data_8L0 # _chem_comp.id 8L0 _chem_comp.name "(2S)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _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 313.780 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8L0 _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 5Y1Q _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 8L0 CL1 CL1 CL 0 0 N N N -15.710 8.865 13.187 5.980 -1.636 -0.072 CL1 8L0 1 8L0 CD1 C1 C 0 1 Y N N -17.374 8.314 13.054 4.974 -0.233 0.105 CD1 8L0 2 8L0 CG1 C2 C 0 1 Y N N -18.155 8.498 11.898 3.734 -0.189 -0.508 CG1 8L0 3 8L0 CB C3 C 0 1 Y N N -19.475 8.047 11.887 2.933 0.928 -0.367 CB 8L0 4 8L0 CA C4 C 0 1 N N N -20.338 8.200 10.679 1.582 0.976 -1.034 CA 8L0 5 8L0 N N1 N 0 1 N N N -21.679 8.913 10.814 0.569 0.437 -0.124 N 8L0 6 8L0 C5 C5 C 0 1 N N N -21.604 10.296 10.582 -0.721 0.380 -0.510 C5 8L0 7 8L0 O O1 O 0 1 N N N -20.577 10.929 10.429 -1.044 0.776 -1.613 O 8L0 8 8L0 N2 N2 N 0 1 N N N -22.611 11.207 10.694 -1.654 -0.116 0.327 N2 8L0 9 8L0 C6 C6 C 0 1 N N S -23.965 11.023 10.800 -3.056 -0.178 -0.092 C6 8L0 10 8L0 C7 C7 C 0 1 N N N -24.588 11.348 12.155 -3.773 -1.282 0.688 C7 8L0 11 8L0 C8 C8 C 0 1 N N N -24.659 12.681 12.870 -3.179 -2.641 0.313 C8 8L0 12 8L0 C9 C9 C 0 1 N N N -25.922 12.919 13.665 -3.809 -3.730 1.183 C9 8L0 13 8L0 C10 C10 C 0 1 N N N -24.374 13.867 12.048 -3.466 -2.934 -1.160 C10 8L0 14 8L0 C11 C11 C 0 1 N N N -24.547 11.593 9.519 -3.721 1.145 0.183 C11 8L0 15 8L0 O2 O2 O 0 1 N N N -25.404 10.977 8.929 -3.087 2.051 0.681 O2 8L0 16 8L0 N3 N3 N 0 1 N N N -24.174 12.783 8.990 -5.022 1.323 -0.123 N3 8L0 17 8L0 O3 O3 O 0 1 N N N -24.953 13.149 7.868 -5.647 2.567 0.135 O3 8L0 18 8L0 CG2 C12 C 0 1 Y N N -19.982 7.390 13.004 3.370 2.002 0.386 CG2 8L0 19 8L0 C13 C13 C 0 1 Y N N -19.209 7.197 14.142 4.609 1.959 0.998 C13 8L0 20 8L0 C14 C14 C 0 1 Y N N -17.909 7.666 14.160 5.409 0.840 0.862 C14 8L0 21 8L0 H1 H1 H 0 1 N N N -17.737 8.983 11.028 3.392 -1.028 -1.096 H1 8L0 22 8L0 H2 H2 H 0 1 N N N -20.548 7.188 10.302 1.336 2.009 -1.282 H2 8L0 23 8L0 H3 H3 H 0 1 N N N -19.752 8.755 9.932 1.606 0.379 -1.946 H3 8L0 24 8L0 H4 H4 H 0 1 N N N -22.530 8.441 11.045 0.826 0.120 0.756 H4 8L0 25 8L0 H5 H5 H 0 1 N N N -22.315 12.162 10.700 -1.396 -0.433 1.207 H5 8L0 26 8L0 H6 H6 H 0 1 N N N -24.119 9.939 10.697 -3.107 -0.396 -1.159 H6 8L0 27 8L0 H7 H7 H 0 1 N N N -25.637 11.032 12.058 -3.647 -1.112 1.757 H7 8L0 28 8L0 H8 H8 H 0 1 N N N -24.069 10.684 12.862 -4.835 -1.269 0.442 H8 8L0 29 8L0 H9 H9 H 0 1 N N N -23.854 12.644 13.619 -2.101 -2.623 0.477 H9 8L0 30 8L0 H10 H10 H 0 1 N N N -26.140 12.035 14.282 -4.886 -3.748 1.020 H10 8L0 31 8L0 H11 H11 H 0 1 N N N -25.786 13.795 14.316 -3.385 -4.699 0.916 H11 8L0 32 8L0 H12 H12 H 0 1 N N N -26.760 13.101 12.976 -3.604 -3.521 2.233 H12 8L0 33 8L0 H13 H13 H 0 1 N N N -24.454 14.772 12.668 -4.544 -2.952 -1.324 H13 8L0 34 8L0 H14 H14 H 0 1 N N N -23.356 13.793 11.638 -3.017 -2.158 -1.780 H14 8L0 35 8L0 H15 H15 H 0 1 N N N -25.098 13.923 11.222 -3.043 -3.902 -1.427 H15 8L0 36 8L0 H16 H16 H 0 1 N N N -23.429 13.342 9.353 -5.529 0.598 -0.521 H16 8L0 37 8L0 H17 H17 H 0 1 N N N -25.576 12.458 7.676 -6.580 2.598 -0.118 H17 8L0 38 8L0 H18 H18 H 0 1 N N N -20.997 7.023 12.986 2.744 2.875 0.496 H18 8L0 39 8L0 H19 H19 H 0 1 N N N -19.619 6.687 15.001 4.950 2.798 1.587 H19 8L0 40 8L0 H20 H20 H 0 1 N N N -17.303 7.527 15.043 6.375 0.804 1.344 H20 8L0 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 8L0 O3 N3 SING N N 1 8L0 O2 C11 DOUB N N 2 8L0 N3 C11 SING N N 3 8L0 C11 C6 SING N N 4 8L0 O C5 DOUB N N 5 8L0 C5 N2 SING N N 6 8L0 C5 N SING N N 7 8L0 CA N SING N N 8 8L0 CA CB SING N N 9 8L0 N2 C6 SING N N 10 8L0 C6 C7 SING N N 11 8L0 CB CG1 DOUB Y N 12 8L0 CB CG2 SING Y N 13 8L0 CG1 CD1 SING Y N 14 8L0 C10 C8 SING N N 15 8L0 C7 C8 SING N N 16 8L0 C8 C9 SING N N 17 8L0 CG2 C13 DOUB Y N 18 8L0 CD1 CL1 SING N N 19 8L0 CD1 C14 DOUB Y N 20 8L0 C13 C14 SING Y N 21 8L0 CG1 H1 SING N N 22 8L0 CA H2 SING N N 23 8L0 CA H3 SING N N 24 8L0 N H4 SING N N 25 8L0 N2 H5 SING N N 26 8L0 C6 H6 SING N N 27 8L0 C7 H7 SING N N 28 8L0 C7 H8 SING N N 29 8L0 C8 H9 SING N N 30 8L0 C9 H10 SING N N 31 8L0 C9 H11 SING N N 32 8L0 C9 H12 SING N N 33 8L0 C10 H13 SING N N 34 8L0 C10 H14 SING N N 35 8L0 C10 H15 SING N N 36 8L0 N3 H16 SING N N 37 8L0 O3 H17 SING N N 38 8L0 CG2 H18 SING N N 39 8L0 C13 H19 SING N N 40 8L0 C14 H20 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 8L0 InChI InChI 1.03 "InChI=1S/C14H20ClN3O3/c1-9(2)6-12(13(19)18-21)17-14(20)16-8-10-4-3-5-11(15)7-10/h3-5,7,9,12,21H,6,8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1" 8L0 InChIKey InChI 1.03 RWIGPNFZQZONOD-LBPRGKRZSA-N 8L0 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)NCc1cccc(Cl)c1)C(=O)NO" 8L0 SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)NCc1cccc(Cl)c1)C(=O)NO" 8L0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NO)NC(=O)NCc1cccc(c1)Cl" 8L0 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NO)NC(=O)NCc1cccc(c1)Cl" # 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 8L0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-~{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 8L0 "Create component" 2017-07-27 PDBJ 8L0 "Initial release" 2018-08-01 RCSB #