data_I4G # _chem_comp.id I4G _chem_comp.name "N-(2-methylpropyl)glycine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 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 2014-04-04 _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 131.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I4G _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 2MMJ _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 I4G N N N 0 1 N N N Y Y N 0.454 -0.539 2.686 0.012 0.018 -0.160 N I4G 1 I4G CB CB C 0 1 N N N N N N -0.099 0.453 1.753 1.251 -0.738 0.066 CB I4G 2 I4G CG CG C 0 1 N N N N N N -1.396 1.098 2.304 2.452 0.119 -0.338 CG I4G 3 I4G CD1 CD1 C 0 1 N N N N N N -1.081 2.232 3.309 2.545 1.335 0.586 CD1 I4G 4 I4G CD2 CD2 C 0 1 N N N N N N -2.237 1.656 1.139 3.733 -0.710 -0.221 CD2 I4G 5 I4G CA CA C 0 1 N N N Y N N 1.512 -0.011 3.566 -1.165 -0.776 0.219 CA I4G 6 I4G C C C 0 1 N N N Y N Y 2.627 0.714 2.853 -2.415 0.030 -0.027 C I4G 7 I4G O O O 0 1 N N N Y N Y 3.196 1.689 3.345 -2.333 1.151 -0.471 O I4G 8 I4G OXT OXT O 0 1 N Y N Y N Y 2.920 0.238 1.647 -3.618 -0.497 0.249 OXT I4G 9 I4G H H2 H 0 1 N Y N Y Y N -0.291 -0.880 3.260 0.029 0.897 0.335 H2 I4G 10 I4G HB2 HB2 H 0 1 N N N N N N -0.326 -0.044 0.798 1.330 -0.999 1.122 HB2 I4G 11 I4G HB3 HB3 H 0 1 N N N N N N 0.649 1.242 1.587 1.236 -1.648 -0.533 HB3 I4G 12 I4G HG HG H 0 1 N N N N N N -1.981 0.323 2.821 2.329 0.454 -1.368 HG I4G 13 I4G HD13 HD13 H 0 0 N N N N N N -0.481 1.831 4.139 1.633 1.926 0.502 HD13 I4G 14 I4G HD11 HD11 H 0 0 N N N N N N -0.517 3.027 2.800 2.668 1.000 1.616 HD11 I4G 15 I4G HD12 HD12 H 0 0 N N N N N N -2.022 2.645 3.703 3.401 1.946 0.297 HD12 I4G 16 I4G HD23 HD23 H 0 0 N N N N N N -3.156 2.112 1.535 3.666 -1.576 -0.879 HD23 I4G 17 I4G HD22 HD22 H 0 0 N N N N N N -1.654 2.416 0.597 4.588 -0.099 -0.509 HD22 I4G 18 I4G HD21 HD21 H 0 0 N N N N N N -2.501 0.838 0.453 3.856 -1.045 0.809 HD21 I4G 19 I4G HA2 HA2 H 0 1 N N N Y N N 1.048 0.689 4.276 -1.197 -1.687 -0.380 HA2 I4G 20 I4G HA3 HA3 H 0 1 N N N Y N N 1.951 -0.855 4.117 -1.103 -1.037 1.275 HA3 I4G 21 I4G HXT HXT H 0 1 N Y N Y N Y 3.611 0.762 1.259 -4.391 0.058 0.075 HXT I4G 22 # 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 I4G CD2 CG SING N N 1 I4G OXT C SING N N 2 I4G CB CG SING N N 3 I4G CB N SING N N 4 I4G CG CD1 SING N N 5 I4G N CA SING N N 6 I4G C O DOUB N N 7 I4G C CA SING N N 8 I4G N H SING N N 9 I4G CB HB2 SING N N 10 I4G CB HB3 SING N N 11 I4G CG HG SING N N 12 I4G CD1 HD13 SING N N 13 I4G CD1 HD11 SING N N 14 I4G CD1 HD12 SING N N 15 I4G CD2 HD23 SING N N 16 I4G CD2 HD22 SING N N 17 I4G CD2 HD21 SING N N 18 I4G CA HA2 SING N N 19 I4G CA HA3 SING N N 20 I4G OXT HXT SING N N 21 # 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 I4G SMILES ACDLabs 12.01 "O=C(O)CNCC(C)C" I4G InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)" I4G InChIKey InChI 1.03 VKZGJEWGVNFKPE-UHFFFAOYSA-N I4G SMILES_CANONICAL CACTVS 3.385 "CC(C)CNCC(O)=O" I4G SMILES CACTVS 3.385 "CC(C)CNCC(O)=O" I4G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CNCC(=O)O" I4G SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CNCC(=O)O" # 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 I4G "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-methylpropyl)glycine" I4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-methylpropylamino)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 I4G "Create component" 2014-04-04 PDBJ I4G "Initial release" 2014-07-23 RCSB I4G "Modify backbone" 2023-11-03 PDBE #