data_LN6 # _chem_comp.id LN6 _chem_comp.name "N~5~-[(1E)-pentanimidoyl]-L-ornithine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N5-(1-iminopentyl)-L-ornithine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 215.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LN6 _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 3P8P _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 LN6 C C C 0 1 N N N -5.029 -2.170 21.625 4.987 -0.298 0.060 C LN6 1 LN6 N N N 0 1 N N N -3.351 -2.342 23.393 3.791 1.779 -0.343 N LN6 2 LN6 CA CA C 0 1 N N S -3.589 -1.846 22.030 3.739 0.492 0.364 CA LN6 3 LN6 CB CB C 0 1 N N N -2.606 -2.513 21.065 2.512 -0.296 -0.100 CB LN6 4 LN6 CD CD C 0 1 N N N -1.501 -2.358 18.797 0.014 -0.341 -0.144 CD LN6 5 LN6 NE NE N 0 1 N N N -1.753 -3.724 18.314 -1.202 0.370 0.257 NE LN6 6 LN6 CG CG C 0 1 N N N -2.641 -1.853 19.685 1.242 0.447 0.319 CG LN6 7 LN6 CZ CZ C 0 1 N N N -2.715 -3.978 17.431 -2.432 -0.149 -0.052 CZ LN6 8 LN6 OA1 OA1 O 0 1 N N N -5.461 -1.651 20.573 5.651 -0.028 -0.912 OA1 LN6 9 LN6 OA2 OA2 O 0 1 N N N -5.671 -2.927 22.384 5.363 -1.297 0.874 OA2 LN6 10 LN6 CH1 CH1 C 0 1 N N N -2.947 -5.412 16.951 -3.683 0.582 0.361 CH1 LN6 11 LN6 NH2 NH2 N 0 1 N N N -3.445 -2.986 16.928 -2.519 -1.266 -0.697 NH2 LN6 12 LN6 CI1 CI1 C 0 1 N N N -1.529 -5.088 14.891 -6.181 0.537 0.316 CI1 LN6 13 LN6 CK1 CK1 C 0 1 N N N -0.349 -5.620 14.074 -7.408 -0.250 -0.147 CK1 LN6 14 LN6 CT1 CT1 C 0 1 N N N -1.749 -5.928 16.151 -4.910 -0.205 -0.103 CT1 LN6 15 LN6 HN HN H 0 1 N N N -2.411 -2.134 23.665 4.556 2.345 -0.008 HN LN6 16 LN6 HNA HNA H 0 1 N N N -3.987 -1.898 24.025 3.852 1.641 -1.340 HNA LN6 17 LN6 HA HA H 0 1 N N N -3.438 -0.757 21.994 3.673 0.669 1.437 HA LN6 18 LN6 HB HB H 0 1 N N N -1.589 -2.423 21.476 2.533 -0.396 -1.185 HB LN6 19 LN6 HBA HBA H 0 1 N N N -2.878 -3.573 20.958 2.522 -1.286 0.357 HBA LN6 20 LN6 HD HD H 0 1 N N N -0.570 -2.356 19.382 0.024 -1.331 0.312 HD LN6 21 LN6 HDA HDA H 0 1 N N N -1.405 -1.688 17.930 0.036 -0.441 -1.230 HDA LN6 22 LN6 HNE HNE H 0 1 N N N -1.190 -4.477 18.656 -1.137 1.208 0.741 HNE LN6 23 LN6 HG HG H 0 1 N N N -3.600 -2.091 19.202 1.220 0.547 1.404 HG LN6 24 LN6 HGA HGA H 0 1 N N N -2.540 -0.765 19.809 1.232 1.436 -0.138 HGA LN6 25 LN6 HOA2 HOA2 H 0 0 N N N -6.548 -3.052 22.040 6.170 -1.775 0.638 HOA2 LN6 26 LN6 HH1 HH1 H 0 1 N N N -3.097 -6.061 17.826 -3.704 0.683 1.446 HH1 LN6 27 LN6 HH1A HH1A H 0 0 N N N -3.840 -5.433 16.309 -3.693 1.572 -0.096 HH1A LN6 28 LN6 HNH2 HNH2 H 0 0 N N N -4.104 -3.312 16.250 -3.390 -1.634 -0.915 HNH2 LN6 29 LN6 HI1 HI1 H 0 1 N N N -1.319 -4.049 15.186 -6.191 1.527 -0.140 HI1 LN6 30 LN6 HI1A HI1A H 0 0 N N N -2.438 -5.127 14.273 -6.202 0.637 1.401 HI1A LN6 31 LN6 HK1 HK1 H 0 1 N N N -0.214 -4.999 13.176 -8.313 0.279 0.151 HK1 LN6 32 LN6 HK1A HK1A H 0 0 N N N 0.565 -5.585 14.685 -7.387 -0.351 -1.232 HK1A LN6 33 LN6 HK1B HK1B H 0 0 N N N -0.550 -6.659 13.774 -7.398 -1.240 0.309 HK1B LN6 34 LN6 HT1 HT1 H 0 1 N N N -0.848 -5.872 16.780 -4.889 -0.306 -1.188 HT1 LN6 35 LN6 HT1A HT1A H 0 0 N N N -1.938 -6.971 15.857 -4.901 -1.195 0.354 HT1A LN6 36 # # 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 LN6 OA1 C DOUB N N 1 LN6 C CA SING N N 2 LN6 C OA2 SING N N 3 LN6 CA N SING N N 4 LN6 N HN SING N N 5 LN6 N HNA SING N N 6 LN6 CB CA SING N N 7 LN6 CA HA SING N N 8 LN6 CG CB SING N N 9 LN6 CB HB SING N N 10 LN6 CB HBA SING N N 11 LN6 NE CD SING N N 12 LN6 CD CG SING N N 13 LN6 CD HD SING N N 14 LN6 CD HDA SING N N 15 LN6 CZ NE SING N N 16 LN6 NE HNE SING N N 17 LN6 CG HG SING N N 18 LN6 CG HGA SING N N 19 LN6 NH2 CZ DOUB N N 20 LN6 CH1 CZ SING N N 21 LN6 OA2 HOA2 SING N N 22 LN6 CT1 CH1 SING N N 23 LN6 CH1 HH1 SING N N 24 LN6 CH1 HH1A SING N N 25 LN6 NH2 HNH2 SING N N 26 LN6 CK1 CI1 SING N N 27 LN6 CI1 CT1 SING N N 28 LN6 CI1 HI1 SING N N 29 LN6 CI1 HI1A SING N N 30 LN6 CK1 HK1 SING N N 31 LN6 CK1 HK1A SING N N 32 LN6 CK1 HK1B SING N N 33 LN6 CT1 HT1 SING N N 34 LN6 CT1 HT1A SING N N 35 # # 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 LN6 SMILES ACDLabs 12.01 "O=C(O)C(N)CCCNC(=[N@H])CCCC" LN6 SMILES_CANONICAL CACTVS 3.370 "CCCCC(=N)NCCC[C@H](N)C(O)=O" LN6 SMILES CACTVS 3.370 "CCCCC(=N)NCCC[CH](N)C(O)=O" LN6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\CCCC)/NCCC[C@@H](C(=O)O)N" LN6 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCC(=N)NCCCC(C(=O)O)N" LN6 InChI InChI 1.03 "InChI=1S/C10H21N3O2/c1-2-3-6-9(12)13-7-4-5-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1" LN6 InChIKey InChI 1.03 YJYNJYPKPDAGPU-QMMMGPOBSA-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 LN6 "SYSTEMATIC NAME" ACDLabs 12.01 "N~5~-[(1E)-pentanimidoyl]-L-ornithine" LN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-5-(pentanimidoylamino)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 LN6 "Create component" 2010-10-20 RCSB LN6 "Modify descriptor" 2011-06-04 RCSB LN6 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LN6 _pdbx_chem_comp_synonyms.name "N5-(1-iminopentyl)-L-ornithine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##