data_LC4 # _chem_comp.id LC4 _chem_comp.name "12-(1H-imidazol-1-yl)dodecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H26 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-13 _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 266.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LC4 _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 3LC4 _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 LC4 O1 O1 O 0 1 N N N -21.450 -42.110 26.166 -8.090 -1.559 0.009 O1 LC4 1 LC4 C2 C2 C 0 1 N N N -22.310 -42.190 27.076 -8.242 -0.360 0.002 C2 LC4 2 LC4 O17 O17 O 0 1 N N N -22.263 -43.168 27.870 -9.479 0.160 0.004 O17 LC4 3 LC4 C3 C3 C 0 1 N N N -23.382 -41.095 27.252 -7.042 0.552 -0.005 C3 LC4 4 LC4 C4 C4 C 0 1 N N N -24.529 -41.027 26.242 -5.763 -0.288 0.001 C4 LC4 5 LC4 C5 C5 C 0 1 N N N -25.822 -41.540 26.862 -4.545 0.638 -0.006 C5 LC4 6 LC4 C6 C6 C 0 1 N N N -26.899 -40.471 27.043 -3.266 -0.202 -0.000 C6 LC4 7 LC4 C7 C7 C 0 1 N N N -28.057 -41.005 27.898 -2.048 0.723 -0.006 C7 LC4 8 LC4 C18 C18 C 0 1 N N N -29.110 -39.976 28.332 -0.769 -0.117 -0.001 C18 LC4 9 LC4 C19 C19 C 0 1 N N N -29.923 -40.502 29.529 0.449 0.809 -0.007 C19 LC4 10 LC4 C8 C8 C 0 1 N N N -30.767 -39.449 30.268 1.728 -0.031 -0.002 C8 LC4 11 LC4 C9 C9 C 0 1 N N N -30.480 -39.424 31.772 2.946 0.895 -0.008 C9 LC4 12 LC4 C10 C10 C 0 1 N N N -31.693 -39.508 32.707 4.225 0.055 -0.003 C10 LC4 13 LC4 C11 C11 C 0 1 N N N -31.557 -40.585 33.803 5.443 0.980 -0.009 C11 LC4 14 LC4 N12 N12 N 0 1 Y N N -30.779 -40.247 35.020 6.668 0.176 -0.004 N12 LC4 15 LC4 C13 C13 C 0 1 Y N N -29.682 -39.471 35.101 7.346 -0.277 -1.103 C13 LC4 16 LC4 C14 C14 C 0 1 Y N N -29.269 -39.424 36.412 8.407 -0.971 -0.647 C14 LC4 17 LC4 N15 N15 N 0 1 Y N N -30.125 -40.190 37.107 8.377 -0.942 0.694 N15 LC4 18 LC4 C16 C16 C 0 1 Y N N -31.044 -40.697 36.258 7.341 -0.252 1.086 C16 LC4 19 LC4 HO17 HO17 H 0 0 N N N -21.533 -43.730 27.638 -10.218 -0.465 0.012 HO17 LC4 20 LC4 H3 H3 H 0 1 N N N -23.841 -41.261 28.238 -7.063 1.175 -0.899 H3 LC4 21 LC4 H3A H3A H 0 1 N N N -22.857 -40.130 27.196 -7.063 1.187 0.881 H3A LC4 22 LC4 H4 H4 H 0 1 N N N -24.670 -39.982 25.928 -5.741 -0.911 0.895 H4 LC4 23 LC4 H4A H4A H 0 1 N N N -24.277 -41.648 25.370 -5.741 -0.923 -0.885 H4A LC4 24 LC4 H5 H5 H 0 1 N N N -26.228 -42.320 26.201 -4.567 1.261 -0.900 H5 LC4 25 LC4 H5A H5A H 0 1 N N N -25.582 -41.950 27.854 -4.566 1.272 0.880 H5A LC4 26 LC4 H6 H6 H 0 1 N N N -26.457 -39.597 27.543 -3.244 -0.825 0.894 H6 LC4 27 LC4 H6A H6A H 0 1 N N N -27.286 -40.181 26.055 -3.244 -0.837 -0.886 H6A LC4 28 LC4 H7 H7 H 0 1 N N N -28.575 -41.772 27.304 -2.069 1.346 -0.901 H7 LC4 29 LC4 H7A H7A H 0 1 N N N -27.619 -41.430 28.813 -2.069 1.358 0.879 H7A LC4 30 LC4 H18 H18 H 0 1 N N N -28.603 -39.044 28.623 -0.747 -0.740 0.893 H18 LC4 31 LC4 H18A H18A H 0 0 N N N -29.792 -39.783 27.491 -0.748 -0.752 -0.887 H18A LC4 32 LC4 H19 H19 H 0 1 N N N -30.611 -41.272 29.150 0.428 1.432 -0.901 H19 LC4 33 LC4 H19A H19A H 0 0 N N N -29.211 -40.924 30.253 0.428 1.444 0.878 H19A LC4 34 LC4 H8 H8 H 0 1 N N N -30.533 -38.458 29.851 1.750 -0.654 0.892 H8 LC4 35 LC4 H8A H8A H 0 1 N N N -31.831 -39.686 30.119 1.750 -0.666 -0.888 H8A LC4 36 LC4 H9 H9 H 0 1 N N N -29.839 -40.290 31.994 2.925 1.518 -0.902 H9 LC4 37 LC4 H9A H9A H 0 1 N N N -29.969 -38.474 31.989 2.925 1.530 0.878 H9A LC4 38 LC4 H10 H10 H 0 1 N N N -31.812 -38.532 33.200 4.247 -0.568 0.891 H10 LC4 39 LC4 H10A H10A H 0 0 N N N -32.577 -39.749 32.099 4.247 -0.580 -0.888 H10A LC4 40 LC4 H11 H11 H 0 1 N N N -32.577 -40.827 34.137 5.422 1.603 -0.903 H11 LC4 41 LC4 H11A H11A H 0 0 N N N -31.058 -41.448 33.338 5.422 1.615 0.877 H11A LC4 42 LC4 H13 H13 H 0 1 N N N -29.205 -38.968 34.273 7.082 -0.111 -2.136 H13 LC4 43 LC4 H14 H14 H 0 1 N N N -28.423 -38.879 36.805 9.151 -1.464 -1.254 H14 LC4 44 LC4 H16 H16 H 0 1 N N N -31.857 -41.355 36.529 7.066 -0.057 2.112 H16 LC4 45 # 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 LC4 O1 C2 DOUB N N 1 LC4 C2 C3 SING N N 2 LC4 C2 O17 SING N N 3 LC4 O17 HO17 SING N N 4 LC4 C4 C3 SING N N 5 LC4 C3 H3 SING N N 6 LC4 C3 H3A SING N N 7 LC4 C4 C5 SING N N 8 LC4 C4 H4 SING N N 9 LC4 C4 H4A SING N N 10 LC4 C5 C6 SING N N 11 LC4 C5 H5 SING N N 12 LC4 C5 H5A SING N N 13 LC4 C6 C7 SING N N 14 LC4 C6 H6 SING N N 15 LC4 C6 H6A SING N N 16 LC4 C7 C18 SING N N 17 LC4 C7 H7 SING N N 18 LC4 C7 H7A SING N N 19 LC4 C18 C19 SING N N 20 LC4 C18 H18 SING N N 21 LC4 C18 H18A SING N N 22 LC4 C19 C8 SING N N 23 LC4 C19 H19 SING N N 24 LC4 C19 H19A SING N N 25 LC4 C8 C9 SING N N 26 LC4 C8 H8 SING N N 27 LC4 C8 H8A SING N N 28 LC4 C9 C10 SING N N 29 LC4 C9 H9 SING N N 30 LC4 C9 H9A SING N N 31 LC4 C10 C11 SING N N 32 LC4 C10 H10 SING N N 33 LC4 C10 H10A SING N N 34 LC4 C11 N12 SING N N 35 LC4 C11 H11 SING N N 36 LC4 C11 H11A SING N N 37 LC4 N12 C13 SING Y N 38 LC4 N12 C16 SING Y N 39 LC4 C13 C14 DOUB Y N 40 LC4 C13 H13 SING N N 41 LC4 C14 N15 SING Y N 42 LC4 C14 H14 SING N N 43 LC4 C16 N15 DOUB Y N 44 LC4 C16 H16 SING N N 45 # 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 LC4 SMILES_CANONICAL CACTVS 3.352 "OC(=O)CCCCCCCCCCCn1ccnc1" LC4 SMILES CACTVS 3.352 "OC(=O)CCCCCCCCCCCn1ccnc1" LC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cn(cn1)CCCCCCCCCCCC(=O)O" LC4 SMILES "OpenEye OEToolkits" 1.7.0 "c1cn(cn1)CCCCCCCCCCCC(=O)O" LC4 InChI InChI 1.03 "InChI=1S/C15H26N2O2/c18-15(19)10-8-6-4-2-1-3-5-7-9-12-17-13-11-16-14-17/h11,13-14H,1-10,12H2,(H,18,19)" LC4 InChIKey InChI 1.03 XMSOPSLXOAQSRQ-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 LC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "12-imidazol-1-yldodecanoic 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 LC4 "Create component" 2010-01-13 RCSB LC4 "Modify descriptor" 2011-06-04 RCSB #