data_0EN # _chem_comp.id 0EN _chem_comp.name "N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-27 _chem_comp.pdbx_modified_date 2013-01-11 _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 433.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0EN _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 3V3M _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 0EN O1 O1 O 0 1 N N N -21.810 -43.033 -0.275 -0.124 -3.153 0.198 O1 0EN 1 0EN C1 C1 C 0 1 N N N -22.617 -43.098 0.670 -0.777 -2.208 -0.205 C1 0EN 2 0EN C4 C4 C 0 1 Y N N -23.171 -44.476 0.967 -2.198 -2.381 -0.523 C4 0EN 3 0EN C5 C5 C 0 1 Y N N -24.161 -45.016 1.795 -2.936 -3.509 -0.309 C5 0EN 4 0EN C6 C6 C 0 1 Y N N -24.154 -46.398 1.619 -4.236 -3.232 -0.760 C6 0EN 5 0EN C7 C7 C 0 1 Y N N -23.178 -46.692 0.691 -4.234 -1.963 -1.223 C7 0EN 6 0EN O3 O3 O 0 1 Y N N -22.580 -45.520 0.281 -3.006 -1.451 -1.074 O3 0EN 7 0EN N1 N1 N 0 1 N N N -22.981 -41.985 1.408 -0.196 -1.001 -0.352 N1 0EN 8 0EN C8 C8 C 0 1 Y N N -23.951 -42.130 2.461 1.174 -0.851 -0.116 C8 0EN 9 0EN C9 C9 C 0 1 Y N N -23.567 -42.526 3.755 2.040 -0.602 -1.173 C9 0EN 10 0EN C10 C10 C 0 1 Y N N -24.515 -42.672 4.777 3.393 -0.454 -0.935 C10 0EN 11 0EN C11 C11 C 0 1 Y N N -25.875 -42.420 4.534 3.885 -0.554 0.353 C11 0EN 12 0EN C14 C14 C 0 1 N N N -26.904 -42.590 5.678 5.361 -0.392 0.608 C14 0EN 13 0EN C15 C15 C 0 1 N N N -27.759 -41.331 5.792 5.809 0.997 0.147 C15 0EN 14 0EN C16 C16 C 0 1 N N N -26.193 -42.764 7.030 5.640 -0.546 2.105 C16 0EN 15 0EN C17 C17 C 0 1 N N N -27.838 -43.792 5.490 6.134 -1.460 -0.168 C17 0EN 16 0EN C12 C12 C 0 1 Y N N -26.256 -42.022 3.239 3.026 -0.802 1.408 C12 0EN 17 0EN C13 C13 C 0 1 Y N N -25.324 -41.879 2.197 1.672 -0.946 1.178 C13 0EN 18 0EN C2 C2 C 0 1 N N R -22.520 -40.608 1.093 -0.999 0.154 -0.761 C2 0EN 19 0EN C3 C3 C 0 1 N N N -23.105 -39.586 2.063 -1.979 0.496 0.332 C3 0EN 20 0EN N2 N2 N 0 1 N N N -24.048 -38.774 1.510 -2.828 1.531 0.176 N2 0EN 21 0EN C23 C23 C 0 1 N N N -24.865 -37.706 2.154 -3.780 1.864 1.238 C23 0EN 22 0EN C24 C24 C 0 1 N N N -24.788 -37.802 3.683 -3.017 2.201 2.521 C24 0EN 23 0EN C25 C25 C 0 1 N N N -26.383 -37.805 1.898 -4.619 3.070 0.812 C25 0EN 24 0EN C26 C26 C 0 1 N N N -24.394 -36.355 1.631 -4.700 0.667 1.491 C26 0EN 25 0EN O2 O2 O 0 1 N N N -22.716 -39.575 3.282 -2.004 -0.160 1.351 O2 0EN 26 0EN C18 C18 C 0 1 Y N N -21.034 -40.359 0.965 -0.093 1.333 -1.010 C18 0EN 27 0EN C19 C19 C 0 1 Y N N -20.543 -39.582 -0.083 -0.138 2.009 -2.220 C19 0EN 28 0EN C20 C20 C 0 1 Y N N -19.144 -39.280 -0.207 0.714 3.087 -2.405 C20 0EN 29 0EN C21 C21 C 0 1 Y N N -18.375 -39.829 0.806 1.572 3.450 -1.385 C21 0EN 30 0EN N3 N3 N 0 1 Y N N -18.839 -40.483 1.812 1.587 2.784 -0.247 N3 0EN 31 0EN C22 C22 C 0 1 Y N N -20.141 -40.852 1.915 0.787 1.758 -0.034 C22 0EN 32 0EN H1 H1 H 0 1 N N N -24.814 -44.461 2.453 -2.588 -4.436 0.123 H1 0EN 33 0EN H2 H2 H 0 1 N N N -24.796 -47.109 2.118 -5.080 -3.907 -0.740 H2 0EN 34 0EN H3 H3 H 0 1 N N N -22.923 -47.682 0.341 -5.085 -1.445 -1.642 H3 0EN 35 0EN H4 H4 H 0 1 N N N -22.525 -42.721 3.964 1.656 -0.524 -2.179 H4 0EN 36 0EN H5 H5 H 0 1 N N N -24.196 -42.981 5.761 4.067 -0.261 -1.757 H5 0EN 37 0EN H6 H6 H 0 1 N N N -28.489 -41.455 6.606 5.259 1.758 0.700 H6 0EN 38 0EN H7 H7 H 0 1 N N N -27.113 -40.467 6.008 6.877 1.114 0.331 H7 0EN 39 0EN H8 H8 H 0 1 N N N -28.292 -41.163 4.844 5.610 1.107 -0.919 H8 0EN 40 0EN H9 H9 H 0 1 N N N -26.942 -42.883 7.826 5.321 -1.535 2.433 H9 0EN 41 0EN H10 H10 H 0 1 N N N -25.551 -43.657 6.994 6.708 -0.429 2.289 H10 0EN 42 0EN H11 H11 H 0 1 N N N -25.576 -41.877 7.237 5.090 0.215 2.657 H11 0EN 43 0EN H12 H12 H 0 1 N N N -28.538 -43.849 6.337 5.935 -1.350 -1.234 H12 0EN 44 0EN H13 H13 H 0 1 N N N -28.404 -43.674 4.554 7.202 -1.343 0.017 H13 0EN 45 0EN H14 H14 H 0 1 N N N -27.242 -44.716 5.444 5.815 -2.450 0.161 H14 0EN 46 0EN H15 H15 H 0 1 N N N -27.298 -41.820 3.040 3.414 -0.879 2.413 H15 0EN 47 0EN H16 H16 H 0 1 N N N -25.647 -41.583 1.210 1.000 -1.135 2.003 H16 0EN 48 0EN H17 H17 H 0 1 N N N -22.949 -40.362 0.110 -1.543 -0.086 -1.674 H17 0EN 49 0EN H18 H18 H 0 1 N N N -24.216 -38.914 0.534 -2.808 2.057 -0.639 H18 0EN 50 0EN H19 H19 H 0 1 N N N -25.398 -37.005 4.132 -2.362 3.053 2.340 H19 0EN 51 0EN H20 H20 H 0 1 N N N -25.168 -38.782 4.008 -3.726 2.448 3.311 H20 0EN 52 0EN H21 H21 H 0 1 N N N -23.742 -37.689 4.005 -2.420 1.342 2.825 H21 0EN 53 0EN H22 H22 H 0 1 N N N -26.897 -36.979 2.411 -5.163 2.830 -0.102 H22 0EN 54 0EN H23 H23 H 0 1 N N N -26.577 -37.743 0.817 -5.328 3.317 1.602 H23 0EN 55 0EN H24 H24 H 0 1 N N N -26.758 -38.765 2.283 -3.964 3.923 0.631 H24 0EN 56 0EN H25 H25 H 0 1 N N N -24.987 -35.554 2.096 -4.102 -0.192 1.795 H25 0EN 57 0EN H26 H26 H 0 1 N N N -23.331 -36.216 1.879 -5.409 0.914 2.282 H26 0EN 58 0EN H27 H27 H 0 1 N N N -24.523 -36.319 0.539 -5.243 0.427 0.578 H27 0EN 59 0EN H28 H28 H 0 1 N N N -21.232 -39.197 -0.820 -0.819 1.702 -3.000 H28 0EN 60 0EN H29 H29 H 0 1 N N N -18.733 -38.685 -1.009 0.706 3.636 -3.335 H29 0EN 61 0EN H30 H30 H 0 1 N N N -17.305 -39.698 0.747 2.238 4.289 -1.521 H30 0EN 62 0EN H31 H31 H 0 1 N N N -20.474 -41.506 2.707 0.824 1.240 0.913 H31 0EN 63 # 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 0EN O1 C1 DOUB N N 1 0EN C20 C19 DOUB Y N 2 0EN C20 C21 SING Y N 3 0EN C19 C18 SING Y N 4 0EN O3 C7 SING Y N 5 0EN O3 C4 SING Y N 6 0EN C1 C4 SING N N 7 0EN C1 N1 SING N N 8 0EN C7 C6 DOUB Y N 9 0EN C21 N3 DOUB Y N 10 0EN C18 C2 SING N N 11 0EN C18 C22 DOUB Y N 12 0EN C4 C5 DOUB Y N 13 0EN C2 N1 SING N N 14 0EN C2 C3 SING N N 15 0EN N1 C8 SING N N 16 0EN N2 C3 SING N N 17 0EN N2 C23 SING N N 18 0EN C6 C5 SING Y N 19 0EN C26 C23 SING N N 20 0EN N3 C22 SING Y N 21 0EN C25 C23 SING N N 22 0EN C3 O2 DOUB N N 23 0EN C23 C24 SING N N 24 0EN C13 C8 DOUB Y N 25 0EN C13 C12 SING Y N 26 0EN C8 C9 SING Y N 27 0EN C12 C11 DOUB Y N 28 0EN C9 C10 DOUB Y N 29 0EN C11 C10 SING Y N 30 0EN C11 C14 SING N N 31 0EN C17 C14 SING N N 32 0EN C14 C15 SING N N 33 0EN C14 C16 SING N N 34 0EN C5 H1 SING N N 35 0EN C6 H2 SING N N 36 0EN C7 H3 SING N N 37 0EN C9 H4 SING N N 38 0EN C10 H5 SING N N 39 0EN C15 H6 SING N N 40 0EN C15 H7 SING N N 41 0EN C15 H8 SING N N 42 0EN C16 H9 SING N N 43 0EN C16 H10 SING N N 44 0EN C16 H11 SING N N 45 0EN C17 H12 SING N N 46 0EN C17 H13 SING N N 47 0EN C17 H14 SING N N 48 0EN C12 H15 SING N N 49 0EN C13 H16 SING N N 50 0EN C2 H17 SING N N 51 0EN N2 H18 SING N N 52 0EN C24 H19 SING N N 53 0EN C24 H20 SING N N 54 0EN C24 H21 SING N N 55 0EN C25 H22 SING N N 56 0EN C25 H23 SING N N 57 0EN C25 H24 SING N N 58 0EN C26 H25 SING N N 59 0EN C26 H26 SING N N 60 0EN C26 H27 SING N N 61 0EN C19 H28 SING N N 62 0EN C20 H29 SING N N 63 0EN C21 H30 SING N N 64 0EN C22 H31 SING N N 65 # 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 0EN SMILES ACDLabs 12.01 "O=C(N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)c3occc3" 0EN InChI InChI 1.03 "InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1" 0EN InChIKey InChI 1.03 JXGIYKRRPGCLFV-JOCHJYFZSA-N 0EN SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3" 0EN SMILES CACTVS 3.370 "CC(C)(C)NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3" 0EN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3" 0EN SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3" # 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 0EN "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide" 0EN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)furan-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 0EN "Create component" 2011-12-27 RCSB 0EN "Initial release" 2013-01-11 RCSB #