data_OCQ # _chem_comp.id OCQ _chem_comp.name "(3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-07 _chem_comp.pdbx_modified_date 2023-11-03 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 186.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OCQ _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 ? _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 OCQ OAD OAD O 0 1 N N N N N N -18.492 -39.175 2.551 2.514 -0.817 -1.843 OAD OCQ 1 OCQ CD2 CD2 C 0 1 N N N N N N -19.262 -39.159 1.601 2.537 -0.249 -0.771 CD2 OCQ 2 OCQ NAH NAH N 0 1 N N N N N N -19.129 -38.328 0.558 3.523 0.561 -0.350 NAH OCQ 3 OCQ CAE CAE C 0 1 N N N N N N -20.225 -38.535 -0.404 3.249 1.081 0.995 CAE OCQ 4 OCQ CD1 CD1 C 0 1 N N N N N N -21.249 -39.416 0.335 1.740 0.844 1.228 CD1 OCQ 5 OCQ CG CG C 0 1 N N S N N N -20.495 -40.037 1.529 1.456 -0.345 0.283 CG OCQ 6 OCQ CB CB C 0 1 N N N N N N -20.124 -41.526 1.675 0.072 -0.205 -0.355 CB OCQ 7 OCQ CA CA C 0 1 N N S Y N N -21.409 -42.294 2.087 -1.004 -0.423 0.710 CA OCQ 8 OCQ N N N 0 1 N N N Y Y N -22.018 -41.863 3.386 -0.946 -1.811 1.188 N OCQ 9 OCQ C C C 0 1 N N N Y N Y -21.198 -43.819 2.219 -2.362 -0.154 0.114 C OCQ 10 OCQ O O O 0 1 N N N Y N Y -20.395 -44.327 1.123 -3.095 -1.074 -0.160 O OCQ 11 OCQ CMK CMK C 0 1 N N N N N N -22.560 -44.563 2.237 -2.806 1.263 -0.141 CMK OCQ 12 OCQ OMP OMP O 0 1 N N N N N N -22.980 -44.816 3.582 -4.119 1.258 -0.705 OMP OCQ 13 OCQ HMP HMP H 0 1 N N N N N N -22.218 -44.872 4.147 -4.469 2.139 -0.895 HMP OCQ 14 OCQ HMK1 HMK1 H 0 0 N N N N N N -23.316 -43.941 1.735 -2.817 1.815 0.799 HMK1 OCQ 15 OCQ HMK2 HMK2 H 0 0 N N N N N N -22.446 -45.524 1.714 -2.114 1.742 -0.834 HMK2 OCQ 16 OCQ HA HA H 0 1 N N N Y N N -22.084 -42.046 1.255 -0.833 0.256 1.545 HA OCQ 17 OCQ H2 HN1 H 0 1 N Y N Y Y N -21.300 -41.767 4.076 -1.004 -2.461 0.418 HN1 OCQ 18 OCQ H HN2 H 0 1 N N N Y Y N -22.481 -40.985 3.262 -0.112 -1.971 1.734 HN2 OCQ 19 OCQ HB1 HB1 H 0 1 N N N N N N -19.741 -41.915 0.720 -0.033 0.794 -0.779 HB1 OCQ 20 OCQ HB2 HB2 H 0 1 N N N N N N -19.339 -41.654 2.435 -0.041 -0.948 -1.144 HB2 OCQ 21 OCQ HG HG H 0 1 N N N N N N -21.229 -40.058 2.348 1.534 -1.287 0.825 HG OCQ 22 OCQ HAH HAH H 0 1 N N N N N N -18.391 -37.662 0.448 4.315 0.775 -0.868 HAH OCQ 23 OCQ HAE1 HAE1 H 0 0 N N N N N N -20.674 -37.576 -0.701 3.835 0.538 1.736 HAE1 OCQ 24 OCQ HAE2 HAE2 H 0 0 N N N N N N -19.871 -39.009 -1.332 3.476 2.146 1.041 HAE2 OCQ 25 OCQ HD11 HD11 H 0 0 N N N N N N -22.099 -38.812 0.685 1.543 0.576 2.266 HD11 OCQ 26 OCQ HD12 HD12 H 0 0 N N N N N N -21.661 -40.192 -0.326 1.158 1.718 0.935 HD12 OCQ 27 # 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 OCQ OAD CD2 DOUB N N 1 OCQ CD2 CG SING N N 2 OCQ CD2 NAH SING N N 3 OCQ NAH HAH SING N N 4 OCQ NAH CAE SING N N 5 OCQ CAE HAE1 SING N N 6 OCQ CAE HAE2 SING N N 7 OCQ CAE CD1 SING N N 8 OCQ CD1 CG SING N N 9 OCQ CD1 HD11 SING N N 10 OCQ CD1 HD12 SING N N 11 OCQ CG CB SING N N 12 OCQ CG HG SING N N 13 OCQ CB CA SING N N 14 OCQ CB HB1 SING N N 15 OCQ CB HB2 SING N N 16 OCQ CA C SING N N 17 OCQ CA HA SING N N 18 OCQ CA N SING N N 19 OCQ N H2 SING N N 20 OCQ N H SING N N 21 OCQ C CMK SING N N 22 OCQ C O DOUB N N 23 OCQ CMK OMP SING N N 24 OCQ CMK HMK1 SING N N 25 OCQ CMK HMK2 SING N N 26 OCQ OMP HMP SING N N 27 # 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 OCQ SMILES ACDLabs 10.04 "O=C1NCCC1CC(N)C(=O)CO" OCQ InChI InChI 1.03 "InChI=1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1" OCQ InChIKey InChI 1.03 IZFXLIWWJCODDL-WDSKDSINSA-N OCQ SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO" OCQ SMILES CACTVS 3.385 "N[CH](C[CH]1CCNC1=O)C(=O)CO" OCQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C1CNC(=O)[C@@H]1C[C@@H](C(=O)CO)N" OCQ SMILES "OpenEye OEToolkits" 1.7.5 "C1CNC(=O)C1CC(C(=O)CO)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 OCQ "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one" OCQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-[(2S)-2-amino-4-hydroxy-3-oxo-butyl]pyrrolidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OCQ "Create component" 2007-06-07 RCSB OCQ "Modify descriptor" 2011-06-04 RCSB OCQ "Modify descriptor" 2012-01-05 RCSB OCQ "Modify coordinates" 2012-01-05 RCSB OCQ "Modify backbone" 2023-11-03 PDBE #