data_LPG # _chem_comp.id LPG _chem_comp.name "(2S)-2-aminobut-3-ynoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H5 N O2" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms "2-AMINO-BUT-3-YNOIC ACID; 2-amino-3-butynoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-02-13 _chem_comp.pdbx_modified_date 2022-02-22 _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 99.088 _chem_comp.one_letter_code G _chem_comp.three_letter_code LPG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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.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 LPG CB CB C 0 1 N N N 1.268 27.749 49.350 -1.449 0.428 -0.015 CB LPG 1 LPG C C C 0 1 N N N 2.504 27.117 51.421 0.962 0.111 -0.001 C LPG 2 LPG O O O 0 1 N N N 3.361 26.283 51.798 1.480 -0.512 0.895 O LPG 3 LPG OXT OXT O 0 1 N Y N 1.512 27.475 52.092 1.554 1.218 -0.478 OXT LPG 4 LPG N N N 0 1 N N N 3.657 27.110 49.190 -0.540 -1.779 -0.274 N LPG 5 LPG CA CA C 0 1 N N S 2.644 27.753 50.049 -0.344 -0.358 -0.588 CA LPG 6 LPG CG CG C 0 1 N N N ? ? ? -2.331 1.055 0.442 CG LPG 7 LPG HXT HXT H 0 1 N Y N 1.511 27.019 52.925 2.392 1.477 -0.072 HXT LPG 8 LPG H H H 0 1 N N N 4.543 27.119 49.654 -0.561 -1.930 0.723 H LPG 9 LPG H2 H2 H 0 1 N Y N 3.387 26.165 49.006 -1.377 -2.134 -0.711 H2 LPG 10 LPG HCA HCA H 0 1 N N N 2.935 28.804 50.196 -0.325 -0.224 -1.669 HCA LPG 11 LPG HCG HCG H 0 1 N N N -0.024 -0.534 -0.950 -3.119 1.615 0.850 HCG LPG 12 # # 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 LPG CB CA SING N N 1 LPG CB CG TRIP N N 2 LPG C O DOUB N N 3 LPG C OXT SING N N 4 LPG C CA SING N N 5 LPG OXT HXT SING N N 6 LPG N CA SING N N 7 LPG N H SING N N 8 LPG N H2 SING N N 9 LPG CA HCA SING N N 10 LPG CG HCG SING N N 11 # # 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 LPG SMILES ACDLabs 12.01 "C#CC(N)C(=O)O" LPG InChI InChI 1.03 "InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1" LPG InChIKey InChI 1.03 DSUAJFIEKRKPEE-VKHMYHEASA-N LPG SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C#C)C(O)=O" LPG SMILES CACTVS 3.385 "N[CH](C#C)C(O)=O" LPG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#C[C@@H](C(=O)O)N" LPG SMILES "OpenEye OEToolkits" 2.0.7 "C#CC(C(=O)O)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 LPG "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-aminobut-3-ynoic acid" LPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanylbut-3-ynoic acid" # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 LPG "2-AMINO-BUT-3-YNOIC ACID" ? ? 2 LPG "2-amino-3-butynoic acid" AUTHOR ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LPG "Create component" 2001-02-13 RCSB LPG "Modify descriptor" 2011-06-04 RCSB LPG "Modify synonyms" 2021-03-01 PDBE LPG "Modify name" 2022-02-22 RCSB ##