data_DON # _chem_comp.id DON _chem_comp.name 6-DIAZENYL-5-OXO-L-NORLEUCINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N3 O3" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms "(S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 173.170 _chem_comp.one_letter_code L _chem_comp.three_letter_code DON _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DON O O O 0 1 N N N 56.846 8.161 22.650 4.162 0.971 2.538 O DON 1 DON C C C 0 1 N N N 56.697 8.908 21.645 3.134 0.917 3.202 C DON 2 DON OXT OXT O 0 1 N Y N 56.788 8.517 20.453 2.919 1.710 4.284 OXT DON 3 DON CA CA C 0 1 N N S 56.387 10.422 21.938 1.957 0.004 2.913 CA DON 4 DON N N N 0 1 N N N 57.550 11.027 22.590 2.270 -0.703 1.668 N DON 5 DON CB CB C 0 1 N N N 56.036 11.303 20.712 1.755 -1.018 4.040 CB DON 6 DON C1E C1E C 0 1 N N N 55.097 12.500 21.045 0.565 -1.955 3.834 C1E DON 7 DON C1D C1D C 0 1 N N N 53.858 12.445 20.143 0.356 -2.918 4.988 C1D DON 8 DON O1J O1J O 0 1 N N N 53.739 11.491 19.382 1.067 -2.855 5.991 O1J DON 9 DON C1C C1C C 0 1 N N N 52.826 13.391 20.092 -0.746 -3.942 4.834 C1C DON 10 DON N1B N1B N 0 1 N N N 52.651 14.514 20.770 -0.786 -4.759 6.045 N1B DON 11 DON N1A N1A N 0 1 N N N 52.384 15.648 21.395 -1.682 -5.623 5.988 N1A DON 12 DON HXT HOXT H 0 1 N Y N 56.983 7.587 20.438 3.644 2.333 4.502 HXT DON 13 DON HA HA H 0 1 N N N 55.484 10.399 22.566 1.052 0.595 2.738 HA DON 14 DON H 1HN H 0 1 N N N 58.276 11.165 21.916 1.704 -0.515 0.872 H DON 15 DON H2 2HN H 0 1 N Y N 57.290 11.908 22.985 2.891 -1.478 1.718 H2 DON 16 DON HB2 1HB H 0 1 N N N 56.974 11.709 20.305 2.657 -1.636 4.145 HB2 DON 17 DON HB3 2HB H 0 1 N N N 55.500 10.662 19.997 1.630 -0.489 4.994 HB3 DON 18 DON H1E1 1H1E H 0 0 N N N 54.786 12.440 22.099 -0.359 -1.387 3.679 H1E1 DON 19 DON H1E2 2H1E H 0 0 N N N 55.633 13.445 20.874 0.713 -2.551 2.926 H1E2 DON 20 DON H1C1 1H1C H 0 0 N N N 52.860 13.736 19.048 -1.704 -3.433 4.700 H1C1 DON 21 DON H1C2 2H1C H 0 0 N N N 52.045 12.792 20.584 -0.538 -4.579 3.971 H1C2 DON 22 DON H1A1 1H1A H 0 0 N N N 52.317 15.479 22.378 -1.707 -6.194 6.840 H1A1 DON 23 # # 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 DON O C DOUB N N 1 DON C OXT SING N N 2 DON C CA SING N N 3 DON OXT HXT SING N N 4 DON CA N SING N N 5 DON CA CB SING N N 6 DON CA HA SING N N 7 DON N H SING N N 8 DON N H2 SING N N 9 DON CB C1E SING N N 10 DON CB HB2 SING N N 11 DON CB HB3 SING N N 12 DON C1E C1D SING N N 13 DON C1E H1E1 SING N N 14 DON C1E H1E2 SING N N 15 DON C1D O1J DOUB N N 16 DON C1D C1C SING N N 17 DON C1C N1B SING N N 18 DON C1C H1C1 SING N N 19 DON C1C H1C2 SING N N 20 DON N1B N1A DOUB N N 21 DON N1A H1A1 SING N N 22 # # 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 DON SMILES ACDLabs 10.04 "O=C(O)C(N)CCC(=O)CN=[N@H]" DON SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCC(=O)CN=N)C(O)=O" DON SMILES CACTVS 3.341 "N[CH](CCC(=O)CN=N)C(O)=O" DON SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)CN=N)[C@@H](C(=O)O)N" DON SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)CN=N)C(C(=O)O)N" DON InChI InChI 1.03 "InChI=1S/C6H11N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h5,8H,1-3,7H2,(H,11,12)/t5-/m0/s1" DON InChIKey InChI 1.03 CKRLZVNSTCQAJW-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 DON "SYSTEMATIC NAME" ACDLabs 10.04 6-diazenyl-5-oxo-L-norleucine DON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-diazenyl-5-oxo-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 DON "Create component" 2007-02-08 RCSB DON "Modify descriptor" 2011-06-04 RCSB DON "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DON _pdbx_chem_comp_synonyms.name "(S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##