data_LB5 # _chem_comp.id LB5 _chem_comp.name "~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-02 _chem_comp.pdbx_modified_date 2019-09-06 _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 508.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LB5 _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 6SFI _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 LB5 N1 N1 N 0 1 Y N N 55.535 72.305 12.227 5.861 -0.849 -0.810 N1 LB5 1 LB5 C2 C1 C 0 1 Y N N 53.884 76.335 11.491 9.679 0.615 -2.428 C2 LB5 2 LB5 O2 O1 O 0 1 N N N 57.085 71.751 16.529 3.834 1.750 2.290 O2 LB5 3 LB5 N3 N2 N 0 1 Y N N 58.168 67.620 18.075 -0.102 -1.306 2.846 N3 LB5 4 LB5 C4 C2 C 0 1 Y N N 52.093 75.257 12.658 10.323 0.777 -0.125 C4 LB5 5 LB5 N4 N3 N 0 1 N N N 54.805 66.090 20.368 -3.805 -1.182 0.007 N4 LB5 6 LB5 C5 C3 C 0 1 Y N N 52.963 74.280 13.106 9.015 0.562 0.259 C5 LB5 7 LB5 C6 C4 C 0 1 Y N N 54.307 74.336 12.721 8.031 0.372 -0.703 C6 LB5 8 LB5 C10 C5 C 0 1 N N N 56.972 71.160 15.458 3.659 0.799 1.552 C10 LB5 9 LB5 C8 C6 C 0 1 Y N N 56.338 71.816 14.297 4.752 0.332 0.680 C8 LB5 10 LB5 C7 C7 C 0 1 Y N N 55.689 73.038 14.353 6.020 0.872 0.595 C7 LB5 11 LB5 C9 C8 C 0 1 Y N N 56.201 71.418 12.949 4.698 -0.752 -0.225 C9 LB5 12 LB5 N N4 N 0 1 Y N N 55.192 73.281 13.125 6.702 0.154 -0.315 N LB5 13 LB5 C3 C9 C 0 1 Y N N 52.553 76.280 11.850 10.655 0.804 -1.468 C3 LB5 14 LB5 C1 C10 C 0 1 Y N N 54.795 75.359 11.923 8.368 0.400 -2.049 C1 LB5 15 LB5 C C11 C 0 1 N N N 56.250 75.476 11.574 7.304 0.194 -3.097 C LB5 16 LB5 N2 N5 N 0 1 N N N 57.476 69.940 15.257 2.466 0.173 1.531 N2 LB5 17 LB5 C11 C12 C 0 1 N N N 58.291 69.283 16.262 1.380 0.637 2.398 C11 LB5 18 LB5 C12 C13 C 0 1 Y N N 57.558 68.382 17.204 0.163 -0.226 2.184 C12 LB5 19 LB5 S S1 S 0 1 Y N N 55.798 68.320 17.234 -1.062 0.082 1.033 S LB5 20 LB5 C14 C14 C 0 1 Y N N 55.922 67.206 18.553 -1.923 -1.367 1.547 C14 LB5 21 LB5 C13 C15 C 0 1 Y N N 57.223 66.964 18.860 -1.203 -1.945 2.540 C13 LB5 22 LB5 C15 C16 C 0 1 N N N 54.667 66.701 19.179 -3.192 -1.859 0.999 C15 LB5 23 LB5 O1 O2 O 0 1 N N N 53.579 66.915 18.671 -3.691 -2.877 1.440 O1 LB5 24 LB5 C16 C17 C 0 1 N N S 53.678 65.418 21.037 -5.073 -1.674 -0.539 C16 LB5 25 LB5 C25 C18 C 0 1 N N N 53.815 65.584 22.559 -4.794 -2.700 -1.607 C25 LB5 26 LB5 O O3 O 0 1 N N N 54.316 64.679 23.241 -3.650 -2.993 -1.884 O LB5 27 LB5 N5 N6 N 0 1 N N N 53.479 66.775 23.074 -5.817 -3.294 -2.254 N5 LB5 28 LB5 C17 C19 C 0 1 N N N 53.639 63.951 20.574 -5.853 -0.506 -1.146 C17 LB5 29 LB5 C18 C20 C 0 1 N N N 52.442 63.121 20.985 -6.244 0.476 -0.039 C18 LB5 30 LB5 C19 C21 C 0 1 N N N 51.053 63.522 20.410 -7.024 1.643 -0.646 C19 LB5 31 LB5 C24 C22 C 0 1 N N N 49.995 62.511 20.838 -7.307 2.686 0.438 C24 LB5 32 LB5 C23 C23 C 0 1 N N N 48.607 62.852 20.315 -8.087 3.853 -0.168 C23 LB5 33 LB5 C22 C24 C 0 1 N N N 48.598 62.990 18.827 -9.411 3.340 -0.739 C22 LB5 34 LB5 C21 C25 C 0 1 N N N 49.612 64.029 18.381 -9.128 2.298 -1.823 C21 LB5 35 LB5 C20 C26 C 0 1 N N N 51.022 63.669 18.884 -8.348 1.130 -1.217 C20 LB5 36 LB5 H1 H1 H 0 1 N N N 54.231 77.144 10.866 9.940 0.641 -3.476 H1 LB5 37 LB5 H2 H2 H 0 1 N N N 51.051 75.221 12.940 11.088 0.925 0.623 H2 LB5 38 LB5 H3 H3 H 0 1 N N N 55.701 66.092 20.812 -3.408 -0.370 -0.344 H3 LB5 39 LB5 H4 H4 H 0 1 N N N 52.610 73.484 13.745 8.756 0.541 1.308 H4 LB5 40 LB5 H5 H5 H 0 1 N N N 55.598 73.677 15.219 6.395 1.716 1.155 H5 LB5 41 LB5 H6 H6 H 0 1 N N N 56.595 70.494 12.552 3.844 -1.389 -0.402 H6 LB5 42 LB5 H7 H7 H 0 1 N N N 51.869 77.038 11.499 11.679 0.973 -1.766 H7 LB5 43 LB5 H8 H8 H 0 1 N N N 56.767 76.065 12.346 7.155 -0.873 -3.259 H8 LB5 44 LB5 H9 H9 H 0 1 N N N 56.696 74.472 11.520 6.371 0.645 -2.760 H9 LB5 45 LB5 H10 H10 H 0 1 N N N 56.354 75.976 10.600 7.618 0.663 -4.030 H10 LB5 46 LB5 H11 H11 H 0 1 N N N 57.288 69.469 14.395 2.327 -0.585 0.942 H11 LB5 47 LB5 H12 H12 H 0 1 N N N 59.050 68.681 15.741 1.693 0.572 3.440 H12 LB5 48 LB5 H13 H13 H 0 1 N N N 58.787 70.063 16.858 1.138 1.672 2.155 H13 LB5 49 LB5 H14 H14 H 0 1 N N N 57.508 66.302 19.665 -1.510 -2.855 3.034 H14 LB5 50 LB5 H15 H15 H 0 1 N N N 52.740 65.899 20.724 -5.660 -2.129 0.258 H15 LB5 51 LB5 H16 H16 H 0 1 N N N 53.630 66.961 24.045 -6.732 -3.060 -2.033 H16 LB5 52 LB5 H17 H17 H 0 1 N N N 53.077 67.478 22.487 -5.638 -3.954 -2.941 H17 LB5 53 LB5 H18 H18 H 0 1 N N N 54.536 63.455 20.973 -5.231 0.004 -1.881 H18 LB5 54 LB5 H19 H19 H 0 1 N N N 53.678 63.951 19.475 -6.753 -0.884 -1.631 H19 LB5 55 LB5 H20 H20 H 0 1 N N N 52.370 63.169 22.082 -6.866 -0.034 0.696 H20 LB5 56 LB5 H21 H21 H 0 1 N N N 52.639 62.084 20.675 -5.343 0.853 0.446 H21 LB5 57 LB5 H22 H22 H 0 1 N N N 50.784 64.496 20.846 -6.437 2.099 -1.443 H22 LB5 58 LB5 H23 H23 H 0 1 N N N 49.959 62.484 21.937 -7.894 2.231 1.235 H23 LB5 59 LB5 H24 H24 H 0 1 N N N 50.281 61.520 20.456 -6.364 3.051 0.845 H24 LB5 60 LB5 H25 H25 H 0 1 N N N 48.280 63.802 20.764 -8.289 4.596 0.604 H25 LB5 61 LB5 H26 H26 H 0 1 N N N 47.910 62.051 20.603 -7.500 4.308 -0.965 H26 LB5 62 LB5 H27 H27 H 0 1 N N N 47.595 63.299 18.499 -9.999 2.885 0.058 H27 LB5 63 LB5 H28 H28 H 0 1 N N N 48.850 62.021 18.372 -9.967 4.172 -1.171 H28 LB5 64 LB5 H29 H29 H 0 1 N N N 49.622 64.074 17.282 -10.071 1.932 -2.230 H29 LB5 65 LB5 H30 H30 H 0 1 N N N 49.324 65.010 18.786 -8.541 2.753 -2.621 H30 LB5 66 LB5 H31 H31 H 0 1 N N N 51.333 62.718 18.427 -8.147 0.388 -1.989 H31 LB5 67 LB5 H32 H32 H 0 1 N N N 51.721 64.464 18.587 -8.936 0.675 -0.419 H32 LB5 68 # # 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 LB5 C2 C3 DOUB Y N 1 LB5 C2 C1 SING Y N 2 LB5 C C1 SING N N 3 LB5 C3 C4 SING Y N 4 LB5 C1 C6 DOUB Y N 5 LB5 N1 C9 DOUB Y N 6 LB5 N1 N SING Y N 7 LB5 C4 C5 DOUB Y N 8 LB5 C6 C5 SING Y N 9 LB5 C6 N SING N N 10 LB5 C9 C8 SING Y N 11 LB5 N C7 SING Y N 12 LB5 C8 C7 DOUB Y N 13 LB5 C8 C10 SING N N 14 LB5 N2 C10 SING N N 15 LB5 N2 C11 SING N N 16 LB5 C10 O2 DOUB N N 17 LB5 C11 C12 SING N N 18 LB5 C12 S SING Y N 19 LB5 C12 N3 DOUB Y N 20 LB5 S C14 SING Y N 21 LB5 N3 C13 SING Y N 22 LB5 C21 C22 SING N N 23 LB5 C21 C20 SING N N 24 LB5 C14 C13 DOUB Y N 25 LB5 C14 C15 SING N N 26 LB5 O1 C15 DOUB N N 27 LB5 C22 C23 SING N N 28 LB5 C20 C19 SING N N 29 LB5 C15 N4 SING N N 30 LB5 C23 C24 SING N N 31 LB5 N4 C16 SING N N 32 LB5 C19 C24 SING N N 33 LB5 C19 C18 SING N N 34 LB5 C17 C18 SING N N 35 LB5 C17 C16 SING N N 36 LB5 C16 C25 SING N N 37 LB5 C25 N5 SING N N 38 LB5 C25 O DOUB N N 39 LB5 C2 H1 SING N N 40 LB5 C4 H2 SING N N 41 LB5 N4 H3 SING N N 42 LB5 C5 H4 SING N N 43 LB5 C7 H5 SING N N 44 LB5 C9 H6 SING N N 45 LB5 C3 H7 SING N N 46 LB5 C H8 SING N N 47 LB5 C H9 SING N N 48 LB5 C H10 SING N N 49 LB5 N2 H11 SING N N 50 LB5 C11 H12 SING N N 51 LB5 C11 H13 SING N N 52 LB5 C13 H14 SING N N 53 LB5 C16 H15 SING N N 54 LB5 N5 H16 SING N N 55 LB5 N5 H17 SING N N 56 LB5 C17 H18 SING N N 57 LB5 C17 H19 SING N N 58 LB5 C18 H20 SING N N 59 LB5 C18 H21 SING N N 60 LB5 C19 H22 SING N N 61 LB5 C24 H23 SING N N 62 LB5 C24 H24 SING N N 63 LB5 C23 H25 SING N N 64 LB5 C23 H26 SING N N 65 LB5 C22 H27 SING N N 66 LB5 C22 H28 SING N N 67 LB5 C21 H29 SING N N 68 LB5 C21 H30 SING N N 69 LB5 C20 H31 SING N N 70 LB5 C20 H32 SING N N 71 # # 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 LB5 InChI InChI 1.03 "InChI=1S/C26H32N6O3S/c1-17-7-5-6-10-21(17)32-16-19(13-30-32)25(34)29-15-23-28-14-22(36-23)26(35)31-20(24(27)33)12-11-18-8-3-2-4-9-18/h5-7,10,13-14,16,18,20H,2-4,8-9,11-12,15H2,1H3,(H2,27,33)(H,29,34)(H,31,35)/t20-/m0/s1" LB5 InChIKey InChI 1.03 MYJMLFRMWQAWML-FQEVSTJZSA-N LB5 SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O" LB5 SMILES CACTVS 3.385 "Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[CH](CCC4CCCCC4)C(N)=O" LB5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1n2cc(cn2)C(=O)NCc3ncc(s3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N" LB5 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1n2cc(cn2)C(=O)NCc3ncc(s3)C(=O)NC(CCC4CCCCC4)C(=O)N" # _pdbx_chem_comp_identifier.comp_id LB5 _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 "~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LB5 "Create component" 2019-08-02 PDBE LB5 "Initial release" 2019-09-11 RCSB ##