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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h13,15H 
IKT InChIKey         InChI                1.02b NHQUUILSXUJSSP-UPXQXRDADF                                                                                              
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                                                                                             
# 
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" 
# 
