data_U3V # _chem_comp.id U3V _chem_comp.name "(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H38 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-15 _chem_comp.pdbx_modified_date 2020-06-26 _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 474.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U3V _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 6WFG _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 U3V C19 C1 C 0 1 Y N N 13.843 -7.373 19.614 4.733 0.826 0.272 C19 U3V 1 U3V C17 C2 C 0 1 Y N N 12.638 -7.140 20.245 4.546 0.305 -0.997 C17 U3V 2 U3V C18 C3 C 0 1 Y N N 14.723 -7.838 20.629 6.084 0.620 0.560 C18 U3V 3 U3V C12 C4 C 0 1 N N N 12.414 -7.423 7.567 -6.485 2.744 -0.614 C12 U3V 4 U3V C16 C5 C 0 1 N N N 11.399 -6.626 19.744 3.289 0.275 -1.762 C16 U3V 5 U3V C10 C6 C 0 1 N N N 12.366 -7.380 11.042 -4.067 0.130 -0.105 C10 U3V 6 U3V C8 C7 C 0 1 N N N 10.527 -8.351 13.133 -3.336 -2.896 0.507 C8 U3V 7 U3V C13 C8 C 0 1 N N N 11.026 -6.850 7.474 -7.347 2.738 0.616 C13 U3V 8 U3V C14 C9 C 0 1 N N N 10.431 -6.478 8.811 -6.516 2.323 1.833 C14 U3V 9 U3V C15 C10 C 0 1 N N N 11.406 -5.629 9.576 -5.736 1.052 1.476 C15 U3V 10 U3V C3 C11 C 0 1 N N N 10.300 -5.959 16.610 -0.022 -0.877 -1.349 C3 U3V 11 U3V C4 C12 C 0 1 N N N 11.873 -7.858 16.582 1.176 -0.820 0.844 C4 U3V 12 U3V C1 C13 C 0 1 N N N 9.750 -6.477 17.921 0.843 0.276 -1.868 C1 U3V 13 U3V C2 C14 C 0 1 N N N 11.265 -8.339 17.884 2.055 0.333 0.351 C2 U3V 14 U3V C11 C15 C 0 1 N N S 12.641 -6.432 9.892 -4.691 1.400 0.415 C11 U3V 15 U3V C5 C16 C 0 1 N N N 10.842 -7.098 15.782 -0.193 -0.740 0.165 C5 U3V 16 U3V C21 C17 C 0 1 N N N 16.931 -6.923 20.612 6.381 2.435 2.223 C21 U3V 17 U3V C22 C18 C 0 1 N N N 16.426 -8.796 19.111 6.402 0.046 2.952 C22 U3V 18 U3V C23 C19 C 0 1 N N N 16.625 -9.176 21.534 8.303 0.960 1.613 C23 U3V 19 U3V C24 C20 C 0 1 N N N 11.915 -7.351 22.643 6.032 -0.819 -2.684 C24 U3V 20 U3V C9 C21 C 0 1 N N N 9.464 -10.503 13.479 -3.792 -5.290 0.549 C9 U3V 21 U3V C6 C22 C 0 1 N N N 11.460 -6.502 14.532 -1.086 -1.870 0.682 C6 U3V 22 U3V C7 C23 C 0 1 N N S 11.762 -7.517 13.442 -2.492 -1.717 0.098 C7 U3V 23 U3V C20 C24 C 0 1 N N N 16.145 -8.201 20.477 6.790 1.013 1.832 C20 U3V 24 U3V N6 N1 N 0 1 Y N N 14.124 -7.854 21.825 6.628 0.024 -0.470 N6 U3V 25 U3V N5 N2 N 0 1 Y N N 12.875 -7.446 21.558 5.761 -0.175 -1.396 N5 U3V 26 U3V N4 N3 N 0 1 N N N 13.098 -7.234 8.759 -5.308 2.121 -0.691 N4 U3V 27 U3V N1 N4 N 0 1 N N N 10.763 -7.221 18.661 2.106 0.294 -1.117 N1 U3V 28 U3V N2 N5 N 0 1 N N N 12.158 -6.775 12.258 -3.098 -0.483 0.603 N2 U3V 29 U3V N3 N6 N 0 1 N N N 10.602 -9.637 13.633 -2.970 -4.144 0.151 N3 U3V 30 U3V O3 O1 O 0 1 N N N 12.882 -8.010 6.600 -6.882 3.343 -1.590 O3 U3V 31 U3V O4 O2 O 0 1 N N N 10.959 -5.623 20.289 3.318 0.233 -2.977 O4 U3V 32 U3V O2 O3 O 0 1 N N N 12.322 -8.584 10.901 -4.437 -0.340 -1.160 O2 U3V 33 U3V O1 O4 O 0 1 N N N 9.556 -7.931 12.516 -4.346 -2.723 1.157 O1 U3V 34 U3V H26 H1 H 0 1 N N N 14.070 -7.232 18.568 3.993 1.296 0.903 H26 U3V 35 U3V H21 H2 H 0 1 N N N 11.065 -5.946 6.848 -7.753 3.736 0.778 H21 U3V 36 U3V H20 H3 H 0 1 N N N 10.373 -7.597 6.999 -8.167 2.033 0.480 H20 U3V 37 U3V H23 H4 H 0 1 N N N 9.499 -5.915 8.653 -5.819 3.120 2.091 H23 U3V 38 U3V H22 H5 H 0 1 N N N 10.214 -7.392 9.383 -7.176 2.124 2.677 H22 U3V 39 U3V H25 H6 H 0 1 N N N 11.684 -4.755 8.969 -5.239 0.666 2.366 H25 U3V 40 U3V H24 H7 H 0 1 N N N 10.940 -5.291 10.513 -6.421 0.301 1.082 H24 U3V 41 U3V H5 H8 H 0 1 N N N 11.109 -5.242 16.814 -0.999 -0.843 -1.831 H5 U3V 42 U3V H6 H9 H 0 1 N N N 9.496 -5.456 16.053 0.463 -1.826 -1.577 H6 U3V 43 U3V H7 H10 H 0 1 N N N 12.220 -8.724 16.000 1.650 -1.770 0.597 H7 U3V 44 U3V H8 H11 H 0 1 N N N 12.725 -7.197 16.800 1.051 -0.747 1.925 H8 U3V 45 U3V H2 H12 H 0 1 N N N 9.414 -5.625 18.531 1.051 0.129 -2.928 H2 U3V 46 U3V H1 H13 H 0 1 N N N 8.897 -7.140 17.715 0.319 1.220 -1.723 H1 U3V 47 U3V H4 H14 H 0 1 N N N 10.435 -9.026 17.663 1.629 1.282 0.677 H4 U3V 48 U3V H3 H15 H 0 1 N N N 12.033 -8.868 18.467 3.061 0.224 0.755 H3 U3V 49 U3V H18 H16 H 0 1 N N N 13.442 -5.741 10.193 -3.918 2.024 0.862 H18 U3V 50 U3V H9 H17 H 0 1 N N N 10.021 -7.774 15.500 -0.656 0.220 0.393 H9 U3V 51 U3V H28 H18 H 0 1 N N N 16.739 -6.476 21.599 6.892 2.720 3.143 H28 U3V 52 U3V H27 H19 H 0 1 N N N 18.005 -7.140 20.511 6.658 3.125 1.425 H27 U3V 53 U3V H29 H20 H 0 1 N N N 16.624 -6.219 19.825 5.303 2.474 2.379 H29 U3V 54 U3V H32 H21 H 0 1 N N N 15.859 -9.732 18.994 5.324 0.084 3.108 H32 U3V 55 U3V H31 H22 H 0 1 N N N 16.121 -8.083 18.331 6.693 -0.967 2.673 H31 U3V 56 U3V H30 H23 H 0 1 N N N 17.502 -9.005 19.016 6.912 0.331 3.872 H30 U3V 57 U3V H33 H24 H 0 1 N N N 16.429 -8.760 22.533 8.594 -0.053 1.335 H33 U3V 58 U3V H35 H25 H 0 1 N N N 16.089 -10.130 21.423 8.580 1.649 0.816 H35 U3V 59 U3V H34 H26 H 0 1 N N N 17.705 -9.345 21.413 8.814 1.245 2.533 H34 U3V 60 U3V H36 H27 H 0 1 N N N 12.396 -7.650 23.586 6.232 -0.056 -3.436 H36 U3V 61 U3V H38 H28 H 0 1 N N N 11.558 -6.314 22.727 6.901 -1.470 -2.588 H38 U3V 62 U3V H37 H29 H 0 1 N N N 11.063 -8.017 22.438 5.167 -1.409 -2.985 H37 U3V 63 U3V H16 H30 H 0 1 N N N 9.685 -11.483 13.928 -3.340 -6.208 0.173 H16 U3V 64 U3V H17 H31 H 0 1 N N N 8.593 -10.057 13.982 -3.852 -5.333 1.636 H17 U3V 65 U3V H15 H32 H 0 1 N N N 9.243 -10.631 12.409 -4.793 -5.181 0.133 H15 U3V 66 U3V H11 H33 H 0 1 N N N 12.402 -6.008 14.814 -0.669 -2.830 0.377 H11 U3V 67 U3V H10 H34 H 0 1 N N N 10.762 -5.755 14.125 -1.137 -1.825 1.769 H10 U3V 68 U3V H12 H35 H 0 1 N N N 12.577 -8.178 13.772 -2.431 -1.674 -0.989 H12 U3V 69 U3V H19 H36 H 0 1 N N N 13.984 -7.688 8.851 -4.833 2.150 -1.536 H19 U3V 70 U3V H13 H37 H 0 1 N N N 12.284 -5.786 12.331 -2.802 -0.108 1.447 H13 U3V 71 U3V H14 H38 H 0 1 N N N 11.430 -9.959 14.092 -2.163 -4.282 -0.368 H14 U3V 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 U3V O3 C12 DOUB N N 1 U3V C13 C12 SING N N 2 U3V C13 C14 SING N N 3 U3V C12 N4 SING N N 4 U3V N4 C11 SING N N 5 U3V C14 C15 SING N N 6 U3V C15 C11 SING N N 7 U3V C11 C10 SING N N 8 U3V O2 C10 DOUB N N 9 U3V C10 N2 SING N N 10 U3V N2 C7 SING N N 11 U3V O1 C8 DOUB N N 12 U3V C8 C7 SING N N 13 U3V C8 N3 SING N N 14 U3V C7 C6 SING N N 15 U3V C9 N3 SING N N 16 U3V C6 C5 SING N N 17 U3V C5 C4 SING N N 18 U3V C5 C3 SING N N 19 U3V C4 C2 SING N N 20 U3V C3 C1 SING N N 21 U3V C2 N1 SING N N 22 U3V C1 N1 SING N N 23 U3V N1 C16 SING N N 24 U3V C22 C20 SING N N 25 U3V C19 C17 DOUB Y N 26 U3V C19 C18 SING Y N 27 U3V C16 C17 SING N N 28 U3V C16 O4 DOUB N N 29 U3V C17 N5 SING Y N 30 U3V C20 C21 SING N N 31 U3V C20 C18 SING N N 32 U3V C20 C23 SING N N 33 U3V C18 N6 DOUB Y N 34 U3V N5 N6 SING Y N 35 U3V N5 C24 SING N N 36 U3V C19 H26 SING N N 37 U3V C13 H21 SING N N 38 U3V C13 H20 SING N N 39 U3V C14 H23 SING N N 40 U3V C14 H22 SING N N 41 U3V C15 H25 SING N N 42 U3V C15 H24 SING N N 43 U3V C3 H5 SING N N 44 U3V C3 H6 SING N N 45 U3V C4 H7 SING N N 46 U3V C4 H8 SING N N 47 U3V C1 H2 SING N N 48 U3V C1 H1 SING N N 49 U3V C2 H4 SING N N 50 U3V C2 H3 SING N N 51 U3V C11 H18 SING N N 52 U3V C5 H9 SING N N 53 U3V C21 H28 SING N N 54 U3V C21 H27 SING N N 55 U3V C21 H29 SING N N 56 U3V C22 H32 SING N N 57 U3V C22 H31 SING N N 58 U3V C22 H30 SING N N 59 U3V C23 H33 SING N N 60 U3V C23 H35 SING N N 61 U3V C23 H34 SING N N 62 U3V C24 H36 SING N N 63 U3V C24 H38 SING N N 64 U3V C24 H37 SING N N 65 U3V C9 H16 SING N N 66 U3V C9 H17 SING N N 67 U3V C9 H15 SING N N 68 U3V C6 H11 SING N N 69 U3V C6 H10 SING N N 70 U3V C7 H12 SING N N 71 U3V N4 H19 SING N N 72 U3V N2 H13 SING N N 73 U3V N3 H14 SING N N 74 # # 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 U3V SMILES ACDLabs 12.01 "c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C(NC)=O)NC(C3CCCC(N3)=O)=O" U3V InChI InChI 1.03 "InChI=1S/C24H38N6O4/c1-24(2,3)19-14-18(29(5)28-19)23(34)30-11-9-15(10-12-30)13-17(21(32)25-4)27-22(33)16-7-6-8-20(31)26-16/h14-17H,6-13H2,1-5H3,(H,25,32)(H,26,31)(H,27,33)/t16-,17-/m0/s1" U3V InChIKey InChI 1.03 SLKUTPSFHQUWLD-IRXDYDNUSA-N U3V SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3" U3V SMILES CACTVS 3.385 "CNC(=O)[CH](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[CH]3CCCC(=O)N3" U3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(n(n1)C)C(=O)N2CCC(CC2)C[C@@H](C(=O)NC)NC(=O)[C@@H]3CCCC(=O)N3" U3V SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(n(n1)C)C(=O)N2CCC(CC2)CC(C(=O)NC)NC(=O)C3CCCC(=O)N3" # # 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 U3V "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide" U3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-~{N}-[(2~{S})-3-[1-(5-~{tert}-butyl-2-methyl-pyrazol-3-yl)carbonylpiperidin-4-yl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]-6-oxidanylidene-piperidine-2-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 U3V "Create component" 2020-04-15 RCSB U3V "Initial release" 2020-07-01 RCSB ##