data_1HB # _chem_comp.id 1HB _chem_comp.name "(4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N,N-dimethyl-L-glutamine aldehyde, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-04 _chem_comp.pdbx_modified_date 2023-11-03 _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 160.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1HB _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 4INH _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 1HB C C C 0 1 N N N Y N Y 17.191 24.728 33.921 3.301 -0.719 0.125 C 1HB 1 1HB CD CD C 0 1 N N N N N N 16.196 20.122 32.107 -1.663 -0.395 -0.017 CD 1HB 2 1HB CG CG C 0 1 N N N N N N 16.274 21.006 33.335 -0.386 0.384 0.163 CG 1HB 3 1HB N N N 0 1 N N N Y Y N 15.483 23.285 35.229 2.233 1.230 -0.904 N 1HB 4 1HB OE1 OE1 O 0 1 N N N N N N 15.822 20.568 31.022 -1.620 -1.583 -0.260 OE1 1HB 5 1HB NE2 NE2 N 0 1 N N N N N N 16.651 18.879 32.288 -2.853 0.228 0.091 NE2 1HB 6 1HB CH1 CH1 C 0 1 N N N N N N 17.064 18.459 33.647 -4.095 -0.530 -0.084 CH1 1HB 7 1HB CH2 CH2 C 0 1 N N N N N N 16.628 17.918 31.161 -2.905 1.662 0.384 CH2 1HB 8 1HB CA CA C 0 1 N N S Y N N 16.581 23.331 34.216 2.109 0.238 0.173 CA 1HB 9 1HB CB CB C 0 1 N N N N N N 16.335 22.504 32.931 0.812 -0.553 -0.010 CB 1HB 10 1HB O O O 0 1 N N N Y N Y 17.378 25.563 34.826 4.502 0.001 0.411 O 1HB 11 1HB H1 H1 H 0 1 N N N N N N 15.384 20.836 33.959 -0.336 1.178 -0.583 H1 1HB 12 1HB H3 H2 H 0 1 N N N N N N 17.178 20.750 33.908 -0.364 0.821 1.161 H2 1HB 13 1HB H H3 H 0 1 N N N Y Y N 15.733 23.846 36.018 2.252 0.782 -1.807 H3 1HB 14 1HB H2 H4 H 0 1 N Y N Y Y N 14.640 23.638 34.823 1.492 1.913 -0.854 H4 1HB 15 1HB H6 H6 H 0 1 N N N N N N 17.010 19.320 34.330 -4.419 -0.924 0.879 H6 1HB 16 1HB H7 H7 H 0 1 N N N N N N 16.393 17.665 34.005 -4.867 0.126 -0.487 H7 1HB 17 1HB H8 H8 H 0 1 N N N N N N 18.096 18.080 33.616 -3.923 -1.355 -0.775 H8 1HB 18 1HB H9 H9 H 0 1 N N N N N N 17.038 16.953 31.493 -2.902 2.224 -0.551 H9 1HB 19 1HB H10 H10 H 0 1 N N N N N N 15.592 17.778 30.820 -3.816 1.887 0.939 H10 1HB 20 1HB H11 H11 H 0 1 N N N N N N 17.237 18.310 30.333 -2.037 1.943 0.979 H11 1HB 21 1HB HA H12 H 0 1 N N N Y N N 17.408 22.795 34.705 2.091 0.748 1.136 H12 1HB 22 1HB H13 H13 H 0 1 N N N N N N 17.157 22.666 32.218 0.762 -1.346 0.736 H13 1HB 23 1HB H14 H14 H 0 1 N N N N N N 15.384 22.806 32.468 0.790 -0.990 -1.008 H14 1HB 24 1HB H15 H15 H 0 1 N N N Y N Y 17.756 26.352 34.456 5.300 -0.544 0.398 H15 1HB 25 1HB H16 H16 H 0 1 N N N Y N Y 18.173 24.546 33.460 3.165 -1.507 0.865 H16 1HB 26 1HB H17 H17 H 0 1 N N N Y N Y 16.525 25.208 33.189 3.371 -1.162 -0.869 H17 1HB 27 # 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 1HB OE1 CD DOUB N N 1 1HB CH2 NE2 SING N N 2 1HB CD NE2 SING N N 3 1HB CD CG SING N N 4 1HB NE2 CH1 SING N N 5 1HB CB CG SING N N 6 1HB CB CA SING N N 7 1HB C CA SING N N 8 1HB C O SING N N 9 1HB CA N SING N N 10 1HB CG H1 SING N N 11 1HB CG H3 SING N N 12 1HB N H SING N N 13 1HB N H2 SING N N 14 1HB CH1 H6 SING N N 15 1HB CH1 H7 SING N N 16 1HB CH1 H8 SING N N 17 1HB CH2 H9 SING N N 18 1HB CH2 H10 SING N N 19 1HB CH2 H11 SING N N 20 1HB CA HA SING N N 21 1HB CB H13 SING N N 22 1HB CB H14 SING N N 23 1HB O H15 SING N N 24 1HB C H16 SING N N 25 1HB C H17 SING N N 26 # 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 1HB SMILES ACDLabs 12.01 "O=C(N(C)C)CCC(N)CO" 1HB InChI InChI 1.03 "InChI=1S/C7H16N2O2/c1-9(2)7(11)4-3-6(8)5-10/h6,10H,3-5,8H2,1-2H3/t6-/m0/s1" 1HB InChIKey InChI 1.03 MLUJTSZAHCOXIF-LURJTMIESA-N 1HB SMILES_CANONICAL CACTVS 3.370 "CN(C)C(=O)CC[C@H](N)CO" 1HB SMILES CACTVS 3.370 "CN(C)C(=O)CC[CH](N)CO" 1HB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)C(=O)CC[C@@H](CO)N" 1HB SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)C(=O)CCC(CO)N" # 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 1HB "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide" 1HB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-azanyl-N,N-dimethyl-5-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 1HB "Create component" 2013-02-04 RCSB 1HB "Initial release" 2013-02-15 RCSB 1HB "Modify synonyms" 2020-06-05 PDBE 1HB "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1HB _pdbx_chem_comp_synonyms.name "N,N-dimethyl-L-glutamine aldehyde, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #