data_HTN # _chem_comp.id HTN _chem_comp.name "(3R)-3-hydroxy-N-methyl-D-asparagine" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-03 _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 162.144 _chem_comp.one_letter_code N _chem_comp.three_letter_code HTN _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 2RPL _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.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 HTN O O O 0 1 N N N Y N Y -4.845 -4.055 -1.491 -2.923 -0.464 -0.475 O HTN 1 HTN C C C 0 1 N N N Y N Y -3.685 -3.703 -1.246 -2.190 0.399 -0.054 C HTN 2 HTN CE CE C 0 1 N N N N N N -1.730 -7.098 -5.265 3.613 1.002 -0.266 CE HTN 3 HTN N N N 0 1 N N N Y Y N -2.883 -1.748 -2.506 -0.551 -0.385 -1.668 N HTN 4 HTN CA CA C 0 1 N N R Y N N -2.763 -3.195 -2.351 -0.735 0.410 -0.446 CA HTN 5 HTN CB CB C 0 1 N N R N N N -3.019 -3.847 -3.715 0.102 -0.191 0.684 CB HTN 6 HTN OG OG O 0 1 N N N N N N -2.236 -3.185 -4.702 -0.317 -1.536 0.924 OG HTN 7 HTN CG CG C 0 1 N N N N N N -2.618 -5.327 -3.779 1.557 -0.181 0.293 CG HTN 8 HTN OD1 OD1 O 0 1 N N N N N N -2.599 -6.060 -2.792 2.151 -1.227 0.137 OD1 HTN 9 HTN ND2 ND2 N 0 1 N N N N N N -2.179 -5.746 -4.962 2.199 0.991 0.115 ND2 HTN 10 HTN OXT OXT O 0 1 N Y N Y N Y -3.159 -3.749 -0.025 -2.674 1.353 0.758 OXT HTN 11 HTN HE1 HE1 H 0 1 N N N N N N -1.617 -7.212 -6.353 4.199 0.494 0.500 HE1 HTN 12 HTN HE2 HE2 H 0 1 N N N N N N -0.763 -7.281 -4.775 3.737 0.487 -1.219 HE2 HTN 13 HTN HE3 HE3 H 0 1 N N N N N N -2.472 -7.822 -4.896 3.956 2.032 -0.362 HE3 HTN 14 HTN H H H 0 1 N N N Y Y N -2.910 -1.317 -1.604 0.405 -0.341 -1.987 H HTN 15 HTN H2 H2 H 0 1 N Y N Y Y N -2.097 -1.401 -3.017 -0.841 -1.341 -1.524 H2 HTN 16 HTN HA HA H 0 1 N N N Y N N -1.749 -3.472 -2.028 -0.416 1.436 -0.629 HA HTN 17 HTN HB3 HB3 H 0 1 N N N N N N -4.103 -3.765 -3.886 -0.035 0.399 1.591 HB3 HTN 18 HTN HOG HOG H 0 1 N N N N N N -2.763 -3.037 -5.478 -0.224 -2.120 0.159 HOG HTN 19 HTN HD22 HD22 H 0 0 N N N N N N -2.155 -5.077 -5.705 1.724 1.828 0.240 HD22 HTN 20 HTN HXT HXT H 0 1 N Y N Y N Y -3.805 -4.083 0.586 -3.614 1.307 0.978 HXT HTN 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 HTN O C DOUB N N 1 HTN C CA SING N N 2 HTN C OXT SING N N 3 HTN CE ND2 SING N N 4 HTN N CA SING N N 5 HTN CA CB SING N N 6 HTN CB OG SING N N 7 HTN CB CG SING N N 8 HTN CG OD1 DOUB N N 9 HTN CG ND2 SING N N 10 HTN CE HE1 SING N N 11 HTN CE HE2 SING N N 12 HTN CE HE3 SING N N 13 HTN N H SING N N 14 HTN N H2 SING N N 15 HTN CA HA SING N N 16 HTN CB HB3 SING N N 17 HTN OG HOG SING N N 18 HTN ND2 HD22 SING N N 19 HTN OXT HXT 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 HTN SMILES ACDLabs 10.04 "O=C(NC)C(O)C(C(=O)O)N" HTN SMILES_CANONICAL CACTVS 3.341 "CNC(=O)[C@H](O)[C@@H](N)C(O)=O" HTN SMILES CACTVS 3.341 "CNC(=O)[CH](O)[CH](N)C(O)=O" HTN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC(=O)[C@@H]([C@H](C(=O)O)N)O" HTN SMILES "OpenEye OEToolkits" 1.5.0 "CNC(=O)C(C(C(=O)O)N)O" HTN InChI InChI 1.03 "InChI=1S/C5H10N2O4/c1-7-4(9)3(8)2(6)5(10)11/h2-3,8H,6H2,1H3,(H,7,9)(H,10,11)/t2-,3-/m1/s1" HTN InChIKey InChI 1.03 GZWUZRUMLUBXRQ-PWNYCUMCSA-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 HTN "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-hydroxy-N-methyl-D-asparagine" HTN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-2-amino-3-hydroxy-4-methylamino-4-oxo-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HTN "Create component" 2008-06-03 PDBJ HTN "Modify descriptor" 2011-06-04 RCSB HTN "Modify backbone" 2023-11-03 PDBE #