data_CEM # _chem_comp.id CEM _chem_comp.name "N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENYL)AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 201.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CEM _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 CEM O1 O1 O 0 1 N N N 4.372 -4.568 -13.953 0.032 -1.295 -1.594 O1 CEM 1 CEM C2 C2 C 0 1 N N S 4.090 -5.691 -13.548 0.196 0.121 -1.674 C2 CEM 2 CEM C3 C3 C 0 1 N N R 4.815 -6.858 -14.273 0.937 0.619 -0.432 C3 CEM 3 CEM N4 N4 N 0 1 N N N 4.416 -8.143 -13.777 0.164 0.284 0.765 N4 CEM 4 CEM C5 C5 C 0 1 N N N 5.444 -8.489 -12.773 0.237 1.080 1.869 C5 CEM 5 CEM C6 C6 C 0 1 N N N 5.637 -9.664 -12.243 -0.477 0.769 2.977 C6 CEM 6 CEM C7 C7 C 0 1 N N N 4.826 -10.863 -12.460 -1.293 -0.370 2.988 C7 CEM 7 CEM O8 O8 O 0 1 N N N 5.201 -11.920 -11.979 -1.935 -0.648 3.982 O8 CEM 8 CEM C9 C9 C 0 1 N N N 2.996 -5.946 -12.556 -1.177 0.790 -1.750 C9 CEM 9 CEM C10 C10 C 0 1 N N N 3.450 -5.850 -11.114 -1.908 0.299 -2.973 C10 CEM 10 CEM O11 O11 O 0 1 N N N 4.811 -6.229 -10.928 -2.966 -0.271 -2.857 O11 CEM 11 CEM C12 C12 C 0 1 N N N 4.830 -6.557 -15.767 2.291 -0.039 -0.357 C12 CEM 12 CEM O13 O13 O 0 1 N N N 5.049 -5.317 -15.951 3.245 0.479 -0.887 O13 CEM 13 CEM O14 O14 O 0 1 N N N 4.563 -7.348 -16.661 2.436 -1.201 0.297 O14 CEM 14 CEM HO1 HO1 H 0 1 N N N 3.928 -3.854 -13.509 -0.480 -1.473 -0.794 HO1 CEM 15 CEM H2 H2 H 0 1 N N N 4.357 -5.643 -12.466 0.771 0.371 -2.565 H2 CEM 16 CEM H3 H3 H 0 1 N N N 5.899 -6.935 -14.025 1.062 1.700 -0.493 H3 CEM 17 CEM HN4 HN4 H 0 1 N N N 4.289 -8.848 -14.503 -0.400 -0.504 0.773 HN4 CEM 18 CEM H5 H5 H 0 1 N N N 6.170 -7.768 -12.360 0.866 1.958 1.860 H5 CEM 19 CEM H6 H6 H 0 1 N N N 6.521 -9.642 -11.584 -0.419 1.400 3.852 H6 CEM 20 CEM H7 H7 H 0 1 N N N 3.880 -10.976 -13.016 -1.352 -1.001 2.114 H7 CEM 21 CEM H91 1H9 H 0 1 N N N 2.129 -5.269 -12.742 -1.753 0.540 -0.859 H91 CEM 22 CEM H92 2H9 H 0 1 N N N 2.508 -6.929 -12.751 -1.052 1.871 -1.811 H92 CEM 23 CEM H10 H10 H 0 1 N N N 2.832 -5.526 -10.259 -1.486 0.458 -3.955 H10 CEM 24 CEM HO14 4HO1 H 0 0 N N N 4.572 -7.160 -17.592 3.304 -1.624 0.345 HO14 CEM 25 # 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 CEM O1 C2 SING N N 1 CEM O1 HO1 SING N N 2 CEM C2 C3 SING N N 3 CEM C2 C9 SING N N 4 CEM C2 H2 SING N N 5 CEM C3 N4 SING N N 6 CEM C3 C12 SING N N 7 CEM C3 H3 SING N N 8 CEM N4 C5 SING N N 9 CEM N4 HN4 SING N N 10 CEM C5 C6 DOUB N Z 11 CEM C5 H5 SING N N 12 CEM C6 C7 SING N N 13 CEM C6 H6 SING N N 14 CEM C7 O8 DOUB N N 15 CEM C7 H7 SING N N 16 CEM C9 C10 SING N N 17 CEM C9 H91 SING N N 18 CEM C9 H92 SING N N 19 CEM C10 O11 DOUB N N 20 CEM C10 H10 SING N N 21 CEM C12 O13 DOUB N N 22 CEM C12 O14 SING N N 23 CEM O14 HO14 SING N N 24 # 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 CEM SMILES ACDLabs 10.04 "O=CCC(O)C(N\C=C/C=O)C(=O)O" CEM SMILES_CANONICAL CACTVS 3.341 "O[C@@H](CC=O)[C@@H](N\C=C/C=O)C(O)=O" CEM SMILES CACTVS 3.341 "O[CH](CC=O)[CH](NC=CC=O)C(O)=O" CEM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C=O)C([C@H](C(=O)O)N\C=C/C=O)O" CEM SMILES "OpenEye OEToolkits" 1.5.0 "C(C=O)C(C(C(=O)O)NC=CC=O)O" CEM InChI InChI 1.03 "InChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h1,3-7,9,12H,2H2,(H,13,14)/b3-1-/t6-,7+/m0/s1" CEM InChIKey InChI 1.03 DIQBZADGQQVQIO-WHFQOLMOSA-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 CEM "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-hydroxy-5-oxo-N-[(1Z)-3-oxoprop-1-en-1-yl]-D-norvaline" CEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-hydroxy-5-oxo-2-[[(Z)-3-oxoprop-1-enyl]amino]pentanoic 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 CEM "Create component" 1999-07-08 RCSB CEM "Modify descriptor" 2011-06-04 RCSB #