data_3LA # _chem_comp.id 3LA _chem_comp.name "3-OXODODECANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-OXO-LAURIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-16 _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 214.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3LA _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 2WYC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 3LA O21 O21 O 0 1 N N N 33.996 54.925 52.172 5.268 1.263 -0.000 O21 3LA 1 3LA O22 O22 O 0 1 N Y N 36.040 55.752 52.097 6.767 -0.360 0.000 O22 3LA 2 3LA C21 C21 C 0 1 N N N 35.043 55.320 52.731 5.498 0.077 -0.000 C21 3LA 3 3LA C22 C22 C 0 1 N N N 35.101 55.299 54.246 4.361 -0.912 0.000 C22 3LA 4 3LA C23 C23 C 0 1 N N N 34.816 53.937 54.849 3.049 -0.169 0.000 C23 3LA 5 3LA C24 C24 C 0 1 N N N 34.473 53.868 56.321 1.751 -0.933 0.000 C24 3LA 6 3LA C25 C25 C 0 1 N N N 34.238 52.439 56.776 0.580 0.052 -0.000 C25 3LA 7 3LA C26 C26 C 0 1 N N N 35.574 51.781 57.062 -0.739 -0.724 0.000 C26 3LA 8 3LA C27 C27 C 0 1 N N N 35.717 50.491 56.277 -1.910 0.261 -0.000 C27 3LA 9 3LA C28 C28 C 0 1 N N N 35.337 49.335 57.184 -3.229 -0.515 0.000 C28 3LA 10 3LA C29 C29 C 0 1 N N N 36.348 48.214 57.063 -4.400 0.470 -0.000 C29 3LA 11 3LA C30 C30 C 0 1 N N N 35.886 47.055 57.934 -5.719 -0.306 0.000 C30 3LA 12 3LA C31 C31 C 0 1 N N N 36.575 45.775 57.493 -6.890 0.679 -0.000 C31 3LA 13 3LA C32 C32 C 0 1 N N N 35.991 44.614 58.269 -8.208 -0.096 0.000 C32 3LA 14 3LA O15 O15 O 0 1 N N N 34.873 52.915 54.180 3.040 1.039 -0.000 O15 3LA 15 3LA H22 H22 H 0 1 N N N 35.859 55.724 51.165 7.463 0.311 -0.000 H22 3LA 16 3LA H221 H221 H 0 0 N N N 36.113 55.603 54.553 4.424 -1.538 -0.890 H221 3LA 17 3LA H222 H222 H 0 0 N N N 34.320 55.983 54.609 4.424 -1.538 0.890 H222 3LA 18 3LA H241 H241 H 0 0 N N N 35.309 54.290 56.899 1.698 -1.560 -0.890 H241 3LA 19 3LA H242 H242 H 0 0 N N N 33.547 54.438 56.486 1.698 -1.560 0.890 H242 3LA 20 3LA H251 H251 H 0 0 N N N 33.625 52.439 57.689 0.632 0.679 0.890 H251 3LA 21 3LA H252 H252 H 0 0 N N N 33.713 51.881 55.986 0.632 0.679 -0.890 H252 3LA 22 3LA H261 H261 H 0 0 N N N 36.382 52.469 56.772 -0.792 -1.351 -0.890 H261 3LA 23 3LA H262 H262 H 0 0 N N N 35.632 51.550 58.136 -0.792 -1.351 0.890 H262 3LA 24 3LA H271 H271 H 0 0 N N N 35.053 50.512 55.400 -1.857 0.888 0.890 H271 3LA 25 3LA H272 H272 H 0 0 N N N 36.754 50.373 55.929 -1.857 0.888 -0.890 H272 3LA 26 3LA H281 H281 H 0 0 N N N 35.311 49.687 58.226 -3.282 -1.142 -0.890 H281 3LA 27 3LA H282 H282 H 0 0 N N N 34.348 48.957 56.886 -3.282 -1.142 0.890 H282 3LA 28 3LA H291 H291 H 0 0 N N N 36.420 47.888 56.015 -4.347 1.097 0.890 H291 3LA 29 3LA H292 H292 H 0 0 N N N 37.339 48.562 57.392 -4.347 1.097 -0.890 H292 3LA 30 3LA H301 H301 H 0 0 N N N 36.140 47.263 58.984 -5.771 -0.933 -0.890 H301 3LA 31 3LA H302 H302 H 0 0 N N N 34.797 46.935 57.833 -5.771 -0.933 0.890 H302 3LA 32 3LA H311 H311 H 0 0 N N N 36.414 45.619 56.416 -6.837 1.306 0.890 H311 3LA 33 3LA H312 H312 H 0 0 N N N 37.656 45.847 57.686 -6.837 1.306 -0.890 H312 3LA 34 3LA H321 H321 H 0 0 N N N 35.849 43.756 57.595 -8.261 -0.724 -0.890 H321 3LA 35 3LA H322 H322 H 0 0 N N N 36.678 44.333 59.081 -8.261 -0.724 0.890 H322 3LA 36 3LA H323 H323 H 0 0 N N N 35.021 44.909 58.695 -9.042 0.605 -0.000 H323 3LA 37 # # 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 3LA O21 C21 DOUB N N 1 3LA O22 C21 SING N N 2 3LA C21 C22 SING N N 3 3LA C22 C23 SING N N 4 3LA C23 C24 SING N N 5 3LA C23 O15 DOUB N N 6 3LA C24 C25 SING N N 7 3LA C25 C26 SING N N 8 3LA C26 C27 SING N N 9 3LA C27 C28 SING N N 10 3LA C28 C29 SING N N 11 3LA C29 C30 SING N N 12 3LA C30 C31 SING N N 13 3LA C31 C32 SING N N 14 3LA O22 H22 SING N N 15 3LA C22 H221 SING N N 16 3LA C22 H222 SING N N 17 3LA C24 H241 SING N N 18 3LA C24 H242 SING N N 19 3LA C25 H251 SING N N 20 3LA C25 H252 SING N N 21 3LA C26 H261 SING N N 22 3LA C26 H262 SING N N 23 3LA C27 H271 SING N N 24 3LA C27 H272 SING N N 25 3LA C28 H281 SING N N 26 3LA C28 H282 SING N N 27 3LA C29 H291 SING N N 28 3LA C29 H292 SING N N 29 3LA C30 H301 SING N N 30 3LA C30 H302 SING N N 31 3LA C31 H311 SING N N 32 3LA C31 H312 SING N N 33 3LA C32 H321 SING N N 34 3LA C32 H322 SING N N 35 3LA C32 H323 SING 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 3LA SMILES ACDLabs 10.04 "O=C(CCCCCCCCC)CC(=O)O" 3LA SMILES_CANONICAL CACTVS 3.352 "CCCCCCCCCC(=O)CC(O)=O" 3LA SMILES CACTVS 3.352 "CCCCCCCCCC(=O)CC(O)=O" 3LA SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCCCCCCCC(=O)CC(=O)O" 3LA SMILES "OpenEye OEToolkits" 1.6.1 "CCCCCCCCCC(=O)CC(=O)O" 3LA InChI InChI 1.03 "InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)" 3LA InChIKey InChI 1.03 DZHSPYMHDVROSM-UHFFFAOYSA-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 3LA "SYSTEMATIC NAME" ACDLabs 10.04 "3-oxododecanoic acid" 3LA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-oxododecanoic 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 3LA "Create component" 2009-11-16 EBI 3LA "Modify descriptor" 2011-06-04 RCSB 3LA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3LA _pdbx_chem_comp_synonyms.name "3-OXO-LAURIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##