data_VOL # _chem_comp.id VOL _chem_comp.name L-VALINOL _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-26 _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 103.163 _chem_comp.one_letter_code X _chem_comp.three_letter_code VOL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1M24 _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 VOL N N N 0 1 N N N Y Y N 9.817 8.445 3.235 -1.177 -0.900 -0.198 N VOL 1 VOL CA CA C 0 1 N N S Y N N 10.698 9.460 2.757 -0.383 0.335 -0.213 CA VOL 2 VOL CB CB C 0 1 N N N N N N 10.418 10.769 3.317 0.364 0.477 1.113 CB VOL 3 VOL CG1 CG1 C 0 1 N N N N N N 11.211 11.932 2.739 -0.643 0.533 2.263 CG1 VOL 4 VOL CG2 CG2 C 0 1 N N N N N N 8.947 11.146 3.384 1.293 -0.722 1.306 CG2 VOL 5 VOL C CH2 C 0 1 N N N Y N Y 12.073 9.008 2.495 0.623 0.280 -1.363 CH2 VOL 6 VOL O OH O 0 1 N N N Y N Y 12.288 7.848 1.824 -0.074 0.147 -2.603 OH VOL 7 VOL H HN1 H 0 1 N N N Y Y N 9.767 8.382 4.091 -0.527 -1.661 -0.069 HN1 VOL 8 VOL H2 HN2 H 0 1 N Y N Y Y N 8.843 8.706 3.078 -1.751 -0.866 0.630 HN2 VOL 9 VOL HA HA H 0 1 N N N Y N N 10.366 9.576 1.842 -1.045 1.190 -0.351 HA VOL 10 VOL HB HB H 0 1 N N N N N N 10.705 10.708 4.253 0.953 1.394 1.102 HB VOL 11 VOL HG1 HG1 H 0 1 N N N N N N 11.026 12.727 3.243 -0.110 0.634 3.208 HG1 VOL 12 VOL HG2 HG2 H 0 1 N N N N N N 10.958 12.067 1.823 -1.305 1.388 2.125 HG2 VOL 13 VOL HG3 HG3 H 0 1 N N N N N N 12.149 11.734 2.786 -1.232 -0.384 2.274 HG3 VOL 14 VOL H21 H21 H 0 1 N N N N N N 8.731 12.151 3.814 0.704 -1.639 1.317 H21 VOL 15 VOL H22 H22 H 0 1 N N N N N N 8.481 11.053 2.374 2.010 -0.762 0.487 H22 VOL 16 VOL H23 H23 H 0 1 N N N N N N 8.375 10.363 3.935 1.825 -0.621 2.252 H23 VOL 17 VOL HH1 HH1 H 0 1 N Y N Y N Y 12.521 9.714 2.003 1.285 -0.575 -1.226 HH1 VOL 18 VOL HH2 HH2 H 0 1 N Y N Y N Y 12.521 8.934 3.352 1.212 1.197 -1.375 HH2 VOL 19 VOL HH HH H 0 1 N N N Y N Y 11.847 7.248 2.168 0.595 0.116 -3.299 HH VOL 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 VOL N CA SING N N 1 VOL N H SING N N 2 VOL N H2 SING N N 3 VOL CA CB SING N N 4 VOL CA C SING N N 5 VOL CA HA SING N N 6 VOL CB CG1 SING N N 7 VOL CB CG2 SING N N 8 VOL CB HB SING N N 9 VOL CG1 HG1 SING N N 10 VOL CG1 HG2 SING N N 11 VOL CG1 HG3 SING N N 12 VOL CG2 H21 SING N N 13 VOL CG2 H22 SING N N 14 VOL CG2 H23 SING N N 15 VOL C O SING N N 16 VOL C HH1 SING N N 17 VOL C HH2 SING N N 18 VOL O HH 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 VOL SMILES ACDLabs 10.04 "OCC(N)C(C)C" VOL SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](N)CO" VOL SMILES CACTVS 3.341 "CC(C)[CH](N)CO" VOL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](CO)N" VOL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(CO)N" VOL InChI InChI 1.03 "InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1" VOL InChIKey InChI 1.03 NWYYWIJOWOLJNR-RXMQYKEDSA-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 VOL "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-3-methylbutan-1-ol" VOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-methyl-butan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VOL "Create component" 2002-06-26 RCSB VOL "Modify descriptor" 2011-06-04 RCSB VOL "Modify backbone" 2023-11-03 PDBE #