIKey InChI 1.03 ZHYURJLGEWNOMP-HCCACUNUSA-N OG5 SMILES_CANONICAL CACTVS 3.385 "NC1(CNC(=O)C[C@@H](N[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)c4ccccc4)C5CC6CC(C5)CC1C6" OG5 SMILES CACTVS 3.385 "NC1(CNC(=O)C[CH](N[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)c4ccccc4)C5CC6CC(C5)CC1C6" OG5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H](CC(=O)NCC2(C3CC4CC(C3)CC2C4)N)NS(=O)(=O)c5ccc(nc5)N6C(=O)CCC6=O" OG5 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(CC(=O)NCC2(C3CC4CC(C3)CC2C4)N)NS(=O)(=O)c5ccc(nc5)N6C(=O)CCC6=O" # _pdbx_chem_comp_identifier.comp_id OG5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OG5 "Create component" 2020-03-03 PDBE OG5 "Initial release" 2020-03-11 RCSB ##