data_KCQ # _chem_comp.id KCQ _chem_comp.name "(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N2 O2" _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 170.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KCQ _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 KCQ OAD OAD O 0 1 N N N N N N 18.742 1.377 -2.705 2.142 1.902 0.660 OAD KCQ 1 KCQ CD2 CD2 C 0 1 N N N N N N 19.235 1.403 -1.582 2.164 0.758 0.257 CD2 KCQ 2 KCQ NAH NAH N 0 1 N N N N N N 18.789 2.101 -0.543 3.211 -0.077 0.371 NAH KCQ 3 KCQ CAE CAE C 0 1 N N N N N N 19.545 1.989 0.713 2.916 -1.385 -0.226 CAE KCQ 4 KCQ CD1 CD1 C 0 1 N N N N N N 20.417 0.756 0.358 1.378 -1.437 -0.366 CD1 KCQ 5 KCQ CG CG C 0 1 N N S N N N 20.425 0.598 -1.174 1.016 0.062 -0.439 CG KCQ 6 KCQ CB CB C 0 1 N N N N N N 20.158 -0.869 -1.505 -0.299 0.334 0.294 CB KCQ 7 KCQ CA CA C 0 1 N N S Y N N 21.448 -1.674 -1.647 -1.459 -0.279 -0.494 CA KCQ 8 KCQ N N N 0 1 N N N Y Y N 22.150 -1.217 -2.839 -1.594 0.412 -1.783 N KCQ 9 KCQ C C C 0 1 N N N Y N Y 21.092 -3.123 -1.687 -2.735 -0.130 0.293 C KCQ 10 KCQ O O O 0 1 N N N Y N Y 20.098 -3.482 -1.071 -3.553 0.697 -0.033 O KCQ 11 KCQ CMK CMK C 0 1 N N N N N N 21.965 -4.071 -2.457 -2.991 -1.012 1.488 CMK KCQ 12 KCQ H HN1 H 0 1 N N N Y Y N 21.499 -1.112 -3.590 -1.681 1.409 -1.651 HN1 KCQ 13 KCQ H2 HN2 H 0 1 N Y N Y Y N 22.587 -0.337 -2.652 -0.821 0.193 -2.393 HN2 KCQ 14 KCQ HA HA H 0 1 N N N Y N N 22.129 -1.527 -0.796 -1.260 -1.337 -0.668 HA KCQ 15 KCQ HMK1 HMK1 H 0 0 N N N N N N 22.179 -3.649 -3.450 -2.149 -1.690 1.626 HMK1 KCQ 16 KCQ HMK2 HMK2 H 0 0 N N N N N N 22.909 -4.224 -1.913 -3.111 -0.394 2.377 HMK2 KCQ 17 KCQ HMK3 HMK3 H 0 0 N Y N N N N 21.447 -5.035 -2.572 -3.900 -1.591 1.324 HMK3 KCQ 18 KCQ HB1 HB1 H 0 1 N N N N N N 19.559 -1.308 -0.693 -0.259 -0.112 1.288 HB1 KCQ 19 KCQ HB2 HB2 H 0 1 N N N N N N 19.627 -0.908 -2.468 -0.450 1.410 0.384 HB2 KCQ 20 KCQ HG HG H 0 1 N N N N N N 21.364 0.904 -1.659 0.948 0.386 -1.478 HG KCQ 21 KCQ HAH HAH H 0 1 N N N N N N 17.975 2.677 -0.612 4.053 0.154 0.793 HAH KCQ 22 KCQ HAE1 HAE1 H 0 0 N N N N N N 20.138 2.887 0.943 3.386 -1.467 -1.206 HAE1 KCQ 23 KCQ HAE2 HAE2 H 0 0 N N N N N N 18.935 1.888 1.622 3.264 -2.185 0.427 HAE2 KCQ 24 KCQ HD11 HD11 H 0 0 N N N N N N 21.443 0.905 0.724 1.087 -1.957 -1.278 HD11 KCQ 25 KCQ HD12 HD12 H 0 0 N N N N N N 20.006 -0.148 0.831 0.923 -1.903 0.509 HD12 KCQ 26 # 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 KCQ OAD CD2 DOUB N N 1 KCQ CD2 CG SING N N 2 KCQ CD2 NAH SING N N 3 KCQ NAH HAH SING N N 4 KCQ NAH CAE SING N N 5 KCQ CAE HAE1 SING N N 6 KCQ CAE HAE2 SING N N 7 KCQ CAE CD1 SING N N 8 KCQ CD1 CG SING N N 9 KCQ CD1 HD11 SING N N 10 KCQ CD1 HD12 SING N N 11 KCQ CG CB SING N N 12 KCQ CG HG SING N N 13 KCQ CB CA SING N N 14 KCQ CB HB1 SING N N 15 KCQ CB HB2 SING N N 16 KCQ CA N SING N N 17 KCQ CA HA SING N N 18 KCQ CA C SING N N 19 KCQ N H SING N N 20 KCQ N H2 SING N N 21 KCQ C O DOUB N N 22 KCQ C CMK SING N N 23 KCQ CMK HMK1 SING N N 24 KCQ CMK HMK2 SING N N 25 KCQ CMK HMK3 SING N N 26 # 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 KCQ SMILES ACDLabs 10.04 "O=C1NCCC1CC(N)C(=O)C" KCQ InChI InChI 1.03 "InChI=1S/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/t6-,7-/m0/s1" KCQ InChIKey InChI 1.03 SFDIYLJAXOWYNO-BQBZGAKWSA-N KCQ SMILES_CANONICAL CACTVS 3.385 "CC(=O)[C@@H](N)C[C@@H]1CCNC1=O" KCQ SMILES CACTVS 3.385 "CC(=O)[CH](N)C[CH]1CCNC1=O" KCQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CC(=O)[C@H](C[C@@H]1CCNC1=O)N" KCQ SMILES "OpenEye OEToolkits" 1.7.5 "CC(=O)C(CC1CCNC1=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 KCQ "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one" KCQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-[(2S)-2-amino-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 KCQ "Create component" 2007-06-07 RCSB KCQ "Modify descriptor" 2011-06-04 RCSB KCQ "Modify descriptor" 2012-01-05 RCSB KCQ "Modify coordinates" 2012-01-05 RCSB KCQ "Modify backbone" 2023-11-03 PDBE #