data_6HN # _chem_comp.id 6HN _chem_comp.name 6-nitro-L-norleucine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-11 _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 176.170 _chem_comp.one_letter_code K _chem_comp.three_letter_code 6HN _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 3F80 _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 6HN N1 N1 N 1 1 N N N 17.257 -15.834 41.280 3.917 0.118 -0.047 N1 6HN 1 6HN N N N 0 1 N N N 22.301 -11.914 40.284 -2.372 -1.807 0.104 N 6HN 2 6HN CA CA C 0 1 N N S 22.299 -12.309 41.719 -2.292 -0.384 0.462 CA 6HN 3 6HN C C C 0 1 N N N 23.266 -13.488 41.949 -3.501 0.337 -0.075 C 6HN 4 6HN OXT OXT O 0 1 N Y N 23.409 -13.972 43.106 -3.862 1.521 0.444 OXT 6HN 5 6HN O O O 0 1 N N N 23.917 -13.968 40.980 -4.146 -0.150 -0.974 O 6HN 6 6HN CB CB C 0 1 N N N 20.843 -12.643 42.146 -1.025 0.224 -0.142 CB 6HN 7 6HN CG CG C 0 1 N N N 20.411 -14.058 41.755 0.206 -0.424 0.496 CG 6HN 8 6HN CD CD C 0 1 N N N 18.980 -14.303 42.206 1.473 0.184 -0.107 CD 6HN 9 6HN CE CE C 0 1 N N N 18.604 -15.731 41.818 2.704 -0.464 0.531 CE 6HN 10 6HN O2 O2 O 0 1 N N N 16.547 -16.916 41.547 4.005 1.325 -0.192 O2 6HN 11 6HN O1 O1 O -1 1 N N N 16.741 -14.886 40.507 4.840 -0.604 -0.379 O1 6HN 12 6HN H H H 0 1 N Y N 22.301 -10.917 40.212 -3.166 -2.247 0.544 H 6HN 13 6HN HN2 HN2 H 0 1 N N N 23.118 -12.280 39.839 -2.401 -1.926 -0.898 HN2 6HN 14 6HN HA HA H 0 1 N N N 22.658 -11.480 42.346 -2.262 -0.284 1.547 HA 6HN 15 6HN HB HB H 0 1 N N N 20.775 -12.552 43.240 -1.013 0.045 -1.217 HB 6HN 16 6HN HBA HBA H 0 1 N N N 20.177 -11.939 41.625 -1.010 1.297 0.048 HBA 6HN 17 6HN HG HG H 0 1 N N N 20.473 -14.169 40.662 0.194 -0.245 1.572 HG 6HN 18 6HN HGA HGA H 0 1 N N N 21.075 -14.788 42.241 0.191 -1.497 0.306 HGA 6HN 19 6HN HD HD H 0 1 N N N 18.902 -14.176 43.296 1.485 0.005 -1.183 HD 6HN 20 6HN HDA HDA H 0 1 N N N 18.299 -13.584 41.726 1.487 1.257 0.083 HDA 6HN 21 6HN HE HE H 0 1 N N N 18.667 -16.362 42.717 2.689 -1.537 0.341 HE 6HN 22 6HN HEA HEA H 0 1 N N N 19.302 -16.057 41.032 2.692 -0.285 1.606 HEA 6HN 23 6HN HXT HXT H 0 1 N Y N 24.037 -14.685 43.076 -4.644 1.946 0.066 HXT 6HN 24 # 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 6HN N1 CE SING N N 1 6HN N1 O2 DOUB N N 2 6HN N1 O1 SING N N 3 6HN N CA SING N N 4 6HN N H SING N N 5 6HN N HN2 SING N N 6 6HN CA C SING N N 7 6HN CA CB SING N N 8 6HN CA HA SING N N 9 6HN C OXT SING N N 10 6HN C O DOUB N N 11 6HN CB CG SING N N 12 6HN CB HB SING N N 13 6HN CB HBA SING N N 14 6HN CG CD SING N N 15 6HN CG HG SING N N 16 6HN CG HGA SING N N 17 6HN CD CE SING N N 18 6HN CD HD SING N N 19 6HN CD HDA SING N N 20 6HN CE HE SING N N 21 6HN CE HEA SING N N 22 6HN OXT HXT SING N N 23 # 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 6HN SMILES ACDLabs 10.04 "[O-][N+](=O)CCCCC(N)C(=O)O" 6HN SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCC[N+]([O-])=O)C(O)=O" 6HN SMILES CACTVS 3.341 "N[CH](CCCC[N+]([O-])=O)C(O)=O" 6HN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC[N+](=O)[O-])C[C@@H](C(=O)O)N" 6HN SMILES "OpenEye OEToolkits" 1.5.0 "C(CC[N+](=O)[O-])CC(C(=O)O)N" 6HN InChI InChI 1.03 "InChI=1S/C6H12N2O4/c7-5(6(9)10)3-1-2-4-8(11)12/h5H,1-4,7H2,(H,9,10)/t5-/m0/s1" 6HN InChIKey InChI 1.03 LMSAJWJHQUHKSX-YFKPBYRVSA-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 6HN "SYSTEMATIC NAME" ACDLabs 10.04 6-nitro-L-norleucine 6HN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-nitro-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 6HN "Create component" 2008-11-11 RCSB 6HN "Modify descriptor" 2011-06-04 RCSB #