data_LBB # _chem_comp.id LBB _chem_comp.name "~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H35 N5 O3" _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 501.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LBB _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 6SFJ _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 LBB N1 N1 N 0 1 Y N N -3.001 35.681 22.771 -6.153 1.494 -0.725 N1 LBB 1 LBB C2 C1 C 0 1 Y N N -5.143 40.366 16.698 1.299 2.875 1.456 C2 LBB 2 LBB O2 O1 O 0 1 N N N -0.381 40.810 16.464 1.600 -1.625 0.002 O2 LBB 3 LBB N3 N2 N 0 1 N N N -1.573 42.261 15.197 3.478 -0.678 0.714 N3 LBB 4 LBB C4 C2 C 0 1 Y N N -2.763 40.803 16.772 1.386 0.595 0.699 C4 LBB 5 LBB N4 N3 N 0 1 N N N -0.425 45.049 15.172 4.749 -4.013 1.652 N4 LBB 6 LBB C5 C3 C 0 1 Y N N -2.653 39.880 17.821 0.019 0.635 0.425 C5 LBB 7 LBB C6 C4 C 0 1 Y N N -3.766 39.164 18.282 -0.697 1.798 0.663 C6 LBB 8 LBB C18 C5 C 0 1 N N N -1.475 41.297 16.136 2.157 -0.641 0.448 C18 LBB 9 LBB C19 C6 C 0 1 N N S -0.440 42.726 14.390 4.242 -1.903 0.465 C19 LBB 10 LBB C28 C7 C 0 1 N N N -0.590 44.234 14.128 4.124 -2.819 1.656 C28 LBB 11 LBB O1 O2 O 0 1 N N N -0.835 44.648 12.987 3.466 -2.482 2.618 O1 LBB 12 LBB C20 C8 C 0 1 N N N -0.385 41.929 13.079 5.713 -1.549 0.238 C20 LBB 13 LBB C21 C9 C 0 1 N N N 0.829 42.092 12.160 5.847 -0.721 -1.042 C21 LBB 14 LBB C22 C10 C 0 1 N N N 2.210 41.749 12.701 7.318 -0.367 -1.269 C22 LBB 15 LBB C27 C11 C 0 1 N N N 3.292 41.937 11.614 7.802 0.548 -0.143 C27 LBB 16 LBB C26 C12 C 0 1 N N N 4.684 41.492 12.069 9.273 0.902 -0.370 C26 LBB 17 LBB C25 C13 C 0 1 N N N 4.666 40.076 12.579 9.423 1.622 -1.712 C25 LBB 18 LBB C24 C14 C 0 1 N N N 3.655 39.926 13.716 8.939 0.706 -2.838 C24 LBB 19 LBB C23 C15 C 0 1 N N N 2.261 40.334 13.260 7.468 0.352 -2.611 C23 LBB 20 LBB C3 C16 C 0 1 Y N N -4.027 41.048 16.227 2.022 1.724 1.217 C3 LBB 21 LBB C1 C17 C 0 1 Y N N -5.056 39.430 17.735 -0.055 2.915 1.183 C1 LBB 22 LBB C C18 C 0 1 N N N -6.312 38.882 18.379 -0.839 4.174 1.452 C LBB 23 LBB N N4 N 0 1 N N N -3.762 38.402 19.472 -2.068 1.843 0.389 N LBB 24 LBB C7 C19 C 0 1 N N N -3.404 38.744 20.687 -2.792 0.706 0.382 C7 LBB 25 LBB O O3 O 0 1 N N N -3.451 39.920 21.041 -2.278 -0.344 0.716 O LBB 26 LBB C8 C20 C 0 1 Y N N -3.183 37.666 21.690 -4.207 0.736 -0.031 C8 LBB 27 LBB C10 C21 C 0 1 Y N N -2.913 37.915 23.021 -5.067 -0.343 -0.087 C10 LBB 28 LBB N2 N5 N 0 1 Y N N -2.804 36.719 23.634 -6.259 0.115 -0.512 N2 LBB 29 LBB C9 C22 C 0 1 Y N N -3.234 36.261 21.609 -4.937 1.874 -0.443 C9 LBB 30 LBB C11 C23 C 0 1 Y N N -2.525 36.450 25.009 -7.411 -0.658 -0.706 C11 LBB 31 LBB C16 C24 C 0 1 Y N N -1.211 36.489 25.471 -8.651 -0.166 -0.321 C16 LBB 32 LBB C17 C25 C 0 1 N N N -0.056 36.850 24.574 -8.760 1.200 0.305 C17 LBB 33 LBB C15 C26 C 0 1 Y N N -0.991 36.185 26.818 -9.786 -0.930 -0.515 C15 LBB 34 LBB C14 C27 C 0 1 Y N N -2.038 35.860 27.663 -9.687 -2.184 -1.089 C14 LBB 35 LBB C13 C28 C 0 1 Y N N -3.333 35.839 27.186 -8.453 -2.677 -1.473 C13 LBB 36 LBB C12 C29 C 0 1 Y N N -3.592 36.136 25.857 -7.316 -1.915 -1.288 C12 LBB 37 LBB H1 H1 H 0 1 N N N -6.106 40.564 16.250 1.793 3.746 1.861 H1 LBB 38 LBB H2 H2 H 0 1 N N N -2.467 42.681 15.043 3.922 0.107 1.071 H2 LBB 39 LBB H3 H3 H 0 1 N N N -0.498 46.039 15.050 5.275 -4.282 0.883 H3 LBB 40 LBB H4 H4 H 0 1 N N N -0.228 44.670 16.076 4.673 -4.603 2.418 H4 LBB 41 LBB H5 H5 H 0 1 N N N -1.691 39.717 18.284 -0.479 -0.237 0.027 H5 LBB 42 LBB H6 H6 H 0 1 N N N 0.497 42.558 14.942 3.848 -2.403 -0.419 H6 LBB 43 LBB H7 H7 H 0 1 N N N -1.272 42.211 12.493 6.083 -0.970 1.085 H7 LBB 44 LBB H8 H8 H 0 1 N N N -0.445 40.864 13.347 6.296 -2.464 0.141 H8 LBB 45 LBB H9 H9 H 0 1 N N N 0.857 43.146 11.846 5.477 -1.299 -1.889 H9 LBB 46 LBB H10 H10 H 0 1 N N N 0.658 41.452 11.282 5.264 0.195 -0.945 H10 LBB 47 LBB H11 H11 H 0 1 N N N 2.436 42.446 13.521 7.914 -1.280 -1.277 H11 LBB 48 LBB H12 H12 H 0 1 N N N 3.336 43.003 11.344 7.206 1.461 -0.135 H12 LBB 49 LBB H13 H13 H 0 1 N N N 3.007 41.347 10.731 7.695 0.036 0.813 H13 LBB 50 LBB H14 H14 H 0 1 N N N 5.377 41.557 11.217 9.618 1.554 0.432 H14 LBB 51 LBB H15 H15 H 0 1 N N N 5.028 42.158 12.874 9.869 -0.010 -0.378 H15 LBB 52 LBB H16 H16 H 0 1 N N N 4.389 39.399 11.757 8.827 2.534 -1.704 H16 LBB 53 LBB H17 H17 H 0 1 N N N 5.668 39.812 12.949 10.471 1.874 -1.874 H17 LBB 54 LBB H18 H18 H 0 1 N N N 3.634 38.876 14.043 9.046 1.219 -3.795 H18 LBB 55 LBB H19 H19 H 0 1 N N N 3.961 40.566 14.557 9.535 -0.206 -2.847 H19 LBB 56 LBB H20 H20 H 0 1 N N N 1.578 40.272 14.120 7.123 -0.300 -3.414 H20 LBB 57 LBB H21 H21 H 0 1 N N N 1.929 39.636 12.478 6.872 1.265 -2.603 H21 LBB 58 LBB H22 H22 H 0 1 N N N -4.137 41.773 15.434 3.081 1.697 1.431 H22 LBB 59 LBB H23 H23 H 0 1 N N N -6.591 37.936 17.893 -0.826 4.806 0.564 H23 LBB 60 LBB H24 H24 H 0 1 N N N -6.128 38.704 19.449 -1.868 3.915 1.700 H24 LBB 61 LBB H25 H25 H 0 1 N N N -7.130 39.608 18.264 -0.388 4.711 2.287 H25 LBB 62 LBB H26 H26 H 0 1 N N N -4.080 37.459 19.373 -2.498 2.693 0.204 H26 LBB 63 LBB H27 H27 H 0 1 N N N -2.809 38.885 23.484 -4.827 -1.366 0.163 H27 LBB 64 LBB H28 H28 H 0 1 N N N -3.441 35.719 20.698 -4.555 2.882 -0.512 H28 LBB 65 LBB H29 H29 H 0 1 N N N 0.106 37.938 24.603 -8.819 1.955 -0.478 H29 LBB 66 LBB H30 H30 H 0 1 N N N 0.852 36.335 24.921 -9.657 1.246 0.923 H30 LBB 67 LBB H31 H31 H 0 1 N N N -0.282 36.541 23.543 -7.883 1.386 0.924 H31 LBB 68 LBB H32 H32 H 0 1 N N N 0.016 36.204 27.207 -10.751 -0.549 -0.216 H32 LBB 69 LBB H33 H33 H 0 1 N N N -1.841 35.622 28.698 -10.576 -2.780 -1.239 H33 LBB 70 LBB H34 H34 H 0 1 N N N -4.147 35.590 27.850 -8.379 -3.657 -1.921 H34 LBB 71 LBB H35 H35 H 0 1 N N N -4.604 36.125 25.481 -6.353 -2.299 -1.592 H35 LBB 72 # # 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 LBB C27 C26 SING N N 1 LBB C27 C22 SING N N 2 LBB C26 C25 SING N N 3 LBB C21 C22 SING N N 4 LBB C21 C20 SING N N 5 LBB C25 C24 SING N N 6 LBB C22 C23 SING N N 7 LBB O1 C28 DOUB N N 8 LBB C20 C19 SING N N 9 LBB C23 C24 SING N N 10 LBB C28 C19 SING N N 11 LBB C28 N4 SING N N 12 LBB C19 N3 SING N N 13 LBB N3 C18 SING N N 14 LBB C18 O2 DOUB N N 15 LBB C18 C4 SING N N 16 LBB C3 C2 DOUB Y N 17 LBB C3 C4 SING Y N 18 LBB C2 C1 SING Y N 19 LBB C4 C5 DOUB Y N 20 LBB C1 C6 DOUB Y N 21 LBB C1 C SING N N 22 LBB C5 C6 SING Y N 23 LBB C6 N SING N N 24 LBB N C7 SING N N 25 LBB C7 O DOUB N N 26 LBB C7 C8 SING N N 27 LBB C9 C8 SING Y N 28 LBB C9 N1 DOUB Y N 29 LBB C8 C10 DOUB Y N 30 LBB N1 N2 SING Y N 31 LBB C10 N2 SING Y N 32 LBB N2 C11 SING N N 33 LBB C17 C16 SING N N 34 LBB C11 C16 DOUB Y N 35 LBB C11 C12 SING Y N 36 LBB C16 C15 SING Y N 37 LBB C12 C13 DOUB Y N 38 LBB C15 C14 DOUB Y N 39 LBB C13 C14 SING Y N 40 LBB C2 H1 SING N N 41 LBB N3 H2 SING N N 42 LBB N4 H3 SING N N 43 LBB N4 H4 SING N N 44 LBB C5 H5 SING N N 45 LBB C19 H6 SING N N 46 LBB C20 H7 SING N N 47 LBB C20 H8 SING N N 48 LBB C21 H9 SING N N 49 LBB C21 H10 SING N N 50 LBB C22 H11 SING N N 51 LBB C27 H12 SING N N 52 LBB C27 H13 SING N N 53 LBB C26 H14 SING N N 54 LBB C26 H15 SING N N 55 LBB C25 H16 SING N N 56 LBB C25 H17 SING N N 57 LBB C24 H18 SING N N 58 LBB C24 H19 SING N N 59 LBB C23 H20 SING N N 60 LBB C23 H21 SING N N 61 LBB C3 H22 SING N N 62 LBB C H23 SING N N 63 LBB C H24 SING N N 64 LBB C H25 SING N N 65 LBB N H26 SING N N 66 LBB C10 H27 SING N N 67 LBB C9 H28 SING N N 68 LBB C17 H29 SING N N 69 LBB C17 H30 SING N N 70 LBB C17 H31 SING N N 71 LBB C15 H32 SING N N 72 LBB C14 H33 SING N N 73 LBB C13 H34 SING N N 74 LBB C12 H35 SING N N 75 # # 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 LBB InChI InChI 1.03 "InChI=1S/C29H35N5O3/c1-19-12-14-22(28(36)32-24(27(30)35)15-13-21-9-4-3-5-10-21)16-25(19)33-29(37)23-17-31-34(18-23)26-11-7-6-8-20(26)2/h6-8,11-12,14,16-18,21,24H,3-5,9-10,13,15H2,1-2H3,(H2,30,35)(H,32,36)(H,33,37)/t24-/m0/s1" LBB InChIKey InChI 1.03 TUROENOKNBFMBG-DEOSSOPVSA-N LBB SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1NC(=O)c2cnn(c2)c3ccccc3C)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O" LBB SMILES CACTVS 3.385 "Cc1ccc(cc1NC(=O)c2cnn(c2)c3ccccc3C)C(=O)N[CH](CCC4CCCCC4)C(N)=O" LBB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1n2cc(cn2)C(=O)Nc3cc(ccc3C)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N" LBB SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1n2cc(cn2)C(=O)Nc3cc(ccc3C)C(=O)NC(CCC4CCCCC4)C(=O)N" # _pdbx_chem_comp_identifier.comp_id LBB _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}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-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 LBB "Create component" 2019-08-02 EBI LBB "Initial release" 2019-09-11 RCSB ##