data_CER # _chem_comp.id CER _chem_comp.name "(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CERULENIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 225.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CER _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 1B3N _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 CER C1 C1 C 0 1 N N N 16.270 27.008 14.939 1.545 -0.081 -4.147 C1 CER 1 CER N1 N1 N 0 1 N N N 15.405 28.001 15.549 2.744 0.425 -4.496 N1 CER 2 CER O1 O1 O 0 1 N N N 16.728 30.271 11.664 -1.932 1.118 -1.563 O1 CER 3 CER C2 C2 C 0 1 N N N 16.925 27.331 13.561 0.850 0.415 -2.905 C2 CER 4 CER O2 O2 O 0 1 N N N 16.493 25.921 15.481 1.026 -0.936 -4.832 O2 CER 5 CER C3 C3 C 0 1 N N S 15.986 28.354 12.880 -0.482 -0.317 -2.739 C3 CER 6 CER O3 O3 O 0 1 N N N 14.813 27.662 12.446 -1.307 -0.068 -3.879 O3 CER 7 CER C4 C4 C 0 1 N N N 16.661 29.036 11.703 -1.177 0.178 -1.497 C4 CER 8 CER C5 C5 C 0 1 N N N 17.226 28.267 10.507 -0.928 -0.497 -0.174 C5 CER 9 CER C6 C6 C 0 1 N N N 17.265 29.232 9.297 -1.750 0.195 0.914 C6 CER 10 CER C7 C7 C 0 1 N N N 18.711 29.652 9.103 -1.502 -0.481 2.238 C7 CER 11 CER C8 C8 C 0 1 N N N 19.383 29.404 7.982 -1.002 0.201 3.238 C8 CER 12 CER C9 C9 C 0 1 N N N 20.833 29.912 7.969 -0.754 -0.475 4.562 C9 CER 13 CER C10 C10 C 0 1 N N N 20.766 31.443 7.867 0.710 -0.386 4.905 C10 CER 14 CER C11 C11 C 0 1 N N N 21.590 32.160 8.641 1.091 0.220 6.001 C11 CER 15 CER C12 C12 C 0 1 N N N 21.550 33.685 8.529 2.556 0.309 6.344 C12 CER 16 CER HN11 1HN1 H 0 0 N N N 15.220 28.898 15.101 3.191 0.106 -5.295 HN11 CER 17 CER HN12 2HN1 H 0 0 N N N 14.976 27.789 16.450 3.160 1.109 -3.948 HN12 CER 18 CER H21 1H2 H 0 1 N N N 17.981 27.677 13.639 0.668 1.486 -2.994 H21 CER 19 CER H22 2H2 H 0 1 N N N 17.126 26.427 12.939 1.480 0.225 -2.036 H22 CER 20 CER H31 1H3 H 0 1 N N N 15.721 29.152 13.611 -0.299 -1.388 -2.650 H31 CER 21 CER HO3 HO3 H 0 1 N N N 14.236 28.290 12.027 -1.444 0.887 -3.921 HO3 CER 22 CER H51 1H5 H 0 1 N N N 18.216 27.802 10.721 0.130 -0.433 0.073 H51 CER 23 CER H52 2H5 H 0 1 N N N 16.664 27.327 10.292 -1.223 -1.545 -0.240 H52 CER 24 CER H61 1H6 H 0 1 N N N 16.809 28.796 8.376 -2.809 0.131 0.666 H61 CER 25 CER H62 2H6 H 0 1 N N N 16.570 30.097 9.406 -1.455 1.242 0.980 H62 CER 26 CER H71 1H7 H 0 1 N N N 19.329 30.185 9.843 -1.736 -1.528 2.361 H71 CER 27 CER H81 1H8 H 0 1 N N N 18.829 28.866 7.193 -0.768 1.248 3.115 H81 CER 28 CER H91 1H9 H 0 1 N N N 21.431 29.555 8.839 -1.049 -1.522 4.496 H91 CER 29 CER H92 2H9 H 0 1 N N N 21.455 29.445 7.170 -1.339 0.018 5.338 H92 CER 30 CER H101 1H10 H 0 0 N N N 20.107 32.045 7.219 1.446 -0.824 4.246 H101 CER 31 CER H111 1H11 H 0 0 N N N 22.234 31.557 9.302 0.355 0.657 6.660 H111 CER 32 CER H121 1H12 H 0 0 N N N 22.236 34.282 9.173 2.677 0.845 7.285 H121 CER 33 CER H122 2H12 H 0 0 N N N 21.708 33.974 7.464 2.967 -0.695 6.443 H122 CER 34 CER H123 3H12 H 0 0 N N N 20.503 34.033 8.692 3.083 0.840 5.552 H123 CER 35 # # 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 CER C1 N1 SING N N 1 CER C1 C2 SING N N 2 CER C1 O2 DOUB N N 3 CER N1 HN11 SING N N 4 CER N1 HN12 SING N N 5 CER O1 C4 DOUB N N 6 CER C2 C3 SING N N 7 CER C2 H21 SING N N 8 CER C2 H22 SING N N 9 CER C3 O3 SING N N 10 CER C3 C4 SING N N 11 CER C3 H31 SING N N 12 CER O3 HO3 SING N N 13 CER C4 C5 SING N N 14 CER C5 C6 SING N N 15 CER C5 H51 SING N N 16 CER C5 H52 SING N N 17 CER C6 C7 SING N N 18 CER C6 H61 SING N N 19 CER C6 H62 SING N N 20 CER C7 C8 DOUB N E 21 CER C7 H71 SING N N 22 CER C8 C9 SING N N 23 CER C8 H81 SING N N 24 CER C9 C10 SING N N 25 CER C9 H91 SING N N 26 CER C9 H92 SING N N 27 CER C10 C11 DOUB N E 28 CER C10 H101 SING N N 29 CER C11 C12 SING N N 30 CER C11 H111 SING N N 31 CER C12 H121 SING N N 32 CER C12 H122 SING N N 33 CER C12 H123 SING N N 34 # # 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 CER SMILES ACDLabs 10.04 "O=C(N)CC(O)C(=O)CC/C=C/C/C=C/C" CER SMILES_CANONICAL CACTVS 3.341 "C/C=C/C/C=C/CCC(=O)[C@@H](O)CC(N)=O" CER SMILES CACTVS 3.341 "CC=CCC=CCCC(=O)[CH](O)CC(N)=O" CER SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C\C\C=C\CCC(=O)[C@H](CC(=O)N)O" CER SMILES "OpenEye OEToolkits" 1.5.0 "CC=CCC=CCCC(=O)C(CC(=O)N)O" CER InChI InChI 1.03 "InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m0/s1" CER InChIKey InChI 1.03 QEPYZBPOTYDXNA-FECJWDPASA-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 CER "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide" CER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,7E,10E)-3-hydroxy-4-oxo-dodeca-7,10-dienamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CER "Create component" 1999-07-08 RCSB CER "Modify descriptor" 2011-06-04 RCSB CER "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CER _pdbx_chem_comp_synonyms.name CERULENIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##