data_CL5 # _chem_comp.id CL5 _chem_comp.name "N-(3-OXOPROPYL)GLYCINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FRAGMENT OF CLAVULANIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-11 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CL5 _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 ? _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 CL5 C7 C7 C 0 1 N N N 8.948 6.012 0.686 1.886 0.510 0.777 C7 CL5 1 CL5 C6 C6 C 0 1 N N N 8.953 5.620 -0.763 0.502 0.917 0.328 C6 CL5 2 CL5 O8 O8 O 0 1 N N N 9.633 6.959 1.077 2.327 0.666 1.910 O8 CL5 3 CL5 C5 C5 C 0 1 N N N 8.513 6.752 -1.649 -0.292 1.599 1.436 C5 CL5 4 CL5 N4 N4 N 0 1 N N N 7.190 7.347 -1.466 -1.629 1.957 0.978 N4 CL5 5 CL5 C3 C3 C 0 1 N N N 6.727 8.305 -2.470 -2.381 2.618 2.036 C3 CL5 6 CL5 C12 C12 C 0 1 N N N 5.237 8.475 -2.382 -3.739 2.969 1.510 C12 CL5 7 CL5 O13 O13 O 0 1 N N N 4.511 7.607 -2.905 -4.169 2.731 0.392 O13 CL5 8 CL5 O14 O14 O 0 1 N N N 4.792 9.470 -1.782 -4.456 3.608 2.471 O14 CL5 9 CL5 H7 H7 H 0 1 N N N 8.341 5.461 1.389 2.508 0.039 -0.005 H7 CL5 10 CL5 H61 1H6 H 0 1 N N N 9.975 5.327 -1.046 -0.010 0.011 -0.014 H61 CL5 11 CL5 H62 2H6 H 0 1 N N N 8.248 4.786 -0.895 0.621 1.586 -0.531 H62 CL5 12 CL5 H51 1H5 H 0 1 N N N 9.238 7.564 -1.491 0.225 2.505 1.772 H51 CL5 13 CL5 H52 2H5 H 0 1 N N N 8.458 6.295 -2.648 -0.376 0.940 2.307 H52 CL5 14 CL5 HN4 HN4 H 0 1 N N N 6.533 6.593 -1.462 -2.122 1.112 0.693 HN4 CL5 15 CL5 H31 1H3 H 0 1 N N N 7.213 9.276 -2.294 -1.853 3.529 2.330 H31 CL5 16 CL5 H32 2H3 H 0 1 N N N 6.986 7.928 -3.470 -2.475 1.937 2.886 H32 CL5 17 CL5 HO14 HO14 H 0 0 N N N 3.842 9.449 -1.794 -5.353 3.851 2.157 HO14 CL5 18 # # 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 CL5 C7 C6 SING N N 1 CL5 C7 O8 DOUB N N 2 CL5 C7 H7 SING N N 3 CL5 C6 C5 SING N N 4 CL5 C6 H61 SING N N 5 CL5 C6 H62 SING N N 6 CL5 C5 N4 SING N N 7 CL5 C5 H51 SING N N 8 CL5 C5 H52 SING N N 9 CL5 N4 C3 SING N N 10 CL5 N4 HN4 SING N N 11 CL5 C3 C12 SING N N 12 CL5 C3 H31 SING N N 13 CL5 C3 H32 SING N N 14 CL5 C12 O13 DOUB N N 15 CL5 C12 O14 SING N N 16 CL5 O14 HO14 SING N N 17 # # 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 CL5 SMILES ACDLabs 10.04 "O=CCCNCC(=O)O" CL5 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CNCCC=O" CL5 SMILES CACTVS 3.341 "OC(=O)CNCCC=O" CL5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CNCC(=O)O)C=O" CL5 SMILES "OpenEye OEToolkits" 1.5.0 "C(CNCC(=O)O)C=O" CL5 InChI InChI 1.03 "InChI=1S/C5H9NO3/c7-3-1-2-6-4-5(8)9/h3,6H,1-2,4H2,(H,8,9)" CL5 InChIKey InChI 1.03 KCNYJRBIWGISEE-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 CL5 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3-oxopropyl)glycine" CL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3-oxopropylamino)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 CL5 "Create component" 2006-10-11 RCSB CL5 "Modify descriptor" 2011-06-04 RCSB CL5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CL5 _pdbx_chem_comp_synonyms.name "FRAGMENT OF CLAVULANIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##