data_DIV # _chem_comp.id DIV _chem_comp.name D-ISOVALINE _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 117.146 _chem_comp.one_letter_code V _chem_comp.three_letter_code DIV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JOH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DIV N N N 0 1 N N N Y Y N -4.148 11.862 7.933 0.419 1.403 -0.780 N DIV 1 DIV CA CA C 0 1 N N R Y N N -5.419 11.605 8.616 0.231 0.232 0.088 CA DIV 2 DIV CB1 CB1 C 0 1 N N N N N N -6.309 10.714 7.757 1.193 -0.879 -0.339 CB1 DIV 3 DIV CG1 CG1 C 0 1 N N N N N N -5.691 9.373 7.401 2.634 -0.380 -0.219 CG1 DIV 4 DIV CB2 CB2 C 0 1 N N N N N N -5.067 10.879 9.967 0.516 0.623 1.539 CB2 DIV 5 DIV C C C 0 1 N N N Y N Y -6.229 12.824 8.969 -1.189 -0.259 -0.031 C DIV 6 DIV O O O 0 1 N N N Y N Y -7.475 12.754 8.957 -1.426 -1.442 0.031 O DIV 7 DIV OXT OXT O 0 1 N Y N Y N Y ? ? ? -2.190 0.618 -0.206 OXT DIV 8 DIV H 1HN H 0 1 N N N Y Y N -4.305 11.921 6.947 1.401 1.632 -0.749 H DIV 9 DIV H2 2HN H 0 1 N Y N Y Y N -3.762 12.724 8.261 0.221 1.100 -1.722 H2 DIV 10 DIV HB11 1HB1 H 0 0 N N N N N N -7.236 10.521 8.317 0.990 -1.157 -1.374 HB11 DIV 11 DIV HB12 2HB1 H 0 0 N N N N N N -6.476 11.249 6.810 1.053 -1.747 0.304 HB12 DIV 12 DIV HG11 1HG1 H 0 0 N N N N N N -5.542 9.315 6.313 2.773 0.488 -0.862 HG11 DIV 13 DIV HG12 2HG1 H 0 0 N N N N N N -4.721 9.270 7.910 2.837 -0.102 0.816 HG12 DIV 14 DIV HG13 3HG1 H 0 0 N N N N N N -6.363 8.563 7.722 3.319 -1.172 -0.523 HG13 DIV 15 DIV HB21 1HB2 H 0 0 N N N N N N -4.985 9.796 9.791 1.543 0.978 1.625 HB21 DIV 16 DIV HB22 2HB2 H 0 0 N N N N N N -4.110 11.262 10.350 -0.169 1.414 1.844 HB22 DIV 17 DIV HB23 3HB2 H 0 0 N N N N N N -5.861 11.071 10.704 0.376 -0.246 2.183 HB23 DIV 18 DIV HXT HXT H 0 1 N Y N Y N Y ? ? ? -3.101 0.303 -0.282 HXT DIV 19 # 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 DIV N CA SING N N 1 DIV N H SING N N 2 DIV N H2 SING N N 3 DIV CA CB1 SING N N 4 DIV CA CB2 SING N N 5 DIV CA C SING N N 6 DIV CB1 CG1 SING N N 7 DIV CB1 HB11 SING N N 8 DIV CB1 HB12 SING N N 9 DIV CG1 HG11 SING N N 10 DIV CG1 HG12 SING N N 11 DIV CG1 HG13 SING N N 12 DIV CB2 HB21 SING N N 13 DIV CB2 HB22 SING N N 14 DIV CB2 HB23 SING N N 15 DIV C O DOUB N N 16 DIV C OXT SING N N 17 DIV OXT HXT SING N N 18 # 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 DIV SMILES ACDLabs 10.04 "O=C(O)C(N)(C)CC" DIV SMILES_CANONICAL CACTVS 3.341 "CC[C@@](C)(N)C(O)=O" DIV SMILES CACTVS 3.341 "CC[C](C)(N)C(O)=O" DIV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@](C)(C(=O)O)N" DIV SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)(C(=O)O)N" DIV InChI InChI 1.03 "InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1" DIV InChIKey InChI 1.03 GCHPUFAZSONQIV-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 DIV "SYSTEMATIC NAME" ACDLabs 10.04 D-isovaline DIV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-2-methyl-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 DIV "Create component" 1999-07-08 EBI DIV "Modify descriptor" 2011-06-04 RCSB DIV "Modify backbone" 2023-11-03 PDBE #