data_LIK # _chem_comp.id LIK _chem_comp.name "3,6-BIS(METHYLENE)DECANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-07-11 _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 196.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LIK _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 LIK O1 O1 O 0 1 N N N 20.075 42.277 3.470 3.686 2.425 0.007 O1 LIK 1 LIK C21 C21 C 0 1 N N N 19.701 43.427 3.821 3.237 1.173 -0.169 C21 LIK 2 LIK O2 O2 O 0 1 N N N 19.967 44.505 3.234 3.462 0.589 -1.202 O2 LIK 3 LIK C14 C14 C 0 1 N N N 18.991 43.540 5.129 2.451 0.494 0.924 C14 LIK 4 LIK C12 C12 C 0 1 N N N 17.534 43.214 5.220 2.067 -0.894 0.479 C12 LIK 5 LIK CC1 CC1 C 0 1 N N N 16.808 42.890 4.175 2.814 -1.918 0.810 CC1 LIK 6 LIK C7 C7 C 0 1 N N N 16.868 43.297 6.555 0.824 -1.104 -0.347 C7 LIK 7 LIK C1 C1 C 0 1 N N N 17.865 43.282 7.715 -0.388 -1.224 0.578 C1 LIK 8 LIK C2 C2 C 0 1 N N N 18.773 42.060 7.711 -1.631 -1.434 -0.248 C2 LIK 9 LIK CC3 CC3 C 0 1 N N N 18.316 40.880 7.315 -2.073 -2.647 -0.470 CC3 LIK 10 LIK C3 C3 C 0 1 N N N 20.197 42.181 8.182 -2.366 -0.248 -0.819 C3 LIK 11 LIK C4 C4 C 0 1 N N N 21.181 41.437 7.275 -3.333 0.306 0.229 C4 LIK 12 LIK C5 C5 C 0 1 N N N 22.531 41.210 7.914 -4.079 1.509 -0.350 C5 LIK 13 LIK C6 C6 C 0 1 N N N 23.404 40.313 7.066 -5.046 2.063 0.698 C6 LIK 14 LIK HO1 HO1 H 0 1 N N N 20.599 42.341 2.680 4.190 2.860 -0.694 HO1 LIK 15 LIK H141 1H14 H 0 0 N N N 19.031 44.616 5.354 1.550 1.070 1.135 H141 LIK 16 LIK H142 2H14 H 0 0 N N N 19.502 42.848 5.814 3.061 0.431 1.825 H142 LIK 17 LIK HC11 1HC1 H 0 0 N N N 17.169 42.824 3.159 3.705 -1.767 1.402 HC11 LIK 18 LIK HC12 2HC1 H 0 0 N N N 15.793 42.700 4.491 2.539 -2.912 0.491 HC12 LIK 19 LIK H71 1H7 H 0 1 N N N 16.220 42.414 6.660 0.927 -2.018 -0.932 H71 LIK 20 LIK H72 2H7 H 0 1 N N N 16.297 44.236 6.600 0.687 -0.256 -1.018 H72 LIK 21 LIK H11 1H1 H 0 1 N N N 17.283 43.256 8.648 -0.491 -0.310 1.163 H11 LIK 22 LIK H12 2H1 H 0 1 N N N 18.496 44.180 7.638 -0.251 -2.072 1.249 H12 LIK 23 LIK HC31 1HC3 H 0 0 N N N 17.312 40.673 6.974 -1.547 -3.497 -0.060 HC31 LIK 24 LIK HC32 2HC3 H 0 0 N N N 19.118 40.161 7.391 -2.964 -2.797 -1.061 HC32 LIK 25 LIK H31 1H3 H 0 1 N N N 20.258 41.731 9.184 -2.925 -0.558 -1.702 H31 LIK 26 LIK H32 2H3 H 0 1 N N N 20.471 43.246 8.193 -1.649 0.524 -1.096 H32 LIK 27 LIK H41 1H4 H 0 1 N N N 21.342 42.062 6.384 -2.774 0.615 1.112 H41 LIK 28 LIK H42 2H4 H 0 1 N N N 20.748 40.456 7.030 -4.050 -0.467 0.506 H42 LIK 29 LIK H51 1H5 H 0 1 N N N 22.375 40.721 8.887 -4.638 1.199 -1.233 H51 LIK 30 LIK H52 2H5 H 0 1 N N N 23.033 42.181 8.035 -3.362 2.282 -0.627 H52 LIK 31 LIK H61 1H6 H 0 1 N N N 22.882 39.363 6.881 -5.577 2.921 0.285 H61 LIK 32 LIK H62 2H6 H 0 1 N N N 24.349 40.116 7.594 -5.763 1.290 0.975 H62 LIK 33 LIK H63 3H6 H 0 1 N N N 23.616 40.807 6.107 -4.487 2.373 1.581 H63 LIK 34 # 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 LIK O1 C21 SING N N 1 LIK O1 HO1 SING N N 2 LIK C21 O2 DOUB N N 3 LIK C21 C14 SING N N 4 LIK C14 C12 SING N N 5 LIK C14 H141 SING N N 6 LIK C14 H142 SING N N 7 LIK C12 CC1 DOUB N N 8 LIK C12 C7 SING N N 9 LIK CC1 HC11 SING N N 10 LIK CC1 HC12 SING N N 11 LIK C7 C1 SING N N 12 LIK C7 H71 SING N N 13 LIK C7 H72 SING N N 14 LIK C1 C2 SING N N 15 LIK C1 H11 SING N N 16 LIK C1 H12 SING N N 17 LIK C2 CC3 DOUB N N 18 LIK C2 C3 SING N N 19 LIK CC3 HC31 SING N N 20 LIK CC3 HC32 SING N N 21 LIK C3 C4 SING N N 22 LIK C3 H31 SING N N 23 LIK C3 H32 SING N N 24 LIK C4 C5 SING N N 25 LIK C4 H41 SING N N 26 LIK C4 H42 SING N N 27 LIK C5 C6 SING N N 28 LIK C5 H51 SING N N 29 LIK C5 H52 SING N N 30 LIK C6 H61 SING N N 31 LIK C6 H62 SING N N 32 LIK C6 H63 SING N N 33 # 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 LIK SMILES ACDLabs 10.04 "O=C(O)CC(=C)\CC/C(=C)CCCC" LIK SMILES_CANONICAL CACTVS 3.341 "CCCCC(=C)CCC(=C)CC(O)=O" LIK SMILES CACTVS 3.341 "CCCCC(=C)CCC(=C)CC(O)=O" LIK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC(=C)CCC(=C)CC(=O)O" LIK SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(=C)CCC(=C)CC(=O)O" LIK InChI InChI 1.03 "InChI=1S/C12H20O2/c1-4-5-6-10(2)7-8-11(3)9-12(13)14/h2-9H2,1H3,(H,13,14)" LIK InChIKey InChI 1.03 YOHXQMVSYCADHX-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 LIK "SYSTEMATIC NAME" ACDLabs 10.04 "3,6-dimethylidenedecanoic acid" LIK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,6-dimethylidenedecanoic 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 LIK "Create component" 2006-07-11 RCSB LIK "Modify descriptor" 2011-06-04 RCSB #