data_VAH # _chem_comp.id VAH _chem_comp.name "(3R)-3-hydroxy-L-norvaline" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O3" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms L-3-Hydroxynorvaline _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-16 _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 133.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VAH _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 3AJR _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 VAH C C C 0 1 N N N Y N Y 24.777 -1.329 -10.724 1.661 -0.179 0.123 C VAH 1 VAH N N N 0 1 N N N Y Y N 26.894 -2.051 -11.713 0.267 1.805 0.282 N VAH 2 VAH O O O 0 1 N N N Y N Y 23.613 -0.892 -10.819 2.227 0.369 -0.793 O VAH 3 VAH CA CA C 0 1 N N S Y N N 25.526 -1.619 -12.027 0.374 0.390 0.663 CA VAH 4 VAH CB CB C 0 1 N N R N N N 24.804 -2.722 -12.804 -0.810 -0.386 0.082 CB VAH 5 VAH CD1 CD1 C 0 1 N N N N N N 23.976 -5.096 -12.789 -3.301 -0.576 0.054 CD1 VAH 6 VAH CG2 CG2 C 0 1 N N N N N N 24.689 -4.010 -11.984 -2.118 0.269 0.530 CG2 VAH 7 VAH OG1 OG1 O 0 1 N N N N N N 23.498 -2.270 -13.168 -0.735 -0.371 -1.345 OG1 VAH 8 VAH OXT OXT O 0 1 N Y N Y N Y 25.402 -1.549 -9.660 2.176 -1.298 0.657 OXT VAH 9 VAH H H H 0 1 N N N Y Y N 27.387 -2.242 -12.562 1.002 2.350 0.707 H VAH 10 VAH H2 H2 H 0 1 N Y N Y Y N 27.365 -1.327 -11.210 0.272 1.911 -0.721 H2 VAH 11 VAH HA HA H 0 1 N N N Y N N 25.559 -0.708 -12.642 0.366 0.305 1.750 HA VAH 12 VAH HB HB H 0 1 N N N N N N 25.395 -2.946 -13.705 -0.779 -1.416 0.437 HB VAH 13 VAH HD11 HD11 H 0 0 N N N N N N 23.903 -6.012 -12.185 -3.283 -0.646 -1.033 HD1 VAH 14 VAH HD12 HD12 H 0 0 N N N N N N 22.966 -4.751 -13.056 -3.229 -1.576 0.483 HD2 VAH 15 VAH HD13 HD13 H 0 0 N N N N N N 24.546 -5.306 -13.706 -4.233 -0.110 0.374 HD3 VAH 16 VAH HG21 HG21 H 0 0 N N N N N N 25.698 -4.361 -11.720 -2.135 0.339 1.618 HG1 VAH 17 VAH HG22 HG22 H 0 0 N N N N N N 24.115 -3.804 -11.069 -2.190 1.269 0.101 HG2 VAH 18 VAH HOG1 HOG1 H 0 0 N N N N N N 23.165 -1.687 -12.496 -0.757 0.515 -1.731 HOG1 VAH 19 VAH HXT HXT H 0 1 N Y N Y N Y 24.851 -1.331 -8.918 3.001 -1.628 0.275 HXT VAH 20 # 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 VAH CA C SING N N 1 VAH O C DOUB N N 2 VAH C OXT SING N N 3 VAH CA N SING N N 4 VAH N H SING N N 5 VAH N H2 SING N N 6 VAH CB CA SING N N 7 VAH CA HA SING N N 8 VAH OG1 CB SING N N 9 VAH CB CG2 SING N N 10 VAH CB HB SING N N 11 VAH CD1 CG2 SING N N 12 VAH CD1 HD11 SING N N 13 VAH CD1 HD12 SING N N 14 VAH CD1 HD13 SING N N 15 VAH CG2 HG21 SING N N 16 VAH CG2 HG22 SING N N 17 VAH OG1 HOG1 SING N N 18 VAH OXT HXT SING N N 19 # 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 VAH SMILES ACDLabs 12.01 "O=C(O)C(N)C(O)CC" VAH SMILES_CANONICAL CACTVS 3.370 "CC[C@@H](O)[C@H](N)C(O)=O" VAH SMILES CACTVS 3.370 "CC[CH](O)[CH](N)C(O)=O" VAH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H]([C@@H](C(=O)O)N)O" VAH SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C(C(=O)O)N)O" VAH InChI InChI 1.03 "InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4+/m1/s1" VAH InChIKey InChI 1.03 LGVJIYCMHMKTPB-DMTCNVIQSA-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 VAH "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-hydroxy-L-norvaline" VAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3R)-2-azanyl-3-hydroxy-pentanoic 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 VAH "Create component" 2010-06-16 PDBJ VAH "Modify descriptor" 2011-06-04 RCSB VAH "Modify synonyms" 2020-06-05 PDBE VAH "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id VAH _pdbx_chem_comp_synonyms.name L-3-Hydroxynorvaline _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #