data_GES # _chem_comp.id GES _chem_comp.name "3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H30 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-18 _chem_comp.pdbx_modified_date 2020-05-29 _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 362.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GES _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 6DG9 _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 GES C10 C1 C 0 1 N N S -1.067 14.583 47.224 1.726 -0.219 0.280 C10 GES 1 GES C11 C2 C 0 1 N N N -0.265 15.608 48.028 2.038 0.527 1.579 C11 GES 2 GES N5 N1 N 0 1 N N N -2.334 16.202 44.107 4.422 -0.553 -0.421 N5 GES 3 GES C5 C3 C 0 1 N N N 3.278 9.281 47.493 -6.448 -0.556 -0.543 C5 GES 4 GES C4 C4 C 0 1 N N N 2.376 8.578 46.489 -5.239 -1.026 0.269 C4 GES 5 GES C9 C5 C 0 1 N N N -1.079 12.275 46.612 -0.476 0.588 -0.381 C9 GES 6 GES N3 N2 N 0 1 N N N -0.468 13.263 47.276 0.277 -0.394 0.153 N3 GES 7 GES C2 C6 C 0 1 Y N N -0.330 11.020 46.323 -1.941 0.461 -0.407 C2 GES 8 GES N1 N3 N 0 1 Y N N -0.748 10.019 45.522 -2.829 1.315 -0.998 N1 GES 9 GES C1 C7 C 0 1 Y N N 0.920 10.652 46.825 -2.697 -0.552 0.159 C1 GES 10 GES C8 C8 C 0 1 N N N -1.967 9.793 44.698 -2.470 2.534 -1.725 C8 GES 11 GES C7 C9 C 0 1 N N N 1.935 7.224 47.035 -5.515 -0.821 1.759 C7 GES 12 GES C6 C10 C 0 1 N N N 3.101 8.377 45.162 -4.989 -2.511 -0.004 C6 GES 13 GES C12 C11 C 0 1 N N N -1.166 15.044 45.791 2.395 -1.570 0.303 C12 GES 14 GES C13 C12 C 0 1 N N N -3.415 15.905 46.285 4.291 -3.021 -0.182 C13 GES 15 GES C14 C13 C 0 1 N N N -2.850 15.286 43.097 5.265 0.087 0.591 C14 GES 16 GES C15 C14 C 0 1 N N N -1.995 17.388 43.800 4.363 -0.043 -1.675 C15 GES 17 GES C16 C15 C 0 1 N N N -0.355 15.399 49.533 1.502 1.957 1.487 C16 GES 18 GES C17 C16 C 0 1 N N N 0.665 16.295 50.235 1.702 2.663 2.830 C17 GES 19 GES C18 C17 C 0 1 N N N -1.774 15.631 50.050 2.257 2.715 0.394 C18 GES 20 GES C3 C18 C 0 1 Y N N 1.145 9.406 46.252 -4.025 -0.230 -0.132 C3 GES 21 GES N2 N4 N 0 1 Y N N 0.168 8.973 45.448 -4.026 0.885 -0.818 N2 GES 22 GES N4 N5 N 0 1 N N N -2.258 15.714 45.429 3.677 -1.694 -0.094 N4 GES 23 GES N6 N6 N 0 1 N N N -2.215 17.866 42.647 4.314 0.385 -2.726 N6 GES 24 GES O1 O1 O 0 1 N N N -2.234 12.387 46.229 0.056 1.580 -0.843 O1 GES 25 GES O2 O2 O 0 1 N N N -0.285 14.782 44.995 1.779 -2.545 0.678 O2 GES 26 GES H1 H1 H 0 1 N N N -2.082 14.536 47.645 2.098 0.356 -0.568 H1 GES 27 GES H2 H2 H 0 1 N N N 0.791 15.537 47.729 1.564 0.013 2.415 H2 GES 28 GES H3 H3 H 0 1 N N N -0.647 16.612 47.792 3.117 0.552 1.733 H3 GES 29 GES H4 H4 H 0 1 N N N 2.737 9.416 48.441 -6.627 0.502 -0.349 H4 GES 30 GES H5 H5 H 0 1 N N N 4.177 8.672 47.667 -6.252 -0.702 -1.605 H5 GES 31 GES H6 H6 H 0 1 N N N 3.572 10.264 47.096 -7.327 -1.132 -0.253 H6 GES 32 GES H7 H7 H 0 1 N N N 0.373 13.097 47.791 -0.140 -1.216 0.454 H7 GES 33 GES H8 H8 H 0 1 N N N 1.559 11.204 47.498 -2.337 -1.409 0.708 H8 GES 34 GES H9 H9 H 0 1 N N N -1.890 8.821 44.188 -2.364 2.306 -2.786 H9 GES 35 GES H10 H10 H 0 1 N N N -2.855 9.797 45.348 -3.252 3.281 -1.591 H10 GES 36 GES H11 H11 H 0 1 N N N -2.057 10.594 43.949 -1.527 2.922 -1.341 H11 GES 37 GES H12 H12 H 0 1 N N N 1.412 7.367 47.992 -6.394 -1.397 2.049 H12 GES 38 GES H13 H13 H 0 1 N N N 1.257 6.742 46.315 -4.654 -1.156 2.338 H13 GES 39 GES H14 H14 H 0 1 N N N 2.818 6.587 47.191 -5.694 0.237 1.953 H14 GES 40 GES H15 H15 H 0 1 N N N 4.005 7.771 45.325 -5.867 -3.087 0.286 H15 GES 41 GES H16 H16 H 0 1 N N N 2.436 7.859 44.455 -4.792 -2.657 -1.066 H16 GES 42 GES H17 H17 H 0 1 N N N 3.386 9.356 44.748 -4.127 -2.846 0.574 H17 GES 43 GES H18 H18 H 0 1 N N N -3.212 15.477 47.278 4.753 -3.272 0.772 H18 GES 44 GES H19 H19 H 0 1 N N N -3.623 16.980 46.385 3.526 -3.760 -0.421 H19 GES 45 GES H20 H20 H 0 1 N N N -4.287 15.402 45.841 5.051 -3.018 -0.964 H20 GES 46 GES H21 H21 H 0 1 N N N -3.083 14.318 43.564 6.247 -0.386 0.599 H21 GES 47 GES H22 H22 H 0 1 N N N -3.764 15.707 42.652 5.374 1.146 0.357 H22 GES 48 GES H23 H23 H 0 1 N N N -2.093 15.142 42.312 4.802 -0.023 1.572 H23 GES 49 GES H25 H25 H 0 1 N N N -0.086 14.354 49.745 0.440 1.931 1.245 H25 GES 50 GES H26 H26 H 0 1 N N N 0.600 16.144 51.323 2.765 2.688 3.072 H26 GES 51 GES H27 H27 H 0 1 N N N 1.677 16.039 49.889 1.321 3.682 2.764 H27 GES 52 GES H28 H28 H 0 1 N N N 0.452 17.348 49.998 1.165 2.123 3.609 H28 GES 53 GES H29 H29 H 0 1 N N N -1.799 15.471 51.138 1.875 3.734 0.329 H29 GES 54 GES H30 H30 H 0 1 N N N -2.082 16.662 49.824 3.319 2.740 0.636 H30 GES 55 GES H31 H31 H 0 1 N N N -2.462 14.927 49.560 2.114 2.212 -0.562 H31 GES 56 # # 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 GES N6 C15 TRIP N N 1 GES C14 N5 SING N N 2 GES C15 N5 SING N N 3 GES N5 N4 SING N N 4 GES C8 N1 SING N N 5 GES O2 C12 DOUB N N 6 GES C6 C4 SING N N 7 GES N4 C12 SING N N 8 GES N4 C13 SING N N 9 GES N2 N1 SING Y N 10 GES N2 C3 DOUB Y N 11 GES N1 C2 SING Y N 12 GES C12 C10 SING N N 13 GES O1 C9 DOUB N N 14 GES C3 C4 SING N N 15 GES C3 C1 SING Y N 16 GES C2 C9 SING N N 17 GES C2 C1 DOUB Y N 18 GES C4 C7 SING N N 19 GES C4 C5 SING N N 20 GES C9 N3 SING N N 21 GES C10 N3 SING N N 22 GES C10 C11 SING N N 23 GES C11 C16 SING N N 24 GES C16 C18 SING N N 25 GES C16 C17 SING N N 26 GES C10 H1 SING N N 27 GES C11 H2 SING N N 28 GES C11 H3 SING N N 29 GES C5 H4 SING N N 30 GES C5 H5 SING N N 31 GES C5 H6 SING N N 32 GES N3 H7 SING N N 33 GES C1 H8 SING N N 34 GES C8 H9 SING N N 35 GES C8 H10 SING N N 36 GES C8 H11 SING N N 37 GES C7 H12 SING N N 38 GES C7 H13 SING N N 39 GES C7 H14 SING N N 40 GES C6 H15 SING N N 41 GES C6 H16 SING N N 42 GES C6 H17 SING N N 43 GES C13 H18 SING N N 44 GES C13 H19 SING N N 45 GES C13 H20 SING N N 46 GES C14 H21 SING N N 47 GES C14 H22 SING N N 48 GES C14 H23 SING N N 49 GES C16 H25 SING N N 50 GES C17 H26 SING N N 51 GES C17 H27 SING N N 52 GES C17 H28 SING N N 53 GES C18 H29 SING N N 54 GES C18 H30 SING N N 55 GES C18 H31 SING N N 56 # # 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 GES SMILES ACDLabs 12.01 "C(NC(c1cc(C(C)(C)C)nn1C)=O)(CC(C)C)C(N(N(C)C#N)C)=O" GES InChI InChI 1.03 "InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1" GES InChIKey InChI 1.03 BTSJGBRRCQOXFA-ZDUSSCGKSA-N GES SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N" GES SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N" GES SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N(C)N(C)C#N)NC(=O)c1cc(nn1C)C(C)(C)C" GES SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)N(C)N(C)C#N)NC(=O)c1cc(nn1C)C(C)(C)C" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier GES "SYSTEMATIC NAME" ACDLabs 12.01 "3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)" GES "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-~{tert}-butyl-~{N}-[(2~{S})-1-[[cyano(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-pyrazole-3-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 GES "Create component" 2018-05-18 RCSB GES "Initial release" 2020-06-03 RCSB ##