data_IKT # _chem_comp.id IKT _chem_comp.name "3-(1-AMINOETHYL)NONANEDIOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H21 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 231.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IKT _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 1DAE _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 IKT C1 C1 C 0 1 N N N -2.411 24.430 15.080 -1.509 -0.130 -3.701 C1 IKT 1 IKT O1 O1 O 0 1 N N N -1.392 24.660 14.424 -2.045 -0.886 -2.926 O1 IKT 2 IKT O2 O2 O 0 1 N N N -2.416 24.413 16.323 -2.204 0.381 -4.729 O2 IKT 3 IKT C2 C2 C 0 1 N N N -3.703 24.181 14.309 -0.059 0.236 -3.514 C2 IKT 4 IKT C3 C3 C 0 1 N N S -3.607 24.223 12.763 0.448 -0.348 -2.195 C3 IKT 5 IKT C4 C4 C 0 1 N N N -4.643 25.245 12.298 -0.265 0.332 -1.026 C4 IKT 6 IKT C5 C5 C 0 1 N N N -4.776 25.452 10.805 0.242 -0.252 0.292 C5 IKT 7 IKT C6 C6 C 0 1 N N N -5.777 26.560 10.541 -0.471 0.428 1.461 C6 IKT 8 IKT C7 C7 C 0 1 N N N -5.896 26.794 9.038 0.036 -0.156 2.780 C7 IKT 9 IKT C8 C8 C 0 1 N N N -6.841 27.949 8.657 -0.677 0.524 3.949 C8 IKT 10 IKT C9 C9 C 0 1 N N N -6.840 28.140 7.141 -0.176 -0.051 5.249 C9 IKT 11 IKT O3 O3 O 0 1 N N N -7.553 27.439 6.418 0.665 -0.918 5.240 O3 IKT 12 IKT O4 O4 O 0 1 N N N -6.080 28.973 6.651 -0.666 0.398 6.415 O4 IKT 13 IKT "C1'" "C1'" C 0 1 N N S -3.827 22.844 12.126 1.955 -0.111 -2.080 "C1'" IKT 14 IKT "C2'" "C2'" C 0 1 N N N -5.040 22.152 12.732 2.251 1.381 -2.239 "C2'" IKT 15 IKT "N1'" "N1'" N 0 1 N N N -2.653 22.032 12.350 2.651 -0.863 -3.132 "N1'" IKT 16 IKT HO2 HO2 H 0 1 N N N -3.200 24.235 16.828 -3.134 0.145 -4.849 HO2 IKT 17 IKT H21 1H2 H 0 1 N N N -4.150 23.211 14.630 0.040 1.321 -3.493 H21 IKT 18 IKT H22 2H2 H 0 1 N N N -4.488 24.892 14.655 0.526 -0.166 -4.340 H22 IKT 19 IKT H3 H3 H 0 1 N N N -2.582 24.520 12.440 0.246 -1.419 -2.171 H3 IKT 20 IKT H41 1H4 H 0 1 N N N -5.638 24.989 12.729 -0.063 1.403 -1.051 H41 IKT 21 IKT H42 2H4 H 0 1 N N N -4.449 26.224 12.794 -1.339 0.164 -1.108 H42 IKT 22 IKT H51 1H5 H 0 1 N N N -3.792 25.644 10.315 0.040 -1.323 0.317 H51 IKT 23 IKT H52 2H5 H 0 1 N N N -5.037 24.509 10.269 1.316 -0.083 0.374 H52 IKT 24 IKT H61 1H6 H 0 1 N N N -6.765 26.355 11.014 -0.269 1.499 1.437 H61 IKT 25 IKT H62 2H6 H 0 1 N N N -5.525 27.495 11.093 -1.545 0.260 1.379 H62 IKT 26 IKT H71 1H7 H 0 1 N N N -4.888 26.946 8.584 -0.165 -1.227 2.805 H71 IKT 27 IKT H72 2H7 H 0 1 N N N -6.196 25.854 8.518 1.110 0.012 2.863 H72 IKT 28 IKT H81 1H8 H 0 1 N N N -7.869 27.799 9.060 -0.475 1.595 3.925 H81 IKT 29 IKT H82 2H8 H 0 1 N N N -6.591 28.891 9.198 -1.751 0.356 3.867 H82 IKT 30 IKT HO4 HO4 H 0 1 N N N -6.079 29.091 5.708 -0.344 0.028 7.249 HO4 IKT 31 IKT "H1'" "H1'" H 0 1 N N N -4.006 22.977 11.033 2.302 -0.448 -1.103 "H1'" IKT 32 IKT "H2'1" "1H2'" H 0 0 N N N -5.199 21.150 12.269 3.325 1.549 -2.156 "H2'1" IKT 33 IKT "H2'2" "2H2'" H 0 0 N N N -4.963 22.085 13.842 1.904 1.717 -3.216 "H2'2" IKT 34 IKT "H2'3" "3H2'" H 0 0 N N N -5.953 22.787 12.663 1.734 1.939 -1.458 "H2'3" IKT 35 IKT HN11 1HN1 H 0 0 N N N -2.799 21.115 11.926 2.375 -0.453 -4.012 HN11 IKT 36 IKT HN12 2HN1 H 0 0 N N N -2.406 21.969 13.337 3.636 -0.674 -3.021 HN12 IKT 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 IKT C1 O1 DOUB N N 1 IKT C1 O2 SING N N 2 IKT C1 C2 SING N N 3 IKT O2 HO2 SING N N 4 IKT C2 C3 SING N N 5 IKT C2 H21 SING N N 6 IKT C2 H22 SING N N 7 IKT C3 C4 SING N N 8 IKT C3 "C1'" SING N N 9 IKT C3 H3 SING N N 10 IKT C4 C5 SING N N 11 IKT C4 H41 SING N N 12 IKT C4 H42 SING N N 13 IKT C5 C6 SING N N 14 IKT C5 H51 SING N N 15 IKT C5 H52 SING N N 16 IKT C6 C7 SING N N 17 IKT C6 H61 SING N N 18 IKT C6 H62 SING N N 19 IKT C7 C8 SING N N 20 IKT C7 H71 SING N N 21 IKT C7 H72 SING N N 22 IKT C8 C9 SING N N 23 IKT C8 H81 SING N N 24 IKT C8 H82 SING N N 25 IKT C9 O3 DOUB N N 26 IKT C9 O4 SING N N 27 IKT O4 HO4 SING N N 28 IKT "C1'" "C2'" SING N N 29 IKT "C1'" "N1'" SING N N 30 IKT "C1'" "H1'" SING N N 31 IKT "C2'" "H2'1" SING N N 32 IKT "C2'" "H2'2" SING N N 33 IKT "C2'" "H2'3" SING N N 34 IKT "N1'" HN11 SING N N 35 IKT "N1'" HN12 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 IKT SMILES ACDLabs 10.04 "O=C(O)CCCCCC(C(N)C)CC(=O)O" IKT SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)[C@@H](CCCCCC(O)=O)CC(O)=O" IKT SMILES CACTVS 3.341 "C[CH](N)[CH](CCCCCC(O)=O)CC(O)=O" IKT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@@H](CCCCCC(=O)O)CC(=O)O)N" IKT SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(CCCCCC(=O)O)CC(=O)O)N" IKT InChI InChI 1.03 "InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1" IKT InChIKey InChI 1.03 NHQUUILSXUJSSP-IUCAKERBSA-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 IKT "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid" IKT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-[(1S)-1-aminoethyl]nonanedioic 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 IKT "Create component" 1999-07-08 RCSB IKT "Modify descriptor" 2011-06-04 RCSB #