data_IPG # _chem_comp.id IPG _chem_comp.name "N-ISOPROPYL GLYCINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 N O2" _chem_comp.mon_nstd_parent_comp_id GLY _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 G _chem_comp.three_letter_code IPG _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 2SEM _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 IPG N N N 0 1 N N N Y Y N -17.099 22.847 4.047 0.398 0.124 0.550 N IPG 1 IPG CA CA C 0 1 N N N Y N N -18.536 22.640 3.930 -0.474 -0.421 -0.497 CA IPG 2 IPG C C C 0 1 N N N Y N Y -18.886 21.556 2.925 0.042 -0.004 -1.850 C IPG 3 IPG O O O 0 1 N N N Y N Y -18.035 21.158 2.124 1.036 0.677 -1.932 O IPG 4 IPG CN CN C 0 1 N N N N N N -16.733 24.191 3.590 -0.159 -0.317 1.835 CN IPG 5 IPG CG1 CG1 C 0 1 N N N N N N -17.048 24.365 2.099 0.970 -0.468 2.856 CG1 IPG 6 IPG CG2 CG2 C 0 1 N N N N N N -17.438 25.255 4.423 -1.165 0.720 2.338 CG2 IPG 7 IPG OXT OXT O 0 1 N Y N Y N Y -20.126 21.042 2.949 -0.600 -0.390 -2.963 OXT IPG 8 IPG H H H 0 1 N Y N Y Y N -16.571 22.123 3.558 0.296 1.127 0.519 H IPG 9 IPG HA3 HA1 H 0 1 N N N Y N N -18.993 22.428 4.924 -0.484 -1.509 -0.432 HA1 IPG 10 IPG HA2 HA2 H 0 1 N N N Y N N -19.061 23.594 3.690 -1.486 -0.040 -0.362 HA2 IPG 11 IPG HCN HCN H 0 1 N N N N N N -15.633 24.317 3.726 -0.660 -1.275 1.704 HCN IPG 12 IPG HG11 HG11 H 0 0 N N N N N N -16.769 25.387 1.751 0.557 -0.796 3.810 HG11 IPG 13 IPG HG12 HG12 H 0 0 N N N N N N -16.564 23.573 1.480 1.687 -1.207 2.498 HG12 IPG 14 IPG HG13 HG13 H 0 0 N N N N N N -18.113 24.128 1.872 1.472 0.490 2.987 HG13 IPG 15 IPG HG21 HG21 H 0 0 N N N N N N -17.159 26.277 4.075 -0.663 1.678 2.470 HG21 IPG 16 IPG HG22 HG22 H 0 0 N N N N N N -18.543 25.108 4.430 -1.969 0.828 1.611 HG22 IPG 17 IPG HG23 HG23 H 0 0 N N N N N N -17.243 25.122 5.512 -1.578 0.392 3.292 HG23 IPG 18 IPG HXT HXT H 0 1 N Y N Y N Y -20.344 20.364 2.320 -0.268 -0.122 -3.831 HXT IPG 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 IPG N CA SING N N 1 IPG N CN SING N N 2 IPG N H SING N N 3 IPG CA C SING N N 4 IPG CA HA3 SING N N 5 IPG CA HA2 SING N N 6 IPG C O DOUB N N 7 IPG C OXT SING N N 8 IPG CN CG1 SING N N 9 IPG CN CG2 SING N N 10 IPG CN HCN SING N N 11 IPG CG1 HG11 SING N N 12 IPG CG1 HG12 SING N N 13 IPG CG1 HG13 SING N N 14 IPG CG2 HG21 SING N N 15 IPG CG2 HG22 SING N N 16 IPG CG2 HG23 SING N N 17 IPG 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 IPG SMILES ACDLabs 10.04 "O=C(O)CNC(C)C" IPG SMILES_CANONICAL CACTVS 3.341 "CC(C)NCC(O)=O" IPG SMILES CACTVS 3.341 "CC(C)NCC(O)=O" IPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)NCC(=O)O" IPG SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)NCC(=O)O" IPG InChI InChI 1.03 "InChI=1S/C5H11NO2/c1-4(2)6-3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)" IPG InChIKey InChI 1.03 HEPOIJKOXBKKNJ-UHFFFAOYSA-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 IPG "SYSTEMATIC NAME" ACDLabs 10.04 "N-(1-methylethyl)glycine" IPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(propan-2-ylamino)ethanoic 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 IPG "Create component" 1999-07-08 RCSB IPG "Modify descriptor" 2011-06-04 RCSB IPG "Modify backbone" 2023-11-03 PDBE #