data_CEV # _chem_comp.id CEV _chem_comp.name "ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-05 _chem_comp.pdbx_modified_date 2023-11-03 _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 228.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CEV _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 3SZN _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 CEV O1 O1 O 0 1 N N N N N N -17.657 -3.660 -25.476 4.311 -0.374 -0.183 O1 CEV 1 CEV C3 C3 C 0 1 N N N N N N -18.252 -3.229 -26.699 5.526 0.272 0.281 C3 CEV 2 CEV C5 C5 C 0 1 N N N N N N -18.069 -1.729 -26.851 6.732 -0.604 -0.063 C5 CEV 3 CEV N49 N49 N 0 1 N N N Y Y N -15.345 -1.458 -22.700 -0.868 -1.275 0.250 N49 CEV 4 CEV C57 C57 C 0 1 N N R N N N -14.546 -1.864 -23.856 -0.625 -0.030 -0.493 C57 CEV 5 CEV C59 C59 C 0 1 N N N N N N -13.238 -1.056 -23.863 -1.767 0.952 -0.228 C59 CEV 6 CEV C61 C61 C 0 1 N N S N N N -13.522 0.358 -24.339 -3.069 0.387 -0.800 C61 CEV 7 CEV C63 C63 C 0 1 N N N N N N -14.285 -3.357 -23.667 0.697 0.588 -0.033 C63 CEV 8 CEV C65 C65 C 0 1 N N N N N N -12.276 1.178 -24.465 -3.508 -0.830 -0.015 C65 CEV 9 CEV O66 O66 O 0 1 N N N N N N -11.382 1.214 -23.637 -3.028 -1.938 -0.126 O66 CEV 10 CEV N69 N69 N 0 1 N N N N N N -12.328 1.887 -25.595 -4.507 -0.504 0.823 N69 CEV 11 CEV C71 C71 C 0 1 N N N N N N -13.485 1.650 -26.448 -4.846 0.920 0.720 C71 CEV 12 CEV C73 C73 C 0 1 N N N N N N -14.041 0.390 -25.777 -4.225 1.398 -0.616 C73 CEV 13 CEV C82 C82 C 0 1 N N N N N N -15.544 -4.164 -24.061 1.853 -0.340 -0.410 C82 CEV 14 CEV C84 C84 C 0 1 N N N N N N -16.206 -3.771 -25.385 3.155 0.269 0.043 C84 CEV 15 CEV O88 O88 O 0 1 N N N N N N -15.575 -3.539 -26.408 3.157 1.336 0.609 O88 CEV 16 CEV H3 H3 H 0 1 N N N N N N -17.770 -3.744 -27.543 5.630 1.241 -0.206 H3 CEV 17 CEV H3A H3A H 0 1 N N N N N N -19.326 -3.468 -26.688 5.474 0.411 1.361 H3A CEV 18 CEV H5 H5 H 0 1 N N N N N N -18.528 -1.397 -27.794 6.628 -1.574 0.424 H5 CEV 19 CEV H5A H5A H 0 1 N N N N N N -18.551 -1.214 -26.007 6.784 -0.743 -1.143 H5A CEV 20 CEV H5B H5B H 0 1 N N N N N N -16.995 -1.490 -26.862 7.644 -0.119 0.285 H5B CEV 21 CEV HN49 HN49 H 0 0 N N N Y Y N -16.199 -1.978 -22.685 -0.161 -1.964 0.042 HN49 CEV 22 CEV HN4A HN4A H 0 0 N N N Y Y N -14.832 -1.637 -21.861 -0.921 -1.099 1.242 HN4A CEV 23 CEV H57 H57 H 0 1 N N N N N N -15.048 -1.680 -24.817 -0.573 -0.248 -1.559 H57 CEV 24 CEV H59 H59 H 0 1 N N N N N N -12.820 -1.024 -22.846 -1.877 1.102 0.846 H59 CEV 25 CEV H59A H59A H 0 0 N N N N N N -12.515 -1.533 -24.541 -1.544 1.906 -0.707 H59A CEV 26 CEV H61 H61 H 0 1 N N N N N N -14.235 0.738 -23.593 -2.945 0.138 -1.854 H61 CEV 27 CEV H63 H63 H 0 1 N N N N N N -13.442 -3.663 -24.304 0.834 1.554 -0.518 H63 CEV 28 CEV H63A H63A H 0 0 N N N N N N -14.041 -3.554 -22.613 0.678 0.724 1.048 H63A CEV 29 CEV HN69 HN69 H 0 0 N N N N N N -11.614 2.543 -25.842 -4.947 -1.129 1.419 HN69 CEV 30 CEV H71 H71 H 0 1 N N N N N N -14.198 2.487 -26.445 -5.929 1.049 0.699 H71 CEV 31 CEV H71A H71A H 0 0 N N N N N N -13.215 1.490 -27.502 -4.416 1.472 1.555 H71A CEV 32 CEV H73 H73 H 0 1 N N N N N N -13.704 -0.506 -26.319 -3.844 2.415 -0.527 H73 CEV 33 CEV H73A H73A H 0 0 N N N N N N -15.141 0.416 -25.780 -4.945 1.322 -1.430 H73A CEV 34 CEV H82 H82 H 0 1 N N N N N N -15.245 -5.219 -24.144 1.715 -1.307 0.075 H82 CEV 35 CEV H82A H82A H 0 0 N N N N N N -16.289 -4.018 -23.265 1.872 -0.476 -1.491 H82A CEV 36 # 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 CEV C3 O1 SING N N 1 CEV O1 C84 SING N N 2 CEV C5 C3 SING N N 3 CEV C3 H3 SING N N 4 CEV C3 H3A SING N N 5 CEV C5 H5 SING N N 6 CEV C5 H5A SING N N 7 CEV C5 H5B SING N N 8 CEV C57 N49 SING N N 9 CEV N49 HN49 SING N N 10 CEV N49 HN4A SING N N 11 CEV C59 C57 SING N N 12 CEV C57 C63 SING N N 13 CEV C57 H57 SING N N 14 CEV C61 C59 SING N N 15 CEV C59 H59 SING N N 16 CEV C59 H59A SING N N 17 CEV C73 C61 SING N N 18 CEV C65 C61 SING N N 19 CEV C61 H61 SING N N 20 CEV C82 C63 SING N N 21 CEV C63 H63 SING N N 22 CEV C63 H63A SING N N 23 CEV N69 C65 SING N N 24 CEV C65 O66 DOUB N N 25 CEV C71 N69 SING N N 26 CEV N69 HN69 SING N N 27 CEV C71 C73 SING N N 28 CEV C71 H71 SING N N 29 CEV C71 H71A SING N N 30 CEV C73 H73 SING N N 31 CEV C73 H73A SING N N 32 CEV C84 C82 SING N N 33 CEV C82 H82 SING N N 34 CEV C82 H82A SING N N 35 CEV O88 C84 DOUB N N 36 # 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 CEV SMILES ACDLabs 12.01 "O=C1NCCC1CC(N)CCC(=O)OCC" CEV InChI InChI 1.03 "InChI=1S/C11H20N2O3/c1-2-16-10(14)4-3-9(12)7-8-5-6-13-11(8)15/h8-9H,2-7,12H2,1H3,(H,13,15)/t8-,9+/m0/s1" CEV InChIKey InChI 1.03 BLWBKGMLORNBPP-DTWKUNHWSA-N CEV SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)CC[C@@H](N)C[C@@H]1CCNC1=O" CEV SMILES CACTVS 3.370 "CCOC(=O)CC[CH](N)C[CH]1CCNC1=O" CEV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)N" CEV SMILES "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CCC(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 CEV "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate" CEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "ethyl (4R)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CEV "Create component" 2012-04-05 RCSB CEV "Modify backbone" 2023-11-03 PDBE #