data_O12 # _chem_comp.id O12 _chem_comp.name N~5~-dodecanoyl-L-ornithine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C17 H34 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-25 _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 314.463 _chem_comp.one_letter_code X _chem_comp.three_letter_code O12 _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 3CAY _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 O12 N N N 0 1 N N N 21.763 33.242 -16.171 -7.679 1.755 0.471 N O12 1 O12 CA CA C 0 1 N N S 21.141 34.338 -16.895 -7.634 0.521 -0.324 CA O12 2 O12 CB CB C 0 1 N N N 20.548 35.338 -15.898 -6.412 -0.304 0.083 CB O12 3 O12 CG CG C 0 1 N N N 19.379 34.728 -15.135 -5.137 0.459 -0.282 CG O12 4 O12 CD CD C 0 1 N N N 19.041 35.781 -14.072 -3.915 -0.366 0.125 CD O12 5 O12 NE NE N 0 1 N N N 17.859 35.466 -13.354 -2.694 0.364 -0.224 NE O12 6 O12 C1 C1 C 0 1 N N N 17.313 36.495 -12.625 -1.487 -0.173 0.043 C1 O12 7 O12 O1 O1 O 0 1 N N N 17.995 37.502 -12.198 -1.412 -1.262 0.573 O1 O12 8 O12 C2 C2 C 0 1 N N N 16.254 35.864 -11.757 -0.231 0.578 -0.317 C2 O12 9 O12 C3 C3 C 0 1 N N N 16.367 35.995 -10.253 0.991 -0.247 0.090 C3 O12 10 O12 C4 C4 C 0 1 N N N 16.864 34.758 -9.508 2.266 0.516 -0.275 C4 O12 11 O12 C5 C5 C 0 1 N N N 16.947 35.035 -8.002 3.489 -0.309 0.132 C5 O12 12 O12 C6 C6 C 0 1 N N N 18.014 34.136 -7.375 4.764 0.454 -0.233 C6 O12 13 O12 C7 C7 C 0 1 N N N 18.523 34.706 -6.067 5.986 -0.371 0.174 C7 O12 14 O12 C8 C8 C 0 1 N N N 18.270 33.852 -4.843 7.261 0.391 -0.191 C8 O12 15 O12 C9 C9 C 0 1 N N N 19.414 33.865 -3.859 8.483 -0.434 0.216 C9 O12 16 O12 C10 C10 C 0 1 N N N 19.121 34.083 -2.387 9.758 0.329 -0.149 C10 O12 17 O12 C11 C11 C 0 1 N N N 19.919 35.281 -1.896 10.981 -0.496 0.258 C11 O12 18 O12 C12 C12 C 0 1 N N N 19.521 35.754 -0.535 12.255 0.267 -0.107 C12 O12 19 O12 C C C 0 1 N N N 22.133 35.034 -17.813 -8.886 -0.281 -0.077 C O12 20 O12 O O O 0 1 N N N 21.682 35.810 -18.644 -9.547 -0.079 0.914 O O12 21 O12 OXT OXT O 0 1 N Y N 23.431 34.818 -17.666 -9.267 -1.218 -0.959 OXT O12 22 O12 HN HN H 0 1 N N N 21.906 32.471 -16.791 -8.441 2.348 0.177 HN O12 23 O12 HNA HNA H 0 1 N Y N 22.644 33.542 -15.804 -7.742 1.549 1.457 HNA O12 24 O12 HA HA H 0 1 N N N 20.339 33.926 -17.525 -7.567 0.773 -1.382 HA O12 25 O12 HB HB H 0 1 N N N 21.328 35.630 -15.180 -6.434 -0.480 1.159 HB O12 26 O12 HBA HBA H 0 1 N N N 20.182 36.213 -16.456 -6.427 -1.259 -0.442 HBA O12 27 O12 HG HG H 0 1 N N N 18.522 34.540 -15.799 -5.115 0.635 -1.357 HG O12 28 O12 HGA HGA H 0 1 N N N 19.627 33.750 -14.696 -5.122 1.414 0.243 HGA O12 29 O12 HD HD H 0 1 N N N 19.877 35.838 -13.360 -3.937 -0.543 1.201 HD O12 30 O12 HDA HDA H 0 1 N N N 18.876 36.739 -14.587 -3.930 -1.321 -0.400 HDA O12 31 O12 HNE HNE H 0 1 N N N 17.449 34.554 -13.377 -2.754 1.235 -0.648 HNE O12 32 O12 H2 H2 H 0 1 N N N 15.300 36.333 -12.040 -0.209 0.754 -1.392 H2 O12 33 O12 H2A H2A H 0 1 N N N 16.359 34.785 -11.943 -0.216 1.533 0.208 H2A O12 34 O12 H3 H3 H 0 1 N N N 17.078 36.809 -10.047 0.969 -0.423 1.166 H3 O12 35 O12 H3A H3A H 0 1 N N N 15.344 36.173 -9.890 0.976 -1.202 -0.435 H3A O12 36 O12 H4 H4 H 0 1 N N N 16.165 33.927 -9.684 2.289 0.692 -1.350 H4 O12 37 O12 H4A H4A H 0 1 N N N 17.867 34.498 -9.878 2.281 1.471 0.250 H4A O12 38 O12 H5 H5 H 0 1 N N N 17.214 36.089 -7.838 3.466 -0.485 1.208 H5 O12 39 O12 H5A H5A H 0 1 N N N 15.972 34.826 -7.537 3.474 -1.264 -0.393 H5A O12 40 O12 H6 H6 H 0 1 N N N 17.575 33.146 -7.183 4.786 0.630 -1.308 H6 O12 41 O12 H6A H6A H 0 1 N N N 18.860 34.065 -8.074 4.778 1.409 0.292 H6A O12 42 O12 H7 H7 H 0 1 N N N 19.611 34.834 -6.163 5.963 -0.548 1.250 H7 O12 43 O12 H7A H7A H 0 1 N N N 17.970 35.643 -5.906 5.971 -1.327 -0.351 H7A O12 44 O12 H8 H8 H 0 1 N N N 17.374 34.238 -4.334 7.283 0.568 -1.266 H8 O12 45 O12 H8A H8A H 0 1 N N N 18.145 32.815 -5.187 7.276 1.347 0.334 H8A O12 46 O12 H9 H9 H 0 1 N N N 19.900 32.881 -3.936 8.461 -0.610 1.292 H9 O12 47 O12 H9A H9A H 0 1 N N N 20.006 34.746 -4.148 8.468 -1.389 -0.309 H9A O12 48 O12 H10 H10 H 0 1 N N N 18.046 34.273 -2.248 9.781 0.505 -1.224 H10 O12 49 O12 H10A H10A H 0 0 N N N 19.405 33.187 -1.815 9.773 1.284 0.376 H10A O12 50 O12 H11 H11 H 0 1 N N N 20.980 34.992 -1.860 10.958 -0.672 1.334 H11 O12 51 O12 H11A H11A H 0 0 N N N 19.724 36.108 -2.595 10.966 -1.451 -0.267 H11A O12 52 O12 H12 H12 H 0 1 N N N 19.423 34.891 0.140 12.278 0.443 -1.182 H12 O12 53 O12 H12A H12A H 0 0 N N N 20.289 36.438 -0.146 12.271 1.222 0.418 H12A O12 54 O12 H12B H12B H 0 0 N N N 18.558 36.281 -0.598 13.126 -0.321 0.183 H12B O12 55 O12 HOXT HOXT H 0 0 N Y N 23.913 35.348 -18.290 -10.077 -1.707 -0.758 HOXT O12 56 # 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 O12 CA N SING N N 1 O12 N HN SING N N 2 O12 N HNA SING N N 3 O12 C CA SING N N 4 O12 CA CB SING N N 5 O12 CA HA SING N N 6 O12 CB CG SING N N 7 O12 CB HB SING N N 8 O12 CB HBA SING N N 9 O12 CG CD SING N N 10 O12 CG HG SING N N 11 O12 CG HGA SING N N 12 O12 CD NE SING N N 13 O12 CD HD SING N N 14 O12 CD HDA SING N N 15 O12 NE C1 SING N N 16 O12 NE HNE SING N N 17 O12 C1 O1 DOUB N N 18 O12 C1 C2 SING N N 19 O12 C2 C3 SING N N 20 O12 C2 H2 SING N N 21 O12 C2 H2A SING N N 22 O12 C3 C4 SING N N 23 O12 C3 H3 SING N N 24 O12 C3 H3A SING N N 25 O12 C4 C5 SING N N 26 O12 C4 H4 SING N N 27 O12 C4 H4A SING N N 28 O12 C5 C6 SING N N 29 O12 C5 H5 SING N N 30 O12 C5 H5A SING N N 31 O12 C6 C7 SING N N 32 O12 C6 H6 SING N N 33 O12 C6 H6A SING N N 34 O12 C7 C8 SING N N 35 O12 C7 H7 SING N N 36 O12 C7 H7A SING N N 37 O12 C8 C9 SING N N 38 O12 C8 H8 SING N N 39 O12 C8 H8A SING N N 40 O12 C9 C10 SING N N 41 O12 C9 H9 SING N N 42 O12 C9 H9A SING N N 43 O12 C10 C11 SING N N 44 O12 C10 H10 SING N N 45 O12 C10 H10A SING N N 46 O12 C11 C12 SING N N 47 O12 C11 H11 SING N N 48 O12 C11 H11A SING N N 49 O12 C12 H12 SING N N 50 O12 C12 H12A SING N N 51 O12 C12 H12B SING N N 52 O12 O C DOUB N N 53 O12 C OXT SING N N 54 O12 OXT HOXT SING N N 55 # 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 O12 SMILES ACDLabs 10.04 "O=C(NCCCC(N)C(=O)O)CCCCCCCCCCC" O12 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC(=O)NCCC[C@H](N)C(O)=O" O12 SMILES CACTVS 3.341 "CCCCCCCCCCCC(=O)NCCC[CH](N)C(O)=O" O12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)NCCC[C@@H](C(=O)O)N" O12 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC(=O)NCCCC(C(=O)O)N" O12 InChI InChI 1.03 "InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-14-11-12-15(18)17(21)22/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1" O12 InChIKey InChI 1.03 FISWIEVEEGBZND-HNNXBMFYSA-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 O12 "SYSTEMATIC NAME" ACDLabs 10.04 N~5~-dodecanoyl-L-ornithine O12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-(dodecanoylamino)pentanoic 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 O12 "Create component" 2008-02-25 RCSB O12 "Modify descriptor" 2011-06-04 RCSB #