data_0TF # _chem_comp.id 0TF _chem_comp.name N~6~-D-ornithyl-L-lysine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H24 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-06 _chem_comp.pdbx_modified_date 2012-09-14 _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 260.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0TF _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 4FFP _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 0TF O18 O18 O 0 1 N N N 15.156 6.655 27.344 -2.273 2.231 0.816 O18 0TF 1 0TF C11 C11 C 0 1 N N N 15.141 7.882 27.201 -2.332 1.281 0.064 C11 0TF 2 0TF C12 C12 C 0 1 N N R 16.454 8.672 27.232 -3.659 0.854 -0.508 C12 0TF 3 0TF C14 C14 C 0 1 N N N 17.644 8.193 28.141 -4.195 -0.341 0.283 C14 0TF 4 0TF C15 C15 C 0 1 N N N 17.677 6.659 28.344 -5.479 -0.852 -0.373 C15 0TF 5 0TF C16 C16 C 0 1 N N N 19.055 6.125 28.803 -6.015 -2.047 0.418 C16 0TF 6 0TF N17 N17 N 0 1 N N N 18.933 4.656 28.967 -7.248 -2.539 -0.212 N17 0TF 7 0TF N13 N13 N 0 1 N N N 16.885 8.694 25.825 -4.612 1.968 -0.417 N13 0TF 8 0TF N6 N6 N 0 1 N N N 14.014 8.626 26.908 -1.210 0.610 -0.264 N6 0TF 9 0TF C5 C5 C 0 1 N N N 12.603 8.152 26.951 0.081 1.025 0.292 C5 0TF 10 0TF C4 C4 C 0 1 N N N 11.578 9.203 26.409 1.183 0.105 -0.236 C4 0TF 11 0TF C3 C3 C 0 1 N N N 10.224 8.585 25.920 2.531 0.538 0.345 C3 0TF 12 0TF C2 C2 C 0 1 N N N 9.027 9.580 26.016 3.633 -0.382 -0.183 C2 0TF 13 0TF C1 C1 C 0 1 N N S 7.651 8.999 25.581 4.981 0.051 0.398 C1 0TF 14 0TF N7 N7 N 0 1 N N N 7.217 8.033 26.602 5.321 1.390 -0.100 N7 0TF 15 0TF C8 C8 C 0 1 N N N 7.724 8.340 24.213 6.047 -0.927 -0.023 C8 0TF 16 0TF O10 O10 O 0 1 N N N 7.633 7.084 24.157 6.180 -2.095 0.626 O10 0TF 17 0TF O9 O9 O 0 1 N N N 7.903 9.050 23.172 6.781 -0.661 -0.944 O9 0TF 18 0TF H1 H1 H 0 1 N N N 16.213 9.702 27.534 -3.530 0.570 -1.552 H1 0TF 19 0TF H2 H2 H 0 1 N N N 18.589 8.504 27.672 -3.449 -1.136 0.290 H2 0TF 20 0TF H3 H3 H 0 1 N N N 17.547 8.674 29.126 -4.408 -0.033 1.307 H3 0TF 21 0TF H4 H4 H 0 1 N N N 16.929 6.393 29.106 -6.225 -0.058 -0.380 H4 0TF 22 0TF H5 H5 H 0 1 N N N 17.417 6.176 27.390 -5.266 -1.160 -1.397 H5 0TF 23 0TF H6 H6 H 0 1 N N N 19.818 6.356 28.045 -5.269 -2.842 0.425 H6 0TF 24 0TF H7 H7 H 0 1 N N N 19.337 6.587 29.760 -6.228 -1.740 1.442 H7 0TF 25 0TF H8 H8 H 0 1 N N N 19.810 4.279 29.264 -7.622 -3.328 0.292 H8 0TF 26 0TF H9 H9 H 0 1 N N N 18.234 4.454 29.653 -7.933 -1.802 -0.289 H9 0TF 27 0TF H11 H11 H 0 1 N N N 17.746 9.196 25.748 -4.749 2.250 0.542 H11 0TF 28 0TF H12 H12 H 0 1 N N N 17.015 7.757 25.502 -4.312 2.747 -0.984 H12 0TF 29 0TF H14 H14 H 0 1 N N N 14.161 9.578 26.640 -1.256 -0.147 -0.868 H14 0TF 30 0TF H15 H15 H 0 1 N N N 12.345 7.919 27.995 0.291 2.052 -0.005 H15 0TF 31 0TF H16 H16 H 0 1 N N N 12.523 7.240 26.341 0.045 0.962 1.380 H16 0TF 32 0TF H17 H17 H 0 1 N N N 12.041 9.732 25.563 0.972 -0.922 0.062 H17 0TF 33 0TF H18 H18 H 0 1 N N N 11.359 9.919 27.215 1.219 0.168 -1.323 H18 0TF 34 0TF H19 H19 H 0 1 N N N 9.998 7.704 26.539 2.741 1.565 0.048 H19 0TF 35 0TF H20 H20 H 0 1 N N N 10.339 8.276 24.871 2.495 0.475 1.433 H20 0TF 36 0TF H21 H21 H 0 1 N N N 9.250 10.445 25.374 3.422 -1.410 0.115 H21 0TF 37 0TF H22 H22 H 0 1 N N N 8.942 9.911 27.061 3.669 -0.319 -1.270 H22 0TF 38 0TF H23 H23 H 0 1 N N N 6.928 9.827 25.534 4.917 0.073 1.486 H23 0TF 39 0TF H24 H24 H 0 1 N N N 7.175 8.485 27.493 5.386 1.396 -1.107 H24 0TF 40 0TF H25 H25 H 0 1 N N N 6.312 7.681 26.364 4.655 2.076 0.223 H25 0TF 41 0TF H27 H27 H 0 1 N N N 7.718 6.800 23.255 6.878 -2.690 0.320 H27 0TF 42 # 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 0TF O9 C8 DOUB N N 1 0TF O10 C8 SING N N 2 0TF C8 C1 SING N N 3 0TF C1 C2 SING N N 4 0TF C1 N7 SING N N 5 0TF N13 C12 SING N N 6 0TF C3 C2 SING N N 7 0TF C3 C4 SING N N 8 0TF C4 C5 SING N N 9 0TF N6 C5 SING N N 10 0TF N6 C11 SING N N 11 0TF C11 C12 SING N N 12 0TF C11 O18 DOUB N N 13 0TF C12 C14 SING N N 14 0TF C14 C15 SING N N 15 0TF C15 C16 SING N N 16 0TF C16 N17 SING N N 17 0TF C12 H1 SING N N 18 0TF C14 H2 SING N N 19 0TF C14 H3 SING N N 20 0TF C15 H4 SING N N 21 0TF C15 H5 SING N N 22 0TF C16 H6 SING N N 23 0TF C16 H7 SING N N 24 0TF N17 H8 SING N N 25 0TF N17 H9 SING N N 26 0TF N13 H11 SING N N 27 0TF N13 H12 SING N N 28 0TF N6 H14 SING N N 29 0TF C5 H15 SING N N 30 0TF C5 H16 SING N N 31 0TF C4 H17 SING N N 32 0TF C4 H18 SING N N 33 0TF C3 H19 SING N N 34 0TF C3 H20 SING N N 35 0TF C2 H21 SING N N 36 0TF C2 H22 SING N N 37 0TF C1 H23 SING N N 38 0TF N7 H24 SING N N 39 0TF N7 H25 SING N N 40 0TF O10 H27 SING N N 41 # 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 0TF SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCNC(=O)C(N)CCCN" 0TF InChI InChI 1.03 "InChI=1S/C11H24N4O3/c12-6-3-5-8(13)10(16)15-7-2-1-4-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1" 0TF InChIKey InChI 1.03 AOOVWOOUTNDWMA-BDAKNGLRSA-N 0TF SMILES_CANONICAL CACTVS 3.370 "NCCC[C@@H](N)C(=O)NCCCC[C@H](N)C(O)=O" 0TF SMILES CACTVS 3.370 "NCCC[CH](N)C(=O)NCCCC[CH](N)C(O)=O" 0TF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCNC(=O)[C@@H](CCCN)N)C[C@@H](C(=O)O)N" 0TF SMILES "OpenEye OEToolkits" 1.7.6 "C(CCNC(=O)C(CCCN)N)CC(C(=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 0TF "SYSTEMATIC NAME" ACDLabs 12.01 N~6~-D-ornithyl-L-lysine 0TF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[[(2R)-2,5-bis(azanyl)pentanoyl]amino]hexanoic 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 0TF "Create component" 2012-06-06 RCSB 0TF "Initial release" 2012-09-14 RCSB #