data_85G # _chem_comp.id 85G _chem_comp.name N-ethyl-L-glutamine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H14 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 174.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 85G _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 85G N N N 0 1 N N N Y Y N 28.589 66.382 35.920 -2.101 1.868 0.194 N 85G 1 85G CA CA C 0 1 N N S Y N N 30.025 66.646 35.572 -2.036 0.543 -0.436 CA 85G 2 85G C C C 0 1 N N N Y N Y 30.923 65.457 35.716 -3.266 -0.248 -0.070 C 85G 3 85G O O O 0 1 N N N Y N Y 31.860 65.290 34.935 -3.920 0.065 0.896 O 85G 4 85G CB CB C 0 1 N N N N N N 30.559 67.761 36.400 -0.790 -0.196 0.057 CB 85G 5 85G CG CG C 0 1 N N N N N N 30.015 69.109 35.938 0.463 0.542 -0.422 CG 85G 6 85G CD CD C 0 1 N N N N N N 30.273 70.141 37.023 1.690 -0.185 0.064 CD 85G 7 85G OE1 OE1 O 0 1 N N N N N N 31.323 70.041 37.672 1.575 -1.194 0.727 OE1 85G 8 85G CK CK C 0 1 N N N N N N 29.431 71.969 39.526 5.362 0.315 -0.246 CK 85G 9 85G CY CY C 0 1 N N N N N N 29.835 72.455 38.136 4.109 -0.422 0.233 CY 85G 10 85G NM NM N 0 1 N N N N N N 29.353 71.478 37.124 2.916 0.285 -0.239 NM 85G 11 85G H H3 H 0 1 N N N Y Y N 28.057 67.220 35.799 -2.148 1.789 1.199 H1 85G 12 85G H2 H2 H 0 1 N Y N Y Y N 28.227 65.668 35.321 -1.319 2.441 -0.087 H2 85G 13 85G HA H4 H 0 1 N N N Y N N 30.059 66.964 34.519 -1.986 0.657 -1.519 H4 85G 14 85G H6 H6 H 0 1 N N N N N N 30.269 67.599 37.449 -0.796 -0.232 1.146 H6 85G 15 85G H7 H7 H 0 1 N N N N N N 31.656 67.772 36.321 -0.788 -1.211 -0.340 H7 85G 16 85G H8 H8 H 0 1 N N N N N N 30.522 69.414 35.010 0.469 0.578 -1.511 H8 85G 17 85G H9 H9 H 0 1 N N N N N N 28.933 69.028 35.755 0.461 1.557 -0.024 H9 85G 18 85G H10 H10 H 0 1 N N N N N N 29.783 72.686 40.282 5.360 1.331 0.151 H10 85G 19 85G H11 H11 H 0 1 N N N N N N 28.335 71.887 39.581 6.249 -0.211 0.105 H11 85G 20 85G H12 H12 H 0 1 N N N N N N 29.883 70.984 39.716 5.368 0.352 -1.335 H12 85G 21 85G H13 H13 H 0 1 N N N N N N 30.930 72.537 38.078 4.111 -1.437 -0.165 H13 85G 22 85G H14 H14 H 0 1 N N N N N N 29.383 73.439 37.943 4.103 -0.458 1.322 H14 85G 23 85G H15 H15 H 0 1 N N N N N N 28.541 71.629 36.560 3.008 1.092 -0.770 H15 85G 24 85G OXT O1 O 0 1 N Y N Y N Y 30.525 64.432 36.708 -3.634 -1.300 -0.818 O1 85G 25 85G HXT H1 H 0 1 N Y N Y N Y 31.094 63.676 36.628 -4.430 -1.776 -0.544 H3 85G 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 85G O C DOUB N N 1 85G CA C SING N N 2 85G CA N SING N N 3 85G CA CB SING N N 4 85G CG CB SING N N 5 85G CG CD SING N N 6 85G CD NM SING N N 7 85G CD OE1 DOUB N N 8 85G NM CY SING N N 9 85G CY CK SING N N 10 85G N H SING N N 11 85G N H2 SING N N 12 85G CA HA SING N N 13 85G CB H6 SING N N 14 85G CB H7 SING N N 15 85G CG H8 SING N N 16 85G CG H9 SING N N 17 85G CK H10 SING N N 18 85G CK H11 SING N N 19 85G CK H12 SING N N 20 85G CY H13 SING N N 21 85G CY H14 SING N N 22 85G NM H15 SING N N 23 85G C OXT SING N N 24 85G OXT HXT SING N N 25 # 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 85G SMILES ACDLabs 12.01 "NC(C(O)=O)CCC(NCC)=O" 85G InChI InChI 1.03 "InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1" 85G InChIKey InChI 1.03 DATAGRPVKZEWHA-YFKPBYRVSA-N 85G SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)CC[C@H](N)C(O)=O" 85G SMILES CACTVS 3.385 "CCNC(=O)CC[CH](N)C(O)=O" 85G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)CC[C@@H](C(=O)O)N" 85G SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=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 85G "SYSTEMATIC NAME" ACDLabs 12.01 N-ethyl-L-glutamine 85G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5-(ethylamino)-5-oxidanylidene-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 85G "Create component" 2017-01-05 RCSB 85G "Initial release" 2017-05-24 RCSB 85G "Modify backbone" 2023-11-03 PDBE #