data_LN7 # _chem_comp.id LN7 _chem_comp.name "N~5~-[(1S)-1-aminopentyl]-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-20 _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 217.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LN7 _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 3P8E _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 LN7 C C C 0 1 N N N -28.611 19.324 -21.637 -4.893 -0.616 0.146 C LN7 1 LN7 N N N 0 1 N N N -26.990 19.321 -23.491 -3.982 1.425 -0.808 N LN7 2 LN7 CA CA C 0 1 N N S -27.187 18.941 -22.073 -3.724 -0.003 -0.580 CA LN7 3 LN7 CB CB C 0 1 N N N -26.186 19.695 -21.196 -2.458 -0.164 0.264 CB LN7 4 LN7 CD CD C 0 1 N N N -25.280 20.117 -18.876 0.015 0.185 0.320 CD LN7 5 LN7 NE NE N 0 1 N N N -25.448 19.749 -17.461 1.175 0.674 -0.437 NE LN7 6 LN7 CG CG C 0 1 N N N -26.297 19.321 -19.717 -1.250 0.345 -0.524 CG LN7 7 LN7 CZ CZ C 0 1 N N S -24.645 20.556 -16.519 2.411 0.535 0.344 CZ LN7 8 LN7 OA1 OA1 O 0 1 N N N -29.120 18.668 -20.696 -5.082 -1.945 0.114 OA1 LN7 9 LN7 OA2 OA2 O 0 1 N N N -29.149 20.279 -22.251 -5.659 0.088 0.761 OA2 LN7 10 LN7 CH1 CH1 C 0 1 N N N -25.028 22.026 -16.791 3.513 -0.046 -0.544 CH1 LN7 11 LN7 NH2 NH2 N 0 1 N N N -25.013 20.092 -15.175 2.826 1.853 0.842 NH2 LN7 12 LN7 CI1 CI1 C 0 1 N N N -26.758 22.131 -15.076 5.865 -0.887 -0.589 CI1 LN7 13 LN7 CK1 CK1 C 0 1 N N N -25.819 22.992 -14.223 7.115 -1.148 0.255 CK1 LN7 14 LN7 CT1 CT1 C 0 1 N N N -26.494 22.372 -16.556 4.763 -0.307 0.300 CT1 LN7 15 LN7 HN HN H 0 1 N N N -26.065 19.073 -23.778 -4.113 1.912 0.066 HN LN7 16 LN7 HNA HNA H 0 1 N N N -27.656 18.839 -24.061 -3.242 1.845 -1.349 HNA LN7 17 LN7 HA HA H 0 1 N N N -27.036 17.857 -21.964 -3.587 -0.505 -1.538 HA LN7 18 LN7 HB HB H 0 1 N N N -25.170 19.451 -21.540 -2.560 0.411 1.185 HB LN7 19 LN7 HBA HBA H 0 1 N N N -26.379 20.773 -21.297 -2.315 -1.217 0.508 HBA LN7 20 LN7 HD HD H 0 1 N N N -24.258 19.876 -19.204 0.158 -0.868 0.564 HD LN7 21 LN7 HDA HDA H 0 1 N N N -25.456 21.195 -19.003 -0.087 0.760 1.240 HDA LN7 22 LN7 HNE HNE H 0 1 N N N -26.412 19.872 -17.225 1.253 0.200 -1.325 HNE LN7 23 LN7 HG HG H 0 1 N N N -27.313 19.550 -19.364 -1.148 -0.230 -1.445 HG LN7 24 LN7 HGA HGA H 0 1 N N N -26.095 18.246 -19.602 -1.393 1.398 -0.768 HGA LN7 25 LN7 HZ HZ H 0 1 N N N -23.554 20.461 -16.625 2.234 -0.133 1.188 HZ LN7 26 LN7 HOA1 HOA1 H 0 0 N N N -29.989 19.003 -20.509 -5.845 -2.292 0.595 HOA1 LN7 27 LN7 HH1 HH1 H 0 1 N N N -24.426 22.656 -16.119 3.170 -0.982 -0.984 HH1 LN7 28 LN7 HH1A HH1A H 0 0 N N N -24.802 22.238 -17.846 3.752 0.663 -1.337 HH1A LN7 29 LN7 HNH2 HNH2 H 0 0 N N N -24.496 20.607 -14.491 2.996 2.491 0.079 HNH2 LN7 30 LN7 HNHA HNHA H 0 0 N N N -25.992 20.234 -15.030 2.143 2.229 1.483 HNHA LN7 31 LN7 HI1 HI1 H 0 1 N N N -27.801 22.396 -14.846 6.104 -0.178 -1.382 HI1 LN7 32 LN7 HI1A HI1A H 0 0 N N N -26.585 21.069 -14.846 5.522 -1.823 -1.029 HI1A LN7 33 LN7 HK1 HK1 H 0 1 N N N -26.020 22.809 -13.157 7.458 -0.212 0.695 HK1 LN7 34 LN7 HK1A HK1A H 0 0 N N N -24.775 22.730 -14.450 6.877 -1.857 1.048 HK1A LN7 35 LN7 HK1B HK1B H 0 0 N N N -25.989 24.055 -14.450 7.900 -1.562 -0.378 HK1B LN7 36 LN7 HT1 HT1 H 0 1 N N N -26.689 23.423 -16.817 5.106 0.629 0.740 HT1 LN7 37 LN7 HT1A HT1A H 0 0 N N N -27.145 21.735 -17.173 4.524 -1.016 1.093 HT1A LN7 38 # 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 LN7 OA2 C DOUB N N 1 LN7 CA C SING N N 2 LN7 C OA1 SING N N 3 LN7 N CA SING N N 4 LN7 N HN SING N N 5 LN7 N HNA SING N N 6 LN7 CA CB SING N N 7 LN7 CA HA SING N N 8 LN7 CB CG SING N N 9 LN7 CB HB SING N N 10 LN7 CB HBA SING N N 11 LN7 CG CD SING N N 12 LN7 CD NE SING N N 13 LN7 CD HD SING N N 14 LN7 CD HDA SING N N 15 LN7 NE CZ SING N N 16 LN7 NE HNE SING N N 17 LN7 CG HG SING N N 18 LN7 CG HGA SING N N 19 LN7 CH1 CZ SING N N 20 LN7 CZ NH2 SING N N 21 LN7 CZ HZ SING N N 22 LN7 OA1 HOA1 SING N N 23 LN7 CH1 CT1 SING N N 24 LN7 CH1 HH1 SING N N 25 LN7 CH1 HH1A SING N N 26 LN7 NH2 HNH2 SING N N 27 LN7 NH2 HNHA SING N N 28 LN7 CT1 CI1 SING N N 29 LN7 CI1 CK1 SING N N 30 LN7 CI1 HI1 SING N N 31 LN7 CI1 HI1A SING N N 32 LN7 CK1 HK1 SING N N 33 LN7 CK1 HK1A SING N N 34 LN7 CK1 HK1B SING N N 35 LN7 CT1 HT1 SING N N 36 LN7 CT1 HT1A SING N N 37 # 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 LN7 SMILES ACDLabs 12.01 "O=C(O)C(N)CCCNC(N)CCCC" LN7 SMILES_CANONICAL CACTVS 3.370 "CCCC[C@@H](N)NCCC[C@H](N)C(O)=O" LN7 SMILES CACTVS 3.370 "CCCC[CH](N)NCCC[CH](N)C(O)=O" LN7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC[C@@H](N)NCCC[C@@H](C(=O)O)N" LN7 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCC(N)NCCCC(C(=O)O)N" LN7 InChI InChI 1.03 "InChI=1S/C10H23N3O2/c1-2-3-6-9(12)13-7-4-5-8(11)10(14)15/h8-9,13H,2-7,11-12H2,1H3,(H,14,15)/t8-,9-/m0/s1" LN7 InChIKey InChI 1.03 RLYDQIKERMGUOF-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 LN7 "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-[(1S)-1-aminopentyl]-L-ornithine" LN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-5-[[(1S)-1-azanylpentyl]amino]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 LN7 "Create component" 2010-10-20 RCSB LN7 "Modify descriptor" 2011-06-04 RCSB #