data_8KR # _chem_comp.id 8KR _chem_comp.name "(2R)-4-methyl-2-[(2-methylphenyl)carbamoylamino]-N-oxidanyl-pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-26 _chem_comp.pdbx_modified_date 2018-07-27 _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 279.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8KR _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 5Y1R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8KR O1 O1 O 0 1 N N N 17.060 11.155 10.524 0.795 0.523 1.283 O1 8KR 1 8KR C1 C1 C 0 1 N N N 16.194 10.319 10.786 0.600 0.218 0.122 C1 8KR 2 8KR N N1 N 0 1 N N N 16.632 9.021 10.876 1.643 -0.034 -0.693 N 8KR 3 8KR CA C2 C 0 1 Y N N 15.871 7.767 11.103 2.951 0.162 -0.236 CA 8KR 4 8KR C C3 C 0 1 Y N N 16.017 6.811 10.110 3.197 1.032 0.818 C 8KR 5 8KR C4 C4 C 0 1 Y N N 15.334 5.612 10.327 4.489 1.223 1.267 C4 8KR 6 8KR CD1 C5 C 0 1 Y N N 14.605 5.396 11.475 5.538 0.549 0.667 CD1 8KR 7 8KR CG1 C6 C 0 1 Y N N 14.518 6.350 12.433 5.296 -0.317 -0.383 CG1 8KR 8 8KR CB C7 C 0 1 Y N N 15.181 7.573 12.282 4.006 -0.516 -0.833 CB 8KR 9 8KR CG2 C8 C 0 1 N N N 15.006 8.541 13.363 3.743 -1.466 -1.973 CG2 8KR 10 8KR N2 N2 N 0 1 N N N 14.841 10.503 10.933 -0.660 0.127 -0.348 N2 8KR 11 8KR C9 C9 C 0 1 N N R 14.445 11.823 10.772 -1.789 0.501 0.506 C9 8KR 12 8KR C10 C10 C 0 1 N N N 13.531 11.987 11.949 -2.245 -0.717 1.311 C10 8KR 13 8KR C11 C11 C 0 1 N N N 13.276 13.356 12.465 -2.532 -1.880 0.358 C11 8KR 14 8KR C12 C12 C 0 1 N N N 14.472 14.046 13.142 -2.804 -3.148 1.169 C12 8KR 15 8KR C13 C13 C 0 1 N N N 12.168 13.410 13.483 -3.757 -1.548 -0.496 C13 8KR 16 8KR C14 C14 C 0 1 N N N 13.571 11.967 9.546 -2.928 0.991 -0.351 C14 8KR 17 8KR O2 O2 O 0 1 N N N 12.845 11.097 9.042 -2.802 1.038 -1.556 O2 8KR 18 8KR N3 N3 N 0 1 N N N 13.903 13.047 8.794 -4.085 1.378 0.221 N3 8KR 19 8KR O3 O3 O 0 1 N N N 13.090 13.289 7.680 -5.155 1.838 -0.584 O3 8KR 20 8KR H1 H1 H 0 1 N N N 17.619 8.902 10.772 1.487 -0.351 -1.596 H1 8KR 21 8KR H2 H2 H 0 1 N N N 16.618 6.981 9.229 2.379 1.559 1.287 H2 8KR 22 8KR H3 H3 H 0 1 N N N 15.379 4.836 9.577 4.681 1.899 2.087 H3 8KR 23 8KR H4 H4 H 0 1 N N N 14.096 4.454 11.614 6.547 0.701 1.020 H4 8KR 24 8KR H5 H5 H 0 1 N N N 13.932 6.165 13.321 6.117 -0.841 -0.849 H5 8KR 25 8KR H6 H6 H 0 1 N N N 14.117 9.157 13.164 3.797 -0.924 -2.917 H6 8KR 26 8KR H7 H7 H 0 1 N N N 14.876 8.007 14.316 4.491 -2.259 -1.966 H7 8KR 27 8KR H8 H8 H 0 1 N N N 15.894 9.188 13.423 2.750 -1.902 -1.861 H8 8KR 28 8KR H9 H9 H 0 1 N N N 14.204 9.759 11.136 -0.819 -0.185 -1.253 H9 8KR 29 8KR H10 H10 H 0 1 N N N 15.272 12.548 10.780 -1.482 1.293 1.189 H10 8KR 30 8KR H11 H11 H 0 1 N N N 12.557 11.561 11.666 -1.460 -1.006 2.010 H11 8KR 31 8KR H12 H12 H 0 1 N N N 13.960 11.403 12.777 -3.151 -0.469 1.865 H12 8KR 32 8KR H13 H13 H 0 1 N N N 12.976 13.986 11.614 -1.670 -2.040 -0.289 H13 8KR 33 8KR H14 H14 H 0 1 N N N 14.173 15.048 13.484 -3.666 -2.988 1.816 H14 8KR 34 8KR H15 H15 H 0 1 N N N 14.801 13.447 14.004 -3.009 -3.976 0.490 H15 8KR 35 8KR H16 H16 H 0 1 N N N 15.299 14.136 12.422 -1.931 -3.385 1.778 H16 8KR 36 8KR H17 H17 H 0 1 N N N 12.031 14.447 13.822 -3.492 -0.789 -1.233 H17 8KR 37 8KR H18 H18 H 0 1 N N N 11.234 13.047 13.028 -4.097 -2.448 -1.008 H18 8KR 38 8KR H19 H19 H 0 1 N N N 12.428 12.774 14.342 -4.555 -1.170 0.143 H19 8KR 39 8KR H20 H20 H 0 1 N N N 14.680 13.634 9.021 -4.186 1.340 1.185 H20 8KR 40 8KR H21 H21 H 0 1 N N N 12.500 12.556 7.553 -5.942 2.092 -0.085 H21 8KR 41 # 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 8KR O3 N3 SING N N 1 8KR N3 C14 SING N N 2 8KR O2 C14 DOUB N N 3 8KR C14 C9 SING N N 4 8KR C C4 DOUB Y N 5 8KR C CA SING Y N 6 8KR C4 CD1 SING Y N 7 8KR O1 C1 DOUB N N 8 8KR C9 N2 SING N N 9 8KR C9 C10 SING N N 10 8KR C1 N SING N N 11 8KR C1 N2 SING N N 12 8KR N CA SING N N 13 8KR CA CB DOUB Y N 14 8KR CD1 CG1 DOUB Y N 15 8KR C10 C11 SING N N 16 8KR CB CG1 SING Y N 17 8KR CB CG2 SING N N 18 8KR C11 C12 SING N N 19 8KR C11 C13 SING N N 20 8KR N H1 SING N N 21 8KR C H2 SING N N 22 8KR C4 H3 SING N N 23 8KR CD1 H4 SING N N 24 8KR CG1 H5 SING N N 25 8KR CG2 H6 SING N N 26 8KR CG2 H7 SING N N 27 8KR CG2 H8 SING N N 28 8KR N2 H9 SING N N 29 8KR C9 H10 SING N N 30 8KR C10 H11 SING N N 31 8KR C10 H12 SING N N 32 8KR C11 H13 SING N N 33 8KR C12 H14 SING N N 34 8KR C12 H15 SING N N 35 8KR C12 H16 SING N N 36 8KR C13 H17 SING N N 37 8KR C13 H18 SING N N 38 8KR C13 H19 SING N N 39 8KR N3 H20 SING N N 40 8KR O3 H21 SING N N 41 # 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 8KR InChI InChI 1.03 "InChI=1S/C14H21N3O3/c1-9(2)8-12(13(18)17-20)16-14(19)15-11-7-5-4-6-10(11)3/h4-7,9,12,20H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1" 8KR InChIKey InChI 1.03 YFYYARIPVYPKOB-GFCCVEGCSA-N 8KR SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](NC(=O)Nc1ccccc1C)C(=O)NO" 8KR SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)Nc1ccccc1C)C(=O)NO" 8KR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1NC(=O)N[C@H](CC(C)C)C(=O)NO" 8KR SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1NC(=O)NC(CC(C)C)C(=O)NO" # 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 8KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-4-methyl-2-[(2-methylphenyl)carbamoylamino]-~{N}-oxidanyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8KR "Create component" 2017-07-26 PDBJ 8KR "Initial release" 2018-08-01 RCSB #