data_NLQ # _chem_comp.id NLQ _chem_comp.name N~2~-ACETYL-L-GLUTAMINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id GLN _chem_comp.pdbx_synonyms N-ACETYL-L-GLUTAMINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-12 _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 188.181 _chem_comp.one_letter_code Q _chem_comp.three_letter_code NLQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XPY _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 NLQ OXT O O 0 1 N Y N 60.549 27.268 32.460 -1.789 1.182 -1.941 OXT NLQ 1 NLQ C C C 0 1 N N N 60.562 26.461 31.492 -1.650 -0.035 -1.394 C NLQ 2 NLQ O OXT O 0 1 N N N 60.717 26.802 30.294 -2.498 -0.878 -1.572 O NLQ 3 NLQ CA CA C 0 1 N N S 60.435 24.991 31.786 -0.437 -0.352 -0.558 CA NLQ 4 NLQ N N N 0 1 N N N 59.581 24.228 30.862 0.701 0.437 -1.032 N NLQ 5 NLQ C6 C6 C 0 1 N N N 58.496 24.824 30.109 1.512 -0.055 -1.989 C6 NLQ 6 NLQ O4 O4 O 0 1 N N N 57.572 25.358 31.033 1.297 -1.153 -2.458 O4 NLQ 7 NLQ C7 C7 C 0 1 N N N 57.818 23.789 29.225 2.684 0.756 -2.477 C7 NLQ 8 NLQ CB CB C 0 1 N N N 61.868 24.468 31.717 -0.722 -0.008 0.905 CB NLQ 9 NLQ CG CG C 0 1 N N N 62.595 24.386 33.051 0.508 -0.329 1.754 CG NLQ 10 NLQ CD CD C 0 1 N N N 62.744 22.907 33.366 0.227 0.008 3.195 CD NLQ 11 NLQ NE2 NE2 N 0 1 N N N 61.462 22.390 32.944 1.175 -0.192 4.132 NE2 NLQ 12 NLQ OE1 OE1 O 0 1 N N N 63.790 22.288 32.625 -0.851 0.462 3.512 OE1 NLQ 13 NLQ HO HO H 0 1 N N N 60.432 27.010 33.367 -2.568 1.385 -2.478 HO NLQ 14 NLQ HA HA H 0 1 N N N 59.932 24.859 32.773 -0.204 -1.413 -0.643 HA NLQ 15 NLQ H HN H 0 1 N N N 59.751 23.230 30.736 0.873 1.315 -0.656 H NLQ 16 NLQ H71 1H7 H 0 1 N N N 57.475 22.906 29.813 3.218 0.198 -3.245 H71 NLQ 17 NLQ H72 2H7 H 0 1 N N N 56.983 24.248 28.646 2.325 1.697 -2.894 H72 NLQ 18 NLQ H73 3H7 H 0 1 N N N 58.549 23.274 28.558 3.355 0.961 -1.643 H73 NLQ 19 NLQ HB2 1HB H 0 1 N N N 62.462 25.074 30.994 -1.570 -0.596 1.257 HB2 NLQ 20 NLQ HB3 2HB H 0 1 N N N 61.890 23.477 31.207 -0.956 1.052 0.990 HB3 NLQ 21 NLQ HG2 1HG H 0 1 N N N 62.096 24.964 33.864 1.356 0.257 1.401 HG2 NLQ 22 NLQ HG3 2HG H 0 1 N N N 63.562 24.941 33.063 0.741 -1.391 1.668 HG3 NLQ 23 NLQ HE21 1HE2 H 0 0 N N N 61.562 21.397 33.156 0.994 0.025 5.059 HE21 NLQ 24 NLQ HE22 2HE2 H 0 0 N N N 60.713 22.834 33.475 2.038 -0.555 3.878 HE22 NLQ 25 # # 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 NLQ OXT C SING N N 1 NLQ OXT HO SING N N 2 NLQ C O DOUB N N 3 NLQ C CA SING N N 4 NLQ CA N SING N N 5 NLQ CA CB SING N N 6 NLQ CA HA SING N N 7 NLQ N C6 SING N N 8 NLQ N H SING N N 9 NLQ C6 O4 DOUB N N 10 NLQ C6 C7 SING N N 11 NLQ C7 H71 SING N N 12 NLQ C7 H72 SING N N 13 NLQ C7 H73 SING N N 14 NLQ CB CG SING N N 15 NLQ CB HB2 SING N N 16 NLQ CB HB3 SING N N 17 NLQ CG CD SING N N 18 NLQ CG HG2 SING N N 19 NLQ CG HG3 SING N N 20 NLQ CD NE2 SING N N 21 NLQ CD OE1 DOUB N N 22 NLQ NE2 HE21 SING N N 23 NLQ NE2 HE22 SING N N 24 # # 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 NLQ SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCC(=O)N)C" NLQ SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](CCC(N)=O)C(O)=O" NLQ SMILES CACTVS 3.341 "CC(=O)N[CH](CCC(N)=O)C(O)=O" NLQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CCC(=O)N)C(=O)O" NLQ SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCC(=O)N)C(=O)O" NLQ InChI InChI 1.03 "InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1" NLQ InChIKey InChI 1.03 KSMRODHGGIIXDV-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 NLQ "SYSTEMATIC NAME" ACDLabs 10.04 N~2~-acetyl-L-glutamine NLQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-5-amino-5-oxo-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 NLQ "Create component" 2004-10-12 RCSB NLQ "Modify descriptor" 2011-06-04 RCSB NLQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NLQ _pdbx_chem_comp_synonyms.name N-ACETYL-L-GLUTAMINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##