data_3M5 # _chem_comp.id 3M5 _chem_comp.name "3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H23 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(3-Oxodecanoyl)-L-homoserine lactone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 269.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3M5 _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 4RDY _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 3M5 CA CA C 0 1 N N S -78.781 84.054 7.469 -4.351 0.223 0.530 CA 3M5 1 3M5 CB CB C 0 1 N N N -78.919 85.535 7.558 -5.543 1.205 0.552 CB 3M5 2 3M5 C C C 0 1 N N N -77.521 84.157 6.888 -4.848 -0.965 -0.267 C 3M5 3 3M5 O O O 0 1 N N N -77.101 83.294 6.197 -4.157 -1.792 -0.814 O 3M5 4 3M5 OAC OAC O 0 1 N N N -76.861 85.339 7.063 -6.194 -0.940 -0.260 OAC 3M5 5 3M5 CAB CAB C 0 1 N N N -77.539 86.047 8.061 -6.628 0.453 -0.248 CAB 3M5 6 3M5 N N N 0 1 N N N -78.977 83.393 8.819 -3.196 0.835 -0.132 N 3M5 7 3M5 CAG CAG C 0 1 N N N -79.132 84.084 9.906 -1.950 0.413 0.159 CAG 3M5 8 3M5 OAL OAL O 0 1 N N N -79.104 85.263 9.889 -1.784 -0.474 0.970 OAL 3M5 9 3M5 CAH CAH C 0 1 N N N -79.445 83.448 11.211 -0.762 1.043 -0.522 CAH 3M5 10 3M5 CAI CAI C 0 1 N N N -80.973 83.592 11.349 0.504 0.395 -0.024 CAI 3M5 11 3M5 OAM OAM O 0 1 N N N -81.659 83.606 10.327 0.448 -0.487 0.799 OAM 3M5 12 3M5 CAJ CAJ C 0 1 N N N -81.552 83.823 12.734 1.840 0.848 -0.553 CAJ 3M5 13 3M5 CAN CAN C 0 1 N N N -82.982 83.394 12.835 2.954 0.036 0.111 CAN 3M5 14 3M5 CAO CAO C 0 1 N N N -83.207 83.497 14.311 4.311 0.495 -0.426 CAO 3M5 15 3M5 CAP CAP C 0 1 N N N -84.616 83.122 14.763 5.424 -0.317 0.238 CAP 3M5 16 3M5 CAQ CAQ C 0 1 N N N -85.064 81.847 14.165 6.781 0.143 -0.300 CAQ 3M5 17 3M5 CAR CAR C 0 1 N N N -86.423 81.798 14.664 7.894 -0.670 0.364 CAR 3M5 18 3M5 CAS CAS C 0 1 N N N -86.954 80.421 14.415 9.251 -0.210 -0.173 CAS 3M5 19 3M5 H1 H1 H 0 1 N N N -79.517 83.654 6.756 -4.090 -0.080 1.544 H1 3M5 20 3M5 H2 H2 H 0 1 N N N -79.151 85.960 6.570 -5.874 1.387 1.574 H2 3M5 21 3M5 H3 H3 H 0 1 N N N -79.713 85.806 8.270 -5.280 2.141 0.058 H3 3M5 22 3M5 H4 H4 H 0 1 N N N -77.291 85.719 9.081 -7.595 0.544 0.248 H4 3M5 23 3M5 H5 H5 H 0 1 N N N -77.419 87.138 7.988 -6.686 0.841 -1.265 H5 3M5 24 3M5 H6 H6 H 0 1 N N N -78.987 82.395 8.873 -3.329 1.545 -0.780 H6 3M5 25 3M5 H7 H7 H 0 1 N N N -79.152 82.388 11.208 -0.844 0.900 -1.599 H7 3M5 26 3M5 H8 H8 H 0 1 N N N -78.929 83.968 12.032 -0.738 2.109 -0.298 H8 3M5 27 3M5 H9 H9 H 0 1 N N N -80.960 83.252 13.464 1.874 0.697 -1.632 H9 3M5 28 3M5 H10 H10 H 0 1 N N N -81.488 84.896 12.969 1.980 1.906 -0.330 H10 3M5 29 3M5 H11 H11 H 0 1 N N N -83.647 84.070 12.277 2.920 0.187 1.190 H11 3M5 30 3M5 H12 H12 H 0 1 N N N -83.121 82.364 12.476 2.814 -1.022 -0.112 H12 3M5 31 3M5 H13 H13 H 0 1 N N N -82.495 82.827 14.815 4.344 0.344 -1.505 H13 3M5 32 3M5 H14 H14 H 0 1 N N N -83.013 84.536 14.617 4.450 1.553 -0.203 H14 3M5 33 3M5 H15 H15 H 0 1 N N N -85.311 83.920 14.462 5.390 -0.166 1.317 H15 3M5 34 3M5 H16 H16 H 0 1 N N N -84.624 83.023 15.859 5.285 -1.375 0.014 H16 3M5 35 3M5 H17 H17 H 0 1 N N N -84.467 80.996 14.524 6.814 -0.008 -1.378 H17 3M5 36 3M5 H18 H18 H 0 1 N N N -85.034 81.879 13.066 6.920 1.201 -0.076 H18 3M5 37 3M5 H19 H19 H 0 1 N N N -86.433 82.013 15.743 7.860 -0.518 1.443 H19 3M5 38 3M5 H20 H20 H 0 1 N N N -87.042 82.539 14.136 7.755 -1.727 0.141 H20 3M5 39 3M5 H21 H21 H 0 1 N N N -87.988 80.354 14.785 9.391 0.848 0.050 H21 3M5 40 3M5 H22 H22 H 0 1 N N N -86.936 80.211 13.335 10.044 -0.789 0.300 H22 3M5 41 3M5 H23 H23 H 0 1 N N N -86.328 79.686 14.942 9.285 -0.361 -1.252 H23 3M5 42 # # 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 3M5 O C DOUB N N 1 3M5 C OAC SING N N 2 3M5 C CA SING N N 3 3M5 OAC CAB SING N N 4 3M5 CA CB SING N N 5 3M5 CA N SING N N 6 3M5 CB CAB SING N N 7 3M5 N CAG SING N N 8 3M5 OAL CAG DOUB N N 9 3M5 CAG CAH SING N N 10 3M5 OAM CAI DOUB N N 11 3M5 CAH CAI SING N N 12 3M5 CAI CAJ SING N N 13 3M5 CAJ CAN SING N N 14 3M5 CAN CAO SING N N 15 3M5 CAQ CAR SING N N 16 3M5 CAQ CAP SING N N 17 3M5 CAO CAP SING N N 18 3M5 CAS CAR SING N N 19 3M5 CA H1 SING N N 20 3M5 CB H2 SING N N 21 3M5 CB H3 SING N N 22 3M5 CAB H4 SING N N 23 3M5 CAB H5 SING N N 24 3M5 N H6 SING N N 25 3M5 CAH H7 SING N N 26 3M5 CAH H8 SING N N 27 3M5 CAJ H9 SING N N 28 3M5 CAJ H10 SING N N 29 3M5 CAN H11 SING N N 30 3M5 CAN H12 SING N N 31 3M5 CAO H13 SING N N 32 3M5 CAO H14 SING N N 33 3M5 CAP H15 SING N N 34 3M5 CAP H16 SING N N 35 3M5 CAQ H17 SING N N 36 3M5 CAQ H18 SING N N 37 3M5 CAR H19 SING N N 38 3M5 CAR H20 SING N N 39 3M5 CAS H21 SING N N 40 3M5 CAS H22 SING N N 41 3M5 CAS H23 SING N N 42 # # 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 3M5 SMILES ACDLabs 12.01 "O=C1OCCC1NC(=O)CC(=O)CCCCCCC" 3M5 InChI InChI 1.03 "InChI=1S/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17)/t12-/m0/s1" 3M5 InChIKey InChI 1.03 KYGIKEQVUKTKRR-LBPRGKRZSA-N 3M5 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O" 3M5 SMILES CACTVS 3.385 "CCCCCCCC(=O)CC(=O)N[CH]1CCOC1=O" 3M5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O" 3M5 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCC(=O)CC(=O)NC1CCOC1=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 3M5 "SYSTEMATIC NAME" ACDLabs 12.01 "3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide" 3M5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-oxidanylidene-N-[(3S)-2-oxidanylideneoxolan-3-yl]decanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3M5 "Create component" 2014-09-22 RCSB 3M5 "Initial release" 2015-02-25 RCSB 3M5 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3M5 _pdbx_chem_comp_synonyms.name "N-(3-Oxodecanoyl)-L-homoserine lactone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##