data_1HD # _chem_comp.id 1HD _chem_comp.name "N-[(2S)-2-amino-3-hydroxypropyl]acetamide" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-05 _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 132.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1HD _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 4IMQ _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 1HD C C C 0 1 N N N Y N Y -39.158 -35.325 10.108 2.527 -0.729 -0.085 C 1HD 1 1HD CD CD C 0 1 N N N N N N -37.055 -32.385 13.620 -2.358 -0.114 0.029 CD 1HD 2 1HD N N N 0 1 N N N Y Y N -37.946 -36.262 12.096 1.393 1.390 -0.555 N 1HD 3 1HD OE1 OE1 O 0 1 N N N N N N -36.253 -31.779 12.933 -2.554 -1.259 -0.319 OE1 1HD 4 1HD CA CA C 0 1 N N S Y N N -38.564 -35.080 11.548 1.342 0.172 0.266 CA 1HD 5 1HD CB CB C 0 1 N N N N N N -37.550 -33.907 11.794 0.035 -0.573 -0.009 CB 1HD 6 1HD C1 C1 C 0 1 N N N N N N -37.164 -32.029 15.121 -3.523 0.814 0.257 C1 1HD 7 1HD N1 N1 N 0 1 N N N N N N -37.630 -33.519 13.209 -1.098 0.329 0.212 N1 1HD 8 1HD O O1 O 0 1 N N N Y N Y -37.618 -35.028 9.217 3.746 -0.079 0.281 O1 1HD 9 1HD H H1 H 0 1 N N N Y Y N -37.585 -36.059 13.006 1.350 1.165 -1.538 H1 1HD 10 1HD H2 H2 H 0 1 N Y N Y Y N -38.625 -36.993 12.162 0.658 2.031 -0.297 H2 1HD 11 1HD HA H4 H 0 1 N N N Y N N -39.432 -34.852 12.184 1.391 0.443 1.321 H4 1HD 12 1HD H5 H5 H 0 1 N N N N N N -36.529 -34.241 11.557 0.025 -0.921 -1.042 H5 1HD 13 1HD H6 H6 H 0 1 N N N N N N -37.812 -33.049 11.157 -0.045 -1.428 0.663 H6 1HD 14 1HD H7 H7 H 0 1 N N N N N N -36.451 -31.226 15.361 -3.845 0.746 1.296 H7 1HD 15 1HD H8 H8 H 0 1 N N N N N N -38.187 -31.690 15.344 -3.221 1.838 0.037 H8 1HD 16 1HD H9 H9 H 0 1 N N N N N N -36.932 -32.918 15.726 -4.347 0.531 -0.398 H9 1HD 17 1HD H10 H10 H 0 1 N N N N N N -38.113 -34.102 13.862 -0.941 1.245 0.491 H10 1HD 18 1HD H11 H11 H 0 1 N N N Y N Y -37.766 -35.131 8.284 4.540 -0.594 0.087 H11 1HD 19 1HD H12 H12 H 0 1 N N N Y N Y -39.537 -36.349 9.973 2.441 -1.671 0.459 H12 1HD 20 1HD H13 H13 H 0 1 N N N Y N Y -39.947 -34.605 9.845 2.528 -0.928 -1.156 H13 1HD 21 # 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 1HD C CA SING N N 1 1HD CA CB SING N N 2 1HD CA N SING N N 3 1HD CB N1 SING N N 4 1HD OE1 CD DOUB N N 5 1HD N1 CD SING N N 6 1HD CD C1 SING N N 7 1HD C O SING N N 8 1HD N H SING N N 9 1HD N H2 SING N N 10 1HD CA HA SING N N 11 1HD CB H5 SING N N 12 1HD CB H6 SING N N 13 1HD C1 H7 SING N N 14 1HD C1 H8 SING N N 15 1HD C1 H9 SING N N 16 1HD N1 H10 SING N N 17 1HD O H11 SING N N 18 1HD C H12 SING N N 19 1HD C H13 SING N N 20 # 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 1HD SMILES ACDLabs 12.01 "O=C(NCC(N)CO)C" 1HD InChI InChI 1.03 "InChI=1S/C5H12N2O2/c1-4(9)7-2-5(6)3-8/h5,8H,2-3,6H2,1H3,(H,7,9)/t5-/m0/s1" 1HD InChIKey InChI 1.03 FGWRNRQRNIHEGV-YFKPBYRVSA-N 1HD SMILES_CANONICAL CACTVS 3.370 "CC(=O)NC[C@H](N)CO" 1HD SMILES CACTVS 3.370 "CC(=O)NC[CH](N)CO" 1HD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)NC[C@@H](CO)N" 1HD SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NCC(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 1HD "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-amino-3-hydroxypropyl]acetamide" 1HD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-2-azanyl-3-oxidanyl-propyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1HD "Create component" 2013-02-05 RCSB 1HD "Initial release" 2013-02-15 RCSB 1HD "Modify backbone" 2023-11-03 PDBE #