data_85J # _chem_comp.id 85J _chem_comp.name N-propyl-L-glutamine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-05 _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 188.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 85J _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 5U66 _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 85J N N N 0 1 N N N Y Y N 22.872 71.586 43.165 -2.630 1.845 0.226 N 85J 1 85J CA CA C 0 1 N N S Y N N 24.325 71.512 43.120 -2.543 0.529 -0.421 CA 85J 2 85J C C C 0 1 N N N Y N Y 24.805 70.075 43.067 -3.752 -0.292 -0.052 C 85J 3 85J O O O 0 1 N N N Y N Y 25.616 69.667 42.281 -4.402 -0.005 0.926 O 85J 4 85J CB CB C 0 1 N N N N N N 24.896 72.116 44.420 -1.276 -0.188 0.049 CB 85J 5 85J CG CG C 0 1 N N N N N N 25.034 73.625 44.364 -0.045 0.582 -0.435 CG 85J 6 85J CD CD C 0 1 N N N N N N 25.950 74.021 43.231 1.203 -0.124 0.028 CD 85J 7 85J OE1 OE1 O 0 1 N N N N N N 25.489 74.387 42.121 1.117 -1.143 0.680 OE1 85J 8 85J NE2 NE2 N 0 1 N N N N N N 27.258 73.897 43.492 2.415 0.376 -0.283 NE2 85J 9 85J CZ CZ C 0 1 N N N N N N 28.306 74.173 42.486 3.628 -0.310 0.167 CZ 85J 10 85J CT CT C 0 1 N N N N N N 28.482 72.894 41.673 4.859 0.460 -0.316 CT 85J 11 85J CI CI C 0 1 N N N N N N 29.279 73.177 40.410 6.126 -0.258 0.153 CI 85J 12 85J OXT O1 O 0 1 N Y N Y N Y 24.017 69.005 43.757 -4.106 -1.343 -0.809 O1 85J 13 85J H2 H17 H 0 1 N Y N Y Y N 22.587 72.544 43.199 -3.424 2.365 -0.116 H1 85J 14 85J H H2 H 0 1 N N N Y Y N 22.491 71.154 42.347 -2.663 1.753 1.230 H2 85J 15 85J HA H4 H 0 1 N N N Y N N 24.716 72.068 42.255 -2.508 0.658 -1.503 H4 85J 16 85J H5 H5 H 0 1 N N N N N N 24.224 71.856 45.251 -1.269 -0.238 1.137 H5 85J 17 85J H6 H6 H 0 1 N N N N N N 25.889 71.680 44.602 -1.257 -1.198 -0.361 H6 85J 18 85J H7 H7 H 0 1 N N N N N N 25.453 73.987 45.314 -0.052 0.632 -1.523 H7 85J 19 85J H8 H8 H 0 1 N N N N N N 24.043 74.075 44.205 -0.065 1.592 -0.025 H8 85J 20 85J H9 H9 H 0 1 N N N N N N 27.538 73.605 44.407 2.484 1.191 -0.804 H9 85J 21 85J H10 H10 H 0 1 N N N N N N 29.250 74.438 42.985 3.635 -0.360 1.256 H10 85J 22 85J H11 H11 H 0 1 N N N N N N 27.994 74.999 41.830 3.647 -1.320 -0.243 H11 85J 23 85J H12 H12 H 0 1 N N N N N N 27.493 72.500 41.397 4.852 0.509 -1.405 H12 85J 24 85J H13 H13 H 0 1 N N N N N N 29.017 72.149 42.280 4.840 1.469 0.094 H13 85J 25 85J H14 H14 H 0 1 N N N N N N 29.398 72.247 39.835 6.133 -0.307 1.242 H14 85J 26 85J H15 H15 H 0 1 N N N N N N 28.746 73.920 39.799 6.145 -1.267 -0.257 H15 85J 27 85J H16 H16 H 0 1 N N N N N N 30.270 73.569 40.682 7.003 0.291 -0.191 H16 85J 28 85J HXT H1 H 0 1 N Y N Y N Y 24.300 68.153 43.447 -4.888 -1.839 -0.532 H17 85J 29 # 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 85J CI CT SING N N 1 85J CT CZ SING N N 2 85J OE1 CD DOUB N N 3 85J O C DOUB N N 4 85J CZ NE2 SING N N 5 85J C CA SING N N 6 85J CA N SING N N 7 85J CA CB SING N N 8 85J CD NE2 SING N N 9 85J CD CG SING N N 10 85J CG CB SING N N 11 85J C OXT SING N N 12 85J N H2 SING N N 13 85J N H SING N N 14 85J CA HA SING N N 15 85J CB H5 SING N N 16 85J CB H6 SING N N 17 85J CG H7 SING N N 18 85J CG H8 SING N N 19 85J NE2 H9 SING N N 20 85J CZ H10 SING N N 21 85J CZ H11 SING N N 22 85J CT H12 SING N N 23 85J CT H13 SING N N 24 85J CI H14 SING N N 25 85J CI H15 SING N N 26 85J CI H16 SING N N 27 85J OXT HXT SING N N 28 # 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 85J SMILES ACDLabs 12.01 "NC(CCC(NCCC)=O)C(O)=O" 85J InChI InChI 1.03 "InChI=1S/C8H16N2O3/c1-2-5-10-7(11)4-3-6(9)8(12)13/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1" 85J InChIKey InChI 1.03 PFRXQAMOMSLGRY-LURJTMIESA-N 85J SMILES_CANONICAL CACTVS 3.385 "CCCNC(=O)CC[C@H](N)C(O)=O" 85J SMILES CACTVS 3.385 "CCCNC(=O)CC[CH](N)C(O)=O" 85J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCNC(=O)CC[C@@H](C(=O)O)N" 85J SMILES "OpenEye OEToolkits" 2.0.6 "CCCNC(=O)CCC(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 85J "SYSTEMATIC NAME" ACDLabs 12.01 N-propyl-L-glutamine 85J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5-oxidanylidene-5-(propylamino)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 85J "Create component" 2017-01-05 RCSB 85J "Initial release" 2017-05-24 RCSB 85J "Modify backbone" 2023-11-03 PDBE #