data_ECQ # _chem_comp.id ECQ _chem_comp.name "(3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 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 172.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ECQ _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 ECQ OAD OAD O 0 1 N N N N N N 18.131 1.327 -2.067 2.359 1.919 0.115 OAD ECQ 1 ECQ CD2 CD2 C 0 1 N N N N N N 19.061 1.405 -1.267 2.273 0.713 0.027 CD2 ECQ 2 ECQ CG CG C 0 1 N N S N N N 20.281 0.525 -1.250 1.051 -0.036 -0.458 CG ECQ 3 ECQ CD1 CD1 C 0 1 N N N N N N 20.691 0.651 0.228 1.287 -1.491 0.008 CD1 ECQ 4 ECQ CAE CAE C 0 1 N N N N N N 20.243 2.046 0.693 2.828 -1.541 0.115 CAE ECQ 5 ECQ NAH NAH N 0 1 N N N N N N 19.170 2.281 -0.275 3.251 -0.154 0.341 NAH ECQ 6 ECQ CB CB C 0 1 N N N N N N 20.034 -0.930 -1.640 -0.216 0.534 0.185 CB ECQ 7 ECQ CA CA C 0 1 N N S Y N N 21.358 -1.713 -1.756 -1.444 -0.158 -0.410 CA ECQ 8 ECQ N N N 0 1 N N N Y Y N 22.120 -1.209 -2.897 -1.556 0.183 -1.834 N ECQ 9 ECQ C C C 0 1 N N R Y N Y 21.002 -3.144 -2.121 -2.700 0.312 0.327 C ECQ 10 ECQ O O O 0 1 N N N Y N Y 20.730 -3.926 -0.952 -2.591 -0.019 1.713 O ECQ 11 ECQ CMK CMK C 0 1 N N N N N N 22.047 -3.774 -3.041 -3.929 -0.380 -0.268 CMK ECQ 12 ECQ H HN1 H 0 1 N N N Y Y N 21.510 -1.094 -3.681 -1.556 1.183 -1.968 HN1 ECQ 13 ECQ H2 HN2 H 0 1 N Y N Y Y N 22.529 -0.328 -2.661 -0.820 -0.254 -2.369 HN2 ECQ 14 ECQ HA HA H 0 1 N N N Y N N 21.925 -1.624 -0.818 -1.342 -1.237 -0.301 HA ECQ 15 ECQ HMK1 HMK1 H 0 0 N N N N N N 21.613 -3.925 -4.040 -4.824 -0.045 0.257 HMK1 ECQ 16 ECQ HMK2 HMK2 H 0 0 N N N N N N 22.918 -3.107 -3.117 -4.012 -0.127 -1.325 HMK2 ECQ 17 ECQ HMK3 HMK3 H 0 0 N Y N N N N 22.362 -4.743 -2.628 -3.826 -1.459 -0.159 HMK3 ECQ 18 ECQ HB1 HB1 H 0 1 N N N N N N 19.408 -1.403 -0.869 -0.186 0.360 1.261 HB1 ECQ 19 ECQ HB2 HB2 H 0 1 N N N N N N 19.533 -0.947 -2.619 -0.272 1.605 -0.009 HB2 ECQ 20 ECQ HG HG H 0 1 N N N N N N 21.035 0.831 -1.990 0.981 0.012 -1.544 HG ECQ 21 ECQ HAH HAH H 0 1 N N N N N N 18.551 3.062 -0.193 4.124 0.104 0.676 HAH ECQ 22 ECQ HAE1 HAE1 H 0 0 N N N N N N 19.893 2.061 1.736 3.127 -2.171 0.953 HAE1 ECQ 23 ECQ HAE2 HAE2 H 0 0 N N N N N N 21.034 2.810 0.709 3.258 -1.916 -0.813 HAE2 ECQ 24 ECQ HD11 HD11 H 0 0 N N N N N N 20.202 -0.129 0.830 0.823 -1.670 0.978 HD11 ECQ 25 ECQ HD12 HD12 H 0 0 N N N N N N 21.777 0.525 0.348 0.924 -2.202 -0.734 HD12 ECQ 26 ECQ HC H H 0 1 N N N Y N Y 20.069 -3.123 -2.703 -2.803 1.392 0.218 H ECQ 27 ECQ HO HO H 0 1 N N N Y N Y 20.670 -4.843 -1.191 -3.354 0.250 2.243 HO ECQ 28 # 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 ECQ OAD CD2 DOUB N N 1 ECQ CD2 CG SING N N 2 ECQ CD2 NAH SING N N 3 ECQ CG CB SING N N 4 ECQ CG HG SING N N 5 ECQ CG CD1 SING N N 6 ECQ CD1 CAE SING N N 7 ECQ CD1 HD11 SING N N 8 ECQ CD1 HD12 SING N N 9 ECQ CAE NAH SING N N 10 ECQ CAE HAE1 SING N N 11 ECQ CAE HAE2 SING N N 12 ECQ NAH HAH SING N N 13 ECQ CB CA SING N N 14 ECQ CB HB1 SING N N 15 ECQ CB HB2 SING N N 16 ECQ CA N SING N N 17 ECQ CA HA SING N N 18 ECQ CA C SING N N 19 ECQ N H SING N N 20 ECQ N H2 SING N N 21 ECQ C O SING N N 22 ECQ C CMK SING N N 23 ECQ C HC SING N N 24 ECQ O HO SING N N 25 ECQ CMK HMK1 SING N N 26 ECQ CMK HMK2 SING N N 27 ECQ CMK HMK3 SING N N 28 # 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 ECQ SMILES ACDLabs 10.04 "O=C1NCCC1CC(N)C(O)C" ECQ InChI InChI 1.03 "InChI=1S/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t5-,6+,7+/m1/s1" ECQ InChIKey InChI 1.03 CXMPAAAEMQSIAK-VQVTYTSYSA-N ECQ SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@@H](N)C[C@@H]1CCNC1=O" ECQ SMILES CACTVS 3.385 "C[CH](O)[CH](N)C[CH]1CCNC1=O" ECQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C[C@H]([C@H](C[C@@H]1CCNC1=O)N)O" ECQ SMILES "OpenEye OEToolkits" 1.7.5 "CC(C(CC1CCNC1=O)N)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 ECQ "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-[(2S,3R)-2-amino-3-hydroxybutyl]pyrrolidin-2-one" ECQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-[(2S,3R)-2-amino-3-hydroxy-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 ECQ "Create component" 2007-06-07 RCSB ECQ "Modify descriptor" 2011-06-04 RCSB ECQ "Modify descriptor" 2012-01-05 RCSB ECQ "Modify coordinates" 2012-01-05 RCSB ECQ "Modify backbone" 2023-11-03 PDBE #