data_HXD # _chem_comp.id HXD _chem_comp.name "(3R)-3-HYDROXYDODECANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H24 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 3-OH-DODECANOATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-31 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 216.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HXD _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 2DDH _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 HXD C11 C11 C 0 1 N N N 28.219 6.993 63.020 6.961 -0.546 -0.227 C11 HXD 1 HXD C10 C10 C 0 1 N N N 28.316 6.079 61.800 5.756 0.355 0.051 C10 HXD 2 HXD C12 C12 C 0 1 N N N 28.991 6.376 64.190 8.252 0.242 0.005 C12 HXD 3 HXD C9 C9 C 0 1 N N N 27.010 6.042 60.999 4.466 -0.434 -0.181 C9 HXD 4 HXD C8 C8 C 0 1 N N N 25.868 5.354 61.753 3.261 0.467 0.097 C8 HXD 5 HXD C7 C7 C 0 1 N N N 25.855 3.822 61.684 1.970 -0.322 -0.134 C7 HXD 6 HXD C6 C6 C 0 1 N N N 26.886 3.108 62.563 0.765 0.579 0.144 C6 HXD 7 HXD C5 C5 C 0 1 N N N 27.038 1.634 62.172 -0.525 -0.209 -0.088 C5 HXD 8 HXD C4 C4 C 0 1 N N N 27.523 1.498 60.722 -1.730 0.691 0.190 C4 HXD 9 HXD C3 C3 C 0 1 N N R 28.026 0.121 60.284 -3.021 -0.097 -0.042 C3 HXD 10 HXD O8 O8 O 0 1 N N N 28.001 0.059 58.852 -3.111 -1.155 0.915 O8 HXD 11 HXD C2 C2 C 0 1 N N N 29.464 -0.065 60.773 -4.223 0.836 0.115 C2 HXD 12 HXD C1 C1 C 0 1 N N N 30.123 -1.303 60.164 -5.486 0.090 -0.233 C1 HXD 13 HXD O1 O1 O 0 1 N N N 30.475 -2.206 60.952 -6.673 0.713 -0.167 O1 HXD 14 HXD O O O 0 1 N N N 30.258 -1.322 58.921 -5.430 -1.068 -0.572 O HXD 15 HXD H111 1H11 H 0 0 N N N 27.163 7.112 63.303 6.927 -0.891 -1.261 H111 HXD 16 HXD H112 2H11 H 0 0 N N N 28.650 7.975 62.776 6.935 -1.405 0.443 H112 HXD 17 HXD H101 1H10 H 0 0 N N N 28.525 5.059 62.156 5.791 0.699 1.085 H101 HXD 18 HXD H102 2H10 H 0 0 N N N 29.118 6.452 61.146 5.783 1.214 -0.619 H102 HXD 19 HXD H121 1H12 H 0 0 N N N 28.544 5.406 64.453 8.278 1.101 -0.666 H121 HXD 20 HXD H122 2H12 H 0 0 N N N 28.942 7.050 65.058 8.287 0.587 1.038 H122 HXD 21 HXD H123 3H12 H 0 0 N N N 30.042 6.228 63.899 9.110 -0.400 -0.194 H123 HXD 22 HXD H91 1H9 H 0 1 N N N 27.199 5.464 60.083 4.431 -0.778 -1.215 H91 HXD 23 HXD H92 2H9 H 0 1 N N N 26.708 7.077 60.782 4.440 -1.293 0.489 H92 HXD 24 HXD H81 1H8 H 0 1 N N N 24.939 5.688 61.268 3.296 0.811 1.131 H81 HXD 25 HXD H82 2H8 H 0 1 N N N 25.955 5.636 62.813 3.287 1.326 -0.573 H82 HXD 26 HXD H71 1H7 H 0 1 N N N 26.111 3.563 60.646 1.936 -0.666 -1.168 H71 HXD 27 HXD H72 2H7 H 0 1 N N N 24.858 3.486 62.006 1.944 -1.181 0.536 H72 HXD 28 HXD H61 1H6 H 0 1 N N N 26.541 3.154 63.606 0.800 0.923 1.177 H61 HXD 29 HXD H62 2H6 H 0 1 N N N 27.859 3.608 62.444 0.792 1.438 -0.526 H62 HXD 30 HXD H51 1H5 H 0 1 N N N 26.058 1.143 62.263 -0.560 -0.554 -1.122 H51 HXD 31 HXD H52 2H5 H 0 1 N N N 27.772 1.160 62.841 -0.551 -1.069 0.582 H52 HXD 32 HXD H41 1H4 H 0 1 N N N 28.395 2.164 60.644 -1.695 1.036 1.224 H41 HXD 33 HXD H42 2H4 H 0 1 N N N 26.672 1.752 60.073 -1.704 1.551 -0.480 H42 HXD 34 HXD H3 H3 H 0 1 N N N 27.388 -0.669 60.707 -3.015 -0.516 -1.048 H3 HXD 35 HXD HO8 HO8 H 0 1 N N N 27.995 0.940 58.496 -3.113 -0.742 1.789 HO8 HXD 36 HXD H21 1H2 H 0 1 N N N 29.438 -0.196 61.865 -4.280 1.185 1.146 H21 HXD 37 HXD H22 2H2 H 0 1 N N N 30.050 0.821 60.486 -4.110 1.690 -0.553 H22 HXD 38 HXD HO1 HO1 H 0 1 N N N 30.866 -2.920 60.462 -7.483 0.235 -0.390 HO1 HXD 39 # # 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 HXD C11 C10 SING N N 1 HXD C11 C12 SING N N 2 HXD C11 H111 SING N N 3 HXD C11 H112 SING N N 4 HXD C10 C9 SING N N 5 HXD C10 H101 SING N N 6 HXD C10 H102 SING N N 7 HXD C12 H121 SING N N 8 HXD C12 H122 SING N N 9 HXD C12 H123 SING N N 10 HXD C9 C8 SING N N 11 HXD C9 H91 SING N N 12 HXD C9 H92 SING N N 13 HXD C8 C7 SING N N 14 HXD C8 H81 SING N N 15 HXD C8 H82 SING N N 16 HXD C7 C6 SING N N 17 HXD C7 H71 SING N N 18 HXD C7 H72 SING N N 19 HXD C6 C5 SING N N 20 HXD C6 H61 SING N N 21 HXD C6 H62 SING N N 22 HXD C5 C4 SING N N 23 HXD C5 H51 SING N N 24 HXD C5 H52 SING N N 25 HXD C4 C3 SING N N 26 HXD C4 H41 SING N N 27 HXD C4 H42 SING N N 28 HXD C3 O8 SING N N 29 HXD C3 C2 SING N N 30 HXD C3 H3 SING N N 31 HXD O8 HO8 SING N N 32 HXD C2 C1 SING N N 33 HXD C2 H21 SING N N 34 HXD C2 H22 SING N N 35 HXD C1 O1 SING N N 36 HXD C1 O DOUB N N 37 HXD O1 HO1 SING N N 38 # # 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 HXD SMILES ACDLabs 10.04 "O=C(O)CC(O)CCCCCCCCC" HXD SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCC[C@@H](O)CC(O)=O" HXD SMILES CACTVS 3.341 "CCCCCCCCC[CH](O)CC(O)=O" HXD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCC[C@H](CC(=O)O)O" HXD SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(CC(=O)O)O" HXD InChI InChI 1.03 "InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1" HXD InChIKey InChI 1.03 MUCMKTPAZLSKTL-LLVKDONJSA-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 HXD "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-hydroxydodecanoic acid" HXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-hydroxydodecanoic 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 HXD "Create component" 2006-01-31 RCSB HXD "Modify descriptor" 2011-06-04 RCSB HXD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HXD _pdbx_chem_comp_synonyms.name 3-OH-DODECANOATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##