data_OYL # _chem_comp.id OYL _chem_comp.name 1-ethyl-L-histidine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-28 _chem_comp.pdbx_modified_date 2023-11-03 _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 183.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OYL _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 4OYL _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 OYL C C C 0 1 N N N Y N Y -16.506 37.160 3.754 3.307 0.054 0.133 C OYL 1 OYL O O O 0 1 N N N Y N Y -15.417 37.421 4.332 3.918 -0.967 0.347 O OYL 2 OYL CA CA C 0 1 N N S Y N N -16.452 36.654 2.312 1.900 -0.009 -0.402 CA OYL 3 OYL N N N 0 1 N N N Y Y N -17.637 35.820 2.005 1.668 -1.322 -1.019 N OYL 4 OYL CB CB C 0 1 N N N N N N -16.257 37.764 1.267 0.909 0.197 0.745 CB OYL 5 OYL CG CG C 0 1 Y N N N N N -17.337 38.844 1.249 -0.493 0.257 0.193 CG OYL 6 OYL CD2 CD2 C 0 1 Y N N N N N -18.427 38.963 0.413 -1.529 -0.511 0.580 CD2 OYL 7 OYL NE2 NE2 N 0 1 Y N N N N N -19.094 40.090 0.750 -2.607 -0.129 -0.171 NE2 OYL 8 OYL CE1 CE1 C 0 1 Y N N N N N -18.439 40.701 1.750 -2.192 0.860 -0.992 CE1 OYL 9 OYL ND1 ND1 N 0 1 Y N N N N N -17.383 39.937 2.068 -0.928 1.089 -0.764 ND1 OYL 10 OYL CZ CZ C 0 1 N N N N N N -20.336 40.620 0.130 -3.959 -0.689 -0.100 CZ OYL 11 OYL CT CT C 0 1 N N N N N N -20.532 40.159 -1.299 -4.781 0.093 0.927 CT OYL 12 OYL OXT OXT O 0 1 N Y N Y N Y -17.708 37.465 4.297 3.880 1.243 0.376 OXT OYL 13 OYL HA H1 H 0 1 N N N Y N N -15.570 36.001 2.242 1.760 0.772 -1.148 H1 OYL 14 OYL H2 H2 H 0 1 N Y N Y Y N -17.735 35.110 2.702 1.792 -2.064 -0.346 H2 OYL 15 OYL H H3 H 0 1 N N N Y Y N -18.456 36.394 1.997 0.753 -1.367 -1.442 H3 OYL 16 OYL H5 H5 H 0 1 N N N N N N -16.231 37.294 0.273 0.988 -0.633 1.447 H5 OYL 17 OYL H6 H6 H 0 1 N N N N N N -15.292 38.252 1.467 1.137 1.131 1.259 H6 OYL 18 OYL H7 H7 H 0 1 N N N N N N -18.700 38.276 -0.374 -1.512 -1.281 1.337 H7 OYL 19 OYL H8 H8 H 0 1 N N N N N N -18.712 41.637 2.214 -2.806 1.379 -1.713 H8 OYL 20 OYL H9 H9 H 0 1 N N N N N N -20.290 41.719 0.140 -4.435 -0.617 -1.078 H9 OYL 21 OYL H10 H10 H 0 1 N N N N N N -21.196 40.283 0.727 -3.903 -1.735 0.201 H10 OYL 22 OYL H11 H11 H 0 1 N N N N N N -21.465 40.585 -1.697 -4.305 0.021 1.905 H11 OYL 23 OYL H12 H12 H 0 1 N N N N N N -19.684 40.496 -1.913 -4.837 1.140 0.626 H12 OYL 24 OYL H13 H13 H 0 1 N N N N N N -20.590 39.061 -1.325 -5.787 -0.323 0.980 H13 OYL 25 OYL HXT HXT H 0 1 N Y N Y N Y -17.578 37.885 5.139 4.783 1.232 0.723 HXT OYL 26 # 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 OYL CT CZ SING N N 1 OYL CZ NE2 SING N N 2 OYL CD2 NE2 SING Y N 3 OYL CD2 CG DOUB Y N 4 OYL NE2 CE1 SING Y N 5 OYL CG CB SING N N 6 OYL CG ND1 SING Y N 7 OYL CB CA SING N N 8 OYL CE1 ND1 DOUB Y N 9 OYL N CA SING N N 10 OYL CA C SING N N 11 OYL C O DOUB N N 12 OYL C OXT SING N N 13 OYL CA HA SING N N 14 OYL N H2 SING N N 15 OYL N H SING N N 16 OYL CB H5 SING N N 17 OYL CB H6 SING N N 18 OYL CD2 H7 SING N N 19 OYL CE1 H8 SING N N 20 OYL CZ H9 SING N N 21 OYL CZ H10 SING N N 22 OYL CT H11 SING N N 23 OYL CT H12 SING N N 24 OYL CT H13 SING N N 25 OYL OXT HXT SING N N 26 # 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 OYL SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1ncn(c1)CC" OYL InChI InChI 1.03 "InChI=1S/C8H13N3O2/c1-2-11-4-6(10-5-11)3-7(9)8(12)13/h4-5,7H,2-3,9H2,1H3,(H,12,13)/t7-/m0/s1" OYL InChIKey InChI 1.03 OAXCYOTUTFGTCJ-ZETCQYMHSA-N OYL SMILES_CANONICAL CACTVS 3.385 "CCn1cnc(C[C@H](N)C(O)=O)c1" OYL SMILES CACTVS 3.385 "CCn1cnc(C[CH](N)C(O)=O)c1" OYL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCn1cc(nc1)C[C@@H](C(=O)O)N" OYL SMILES "OpenEye OEToolkits" 1.9.2 "CCn1cc(nc1)CC(C(=O)O)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 OYL "SYSTEMATIC NAME" ACDLabs 12.01 1-ethyl-L-histidine OYL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-(1-ethylimidazol-4-yl)propanoic 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 OYL "Create component" 2014-02-28 RCSB OYL "Initial release" 2014-06-25 RCSB OYL "Modify descriptor" 2014-09-05 RCSB OYL "Modify backbone" 2023-11-03 PDBE #