data_8N3 # _chem_comp.id 8N3 _chem_comp.name "(2R)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-N-oxidanyl-pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-07 _chem_comp.pdbx_modified_date 2018-08-03 _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 293.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8N3 _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 5Y3I _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 8N3 C1 C1 C 0 1 N N N -15.076 3.995 -10.315 6.138 2.010 -0.084 C1 8N3 1 8N3 C2 C2 C 0 1 Y N N -15.130 5.301 -11.014 5.355 0.732 0.077 C2 8N3 2 8N3 C3 C3 C 0 1 Y N N -14.399 5.558 -12.131 5.869 -0.301 0.838 C3 8N3 3 8N3 CD1 C4 C 0 1 Y N N -14.425 6.745 -12.839 5.148 -1.471 0.990 CD1 8N3 4 8N3 CG1 C5 C 0 1 Y N N -15.180 7.817 -12.466 3.914 -1.607 0.382 CG1 8N3 5 8N3 CB C6 C 0 1 Y N N -15.893 7.592 -11.289 3.401 -0.573 -0.378 CB 8N3 6 8N3 CA C7 C 0 1 N N N -16.854 8.611 -10.745 2.055 -0.721 -1.040 CA 8N3 7 8N3 N N1 N 0 1 N N N -16.591 9.971 -10.699 1.008 -0.247 -0.132 N 8N3 8 8N3 C8 C8 C 0 1 N N N -15.292 10.398 -10.814 -0.283 -0.285 -0.514 C8 8N3 9 8N3 O O1 O 0 1 N N N -14.229 9.845 -10.926 -0.580 -0.712 -1.613 O 8N3 10 8N3 N2 N2 N 0 1 N N N -15.459 11.690 -10.757 -1.247 0.151 0.322 N2 8N3 11 8N3 C9 C9 C 0 1 N N R -14.246 12.098 -10.723 -2.651 0.111 -0.094 C9 8N3 12 8N3 C10 C10 C 0 1 N N N -13.552 12.013 -12.007 -3.442 1.167 0.679 C10 8N3 13 8N3 C11 C11 C 0 1 N N N -13.337 13.414 -12.408 -2.940 2.561 0.298 C11 8N3 14 8N3 C12 C12 C 0 1 N N N -14.616 14.067 -12.989 -3.264 2.836 -1.172 C12 8N3 15 8N3 C13 C13 C 0 1 N N N -12.202 13.394 -13.403 -3.628 3.609 1.176 C13 8N3 16 8N3 C14 C14 C 0 1 N N N -13.598 11.955 -9.392 -3.221 -1.254 0.193 C14 8N3 17 8N3 O2 O2 O 0 1 N N N -12.872 11.031 -9.074 -2.523 -2.109 0.696 O2 8N3 18 8N3 N3 N3 N 0 1 N N N -13.917 13.077 -8.727 -4.506 -1.525 -0.108 N3 8N3 19 8N3 O3 O3 O 0 1 N N N -13.177 13.269 -7.599 -5.042 -2.808 0.162 O3 8N3 20 8N3 CG2 C15 C 0 1 Y N N -15.912 6.369 -10.600 4.121 0.596 -0.531 CG2 8N3 21 8N3 H1 H1 H 0 1 N N N -14.282 4.018 -9.554 5.872 2.702 0.714 H1 8N3 22 8N3 H2 H2 H 0 1 N N N -16.043 3.799 -9.829 7.205 1.791 -0.035 H2 8N3 23 8N3 H3 H3 H 0 1 N N N -14.863 3.198 -11.043 5.904 2.460 -1.049 H3 8N3 24 8N3 H4 H4 H 0 1 N N N -13.749 4.775 -12.493 6.833 -0.195 1.313 H4 8N3 25 8N3 H5 H5 H 0 1 N N N -13.819 6.827 -13.729 5.549 -2.279 1.584 H5 8N3 26 8N3 H6 H6 H 0 1 N N N -15.221 8.742 -13.023 3.352 -2.522 0.501 H6 8N3 27 8N3 H7 H7 H 0 1 N N N -17.773 8.504 -11.341 2.035 -0.132 -1.957 H7 8N3 28 8N3 H8 H8 H 0 1 N N N -17.053 8.310 -9.706 1.881 -1.771 -1.279 H8 8N3 29 8N3 H9 H9 H 0 1 N N N -17.335 10.629 -10.584 1.245 0.093 0.745 H9 8N3 30 8N3 H10 H10 H 0 1 N N N -16.307 12.220 -10.743 -1.010 0.492 1.198 H10 8N3 31 8N3 H11 H11 H 0 1 N N N -14.416 13.185 -10.702 -2.720 0.316 -1.163 H11 8N3 32 8N3 H12 H12 H 0 1 N N N -14.171 11.488 -12.749 -4.501 1.082 0.432 H12 8N3 33 8N3 H13 H13 H 0 1 N N N -12.591 11.490 -11.895 -3.306 1.012 1.750 H13 8N3 34 8N3 H14 H14 H 0 1 N N N -13.024 13.996 -11.529 -1.862 2.613 0.448 H14 8N3 35 8N3 H15 H15 H 0 1 N N N -15.411 14.058 -12.229 -4.342 2.784 -1.322 H15 8N3 36 8N3 H16 H16 H 0 1 N N N -14.398 15.106 -13.279 -2.906 3.829 -1.444 H16 8N3 37 8N3 H17 H17 H 0 1 N N N -14.947 13.502 -13.873 -2.774 2.090 -1.797 H17 8N3 38 8N3 H18 H18 H 0 1 N N N -11.320 12.922 -12.945 -3.392 3.417 2.223 H18 8N3 39 8N3 H19 H19 H 0 1 N N N -12.504 12.821 -14.292 -3.275 4.603 0.900 H19 8N3 40 8N3 H20 H20 H 0 1 N N N -11.955 14.425 -13.698 -4.707 3.553 1.031 H20 8N3 41 8N3 H21 H21 H 0 1 N N N -14.629 13.711 -9.030 -5.064 -0.841 -0.510 H21 8N3 42 8N3 H22 H22 H 0 1 N N N -12.600 12.526 -7.468 -5.970 -2.907 -0.088 H22 8N3 43 8N3 H23 H23 H 0 1 N N N -16.546 6.258 -9.733 3.718 1.406 -1.121 H23 8N3 44 # 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 8N3 C13 C11 SING N N 1 8N3 C12 C11 SING N N 2 8N3 CD1 CG1 DOUB Y N 3 8N3 CD1 C3 SING Y N 4 8N3 CG1 CB SING Y N 5 8N3 C11 C10 SING N N 6 8N3 C3 C2 DOUB Y N 7 8N3 C10 C9 SING N N 8 8N3 CB CA SING N N 9 8N3 CB CG2 DOUB Y N 10 8N3 C2 CG2 SING Y N 11 8N3 C2 C1 SING N N 12 8N3 O C8 DOUB N N 13 8N3 C8 N2 SING N N 14 8N3 C8 N SING N N 15 8N3 N2 C9 SING N N 16 8N3 CA N SING N N 17 8N3 C9 C14 SING N N 18 8N3 C14 O2 DOUB N N 19 8N3 C14 N3 SING N N 20 8N3 N3 O3 SING N N 21 8N3 C1 H1 SING N N 22 8N3 C1 H2 SING N N 23 8N3 C1 H3 SING N N 24 8N3 C3 H4 SING N N 25 8N3 CD1 H5 SING N N 26 8N3 CG1 H6 SING N N 27 8N3 CA H7 SING N N 28 8N3 CA H8 SING N N 29 8N3 N H9 SING N N 30 8N3 N2 H10 SING N N 31 8N3 C9 H11 SING N N 32 8N3 C10 H12 SING N N 33 8N3 C10 H13 SING N N 34 8N3 C11 H14 SING N N 35 8N3 C12 H15 SING N N 36 8N3 C12 H16 SING N N 37 8N3 C12 H17 SING N N 38 8N3 C13 H18 SING N N 39 8N3 C13 H19 SING N N 40 8N3 C13 H20 SING N N 41 8N3 N3 H21 SING N N 42 8N3 O3 H22 SING N N 43 8N3 CG2 H23 SING N N 44 # 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 8N3 InChI InChI 1.03 "InChI=1S/C15H23N3O3/c1-10(2)7-13(14(19)18-21)17-15(20)16-9-12-6-4-5-11(3)8-12/h4-6,8,10,13,21H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1" 8N3 InChIKey InChI 1.03 XSZYRFNGBBJUNJ-CYBMUJFWSA-N 8N3 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](NC(=O)NCc1cccc(C)c1)C(=O)NO" 8N3 SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)NCc1cccc(C)c1)C(=O)NO" 8N3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)CNC(=O)N[C@H](CC(C)C)C(=O)NO" 8N3 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)CNC(=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 8N3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-~{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 8N3 "Create component" 2017-08-07 PDBJ 8N3 "Initial release" 2018-08-08 RCSB #