data_B1B # _chem_comp.id B1B _chem_comp.name "(2S)-2-[(2-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 2017-07-26 _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 313.780 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B1B _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 5Y1K _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 B1B CL1 CL1 CL 0 0 N N N 11.226 12.719 17.717 3.045 -2.003 -0.656 CL1 B1B 1 B1B CG1 C1 C 0 1 Y N N 12.417 11.689 17.115 3.896 -0.531 -0.308 CG1 B1B 2 B1B CD1 C2 C 0 1 Y N N 12.644 10.545 17.860 5.116 -0.278 -0.909 CD1 B1B 3 B1B C3 C3 C 0 1 Y N N 13.585 9.623 17.476 5.793 0.894 -0.632 C3 B1B 4 B1B C4 C4 C 0 1 Y N N 14.262 9.934 16.324 5.252 1.814 0.246 C4 B1B 5 B1B CG2 C5 C 0 1 Y N N 14.008 11.089 15.609 4.033 1.562 0.848 CG2 B1B 6 B1B CB C6 C 0 1 Y N N 13.072 12.058 15.959 3.352 0.393 0.566 CB B1B 7 B1B CA C7 C 0 1 N N N 12.743 13.319 15.133 2.023 0.119 1.222 CA B1B 8 B1B N N1 N 0 1 N N N 12.694 12.807 13.752 0.947 0.325 0.250 N B1B 9 B1B C8 C8 C 0 1 N N N 13.680 13.013 12.783 -0.337 0.136 0.615 C8 B1B 10 B1B O O1 O 0 1 N N N 14.572 13.875 12.844 -0.601 -0.205 1.752 O B1B 11 B1B N2 N2 N 0 1 N N N 13.508 12.117 11.752 -1.327 0.326 -0.280 N2 B1B 12 B1B C9 C9 C 0 1 N N S 14.431 11.859 10.692 -2.722 0.121 0.118 C9 B1B 13 B1B C10 C10 C 0 1 N N N 14.856 10.509 11.146 -3.636 0.953 -0.784 C10 B1B 14 B1B C11 C11 C 0 1 N N N 16.062 9.920 10.559 -3.364 2.441 -0.553 C11 B1B 15 B1B C12 C12 C 0 1 N N N 17.101 10.973 10.488 -4.188 3.269 -1.541 C12 B1B 16 B1B C13 C13 C 0 1 N N N 16.608 8.645 11.118 -3.757 2.815 0.878 C13 B1B 17 B1B C14 C14 C 0 1 N N N 13.666 11.890 9.409 -3.074 -1.338 -0.019 C14 B1B 18 B1B O2 O2 O 0 1 N N N 12.805 11.094 9.059 -2.241 -2.128 -0.410 O2 B1B 19 B1B N3 N3 N 0 1 N N N 13.971 13.047 8.787 -4.314 -1.764 0.292 N3 B1B 20 B1B O3 O3 O 0 1 N N N 13.232 13.287 7.624 -4.645 -3.135 0.164 O3 B1B 21 B1B H1 H1 H 0 1 N N N 12.071 10.375 18.759 5.539 -0.997 -1.595 H1 B1B 22 B1B H2 H2 H 0 1 N N N 13.778 8.721 18.038 6.746 1.091 -1.101 H2 B1B 23 B1B H3 H3 H 0 1 N N N 15.019 9.253 15.964 5.782 2.730 0.463 H3 B1B 24 B1B H4 H4 H 0 1 N N N 14.581 11.253 14.708 3.608 2.284 1.530 H4 B1B 25 B1B H5 H5 H 0 1 N N N 13.529 14.081 15.245 1.999 -0.911 1.577 H5 B1B 26 B1B H6 H6 H 0 1 N N N 11.774 13.745 15.431 1.886 0.797 2.065 H6 B1B 27 B1B H7 H7 H 0 1 N N N 11.893 12.270 13.488 1.158 0.598 -0.657 H7 B1B 28 B1B H8 H8 H 0 1 N N N 12.654 11.596 11.744 -1.116 0.599 -1.186 H8 B1B 29 B1B H9 H9 H 0 1 N N N 15.272 12.568 10.680 -2.854 0.431 1.154 H9 B1B 30 B1B H10 H10 H 0 1 N N N 14.024 9.820 10.938 -3.441 0.706 -1.827 H10 B1B 31 B1B H11 H11 H 0 1 N N N 15.020 10.569 12.232 -4.678 0.733 -0.548 H11 B1B 32 B1B H12 H12 H 0 1 N N N 15.803 9.692 9.514 -2.304 2.644 -0.703 H12 B1B 33 B1B H13 H13 H 0 1 N N N 16.664 11.893 10.073 -3.994 4.329 -1.376 H13 B1B 34 B1B H14 H14 H 0 1 N N N 17.489 11.174 11.498 -3.908 3.003 -2.560 H14 B1B 35 B1B H15 H15 H 0 1 N N N 17.923 10.634 9.841 -5.248 3.066 -1.390 H15 B1B 36 B1B H16 H16 H 0 1 N N N 15.810 7.889 11.155 -3.171 2.224 1.582 H16 B1B 37 B1B H17 H17 H 0 1 N N N 17.425 8.284 10.476 -3.563 3.874 1.043 H17 B1B 38 B1B H18 H18 H 0 1 N N N 16.991 8.824 12.134 -4.818 2.611 1.028 H18 B1B 39 B1B H19 H19 H 0 1 N N N 14.666 13.680 9.128 -4.980 -1.132 0.605 H19 B1B 40 B1B H20 H20 H 0 1 N N N 12.620 12.574 7.484 -5.556 -3.345 0.410 H20 B1B 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 B1B O3 N3 SING N N 1 B1B N3 C14 SING N N 2 B1B O2 C14 DOUB N N 3 B1B C14 C9 SING N N 4 B1B C12 C11 SING N N 5 B1B C11 C13 SING N N 6 B1B C11 C10 SING N N 7 B1B C9 C10 SING N N 8 B1B C9 N2 SING N N 9 B1B N2 C8 SING N N 10 B1B C8 O DOUB N N 11 B1B C8 N SING N N 12 B1B N CA SING N N 13 B1B CA CB SING N N 14 B1B CG2 CB DOUB Y N 15 B1B CG2 C4 SING Y N 16 B1B CB CG1 SING Y N 17 B1B C4 C3 DOUB Y N 18 B1B CG1 CL1 SING N N 19 B1B CG1 CD1 DOUB Y N 20 B1B C3 CD1 SING Y N 21 B1B CD1 H1 SING N N 22 B1B C3 H2 SING N N 23 B1B C4 H3 SING N N 24 B1B CG2 H4 SING N N 25 B1B CA H5 SING N N 26 B1B CA H6 SING N N 27 B1B N H7 SING N N 28 B1B N2 H8 SING N N 29 B1B C9 H9 SING N N 30 B1B C10 H10 SING N N 31 B1B C10 H11 SING N N 32 B1B C11 H12 SING N N 33 B1B C12 H13 SING N N 34 B1B C12 H14 SING N N 35 B1B C12 H15 SING N N 36 B1B C13 H16 SING N N 37 B1B C13 H17 SING N N 38 B1B C13 H18 SING N N 39 B1B N3 H19 SING N N 40 B1B O3 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 B1B InChI InChI 1.03 "InChI=1S/C14H20ClN3O3/c1-9(2)7-12(13(19)18-21)17-14(20)16-8-10-5-3-4-6-11(10)15/h3-6,9,12,21H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1" B1B InChIKey InChI 1.03 GMYGHFKIKOTHED-LBPRGKRZSA-N B1B SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO" B1B SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)NCc1ccccc1Cl)C(=O)NO" B1B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NO)NC(=O)NCc1ccccc1Cl" B1B SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NO)NC(=O)NCc1ccccc1Cl" # 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 B1B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[(2-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 B1B "Create component" 2017-07-26 PDBJ B1B "Initial release" 2018-08-01 RCSB #