data_HJV # _chem_comp.id HJV _chem_comp.name N~2~-methyl-D-glutamine _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-09 _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 160.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJV _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 6E00 _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 HJV CN CN C 0 1 N N N N N N 7.156 84.109 66.753 2.029 -2.389 0.203 CN HJV 1 HJV N N N 0 1 N N N Y Y N 8.626 84.224 66.925 1.156 -1.433 -0.491 N HJV 2 HJV CA CA C 0 1 N N R Y N N 9.355 83.663 65.793 0.970 -0.214 0.308 CA HJV 3 HJV CB CB C 0 1 N N N N N N 8.761 84.213 64.487 -0.366 0.437 -0.058 CB HJV 4 HJV CG CG C 0 1 N N N N N N 9.723 85.033 63.646 -1.513 -0.491 0.347 CG HJV 5 HJV CD CD C 0 1 N N N N N N 10.095 86.332 64.305 -2.828 0.149 -0.013 CD HJV 6 HJV NE2 NE2 N 0 1 N N N N N N 11.222 86.891 63.892 -3.984 -0.491 0.252 NE2 HJV 7 HJV OE1 OE1 O 0 1 N N N N N N 9.384 86.827 65.172 -2.847 1.240 -0.542 OE1 HJV 8 HJV C C C 0 1 N N N Y N Y 9.265 82.139 65.782 2.093 0.750 0.022 C HJV 9 HJV O O O 0 1 N N N Y N Y 8.195 81.594 66.054 2.669 0.709 -1.040 O HJV 10 HJV OXT OXT O 0 1 N Y N Y N Y 10.379 81.454 65.470 2.453 1.653 0.947 OXT HJV 11 HJV HN11 HN11 H 0 0 N N N N N N 6.649 84.543 67.627 1.624 -2.598 1.193 HN11 HJV 12 HJV HN12 HN12 H 0 0 N N N N N N 6.850 84.650 65.845 2.083 -3.314 -0.370 HN12 HJV 13 HJV HN13 HN13 H 0 0 N N N N N N 6.880 83.048 66.659 3.028 -1.964 0.301 HN13 HJV 14 HJV H H2 H 0 1 N Y N Y Y N 8.893 83.735 67.755 0.268 -1.854 -0.720 H2 HJV 15 HJV HA HA H 0 1 N N N Y N N 10.414 83.956 65.850 0.972 -0.470 1.367 HA HJV 16 HJV HB2 HB2 H 0 1 N N N N N N 7.902 84.850 64.743 -0.463 1.386 0.468 HB2 HJV 17 HJV HB1 HB1 H 0 1 N N N N N N 8.418 83.361 63.882 -0.402 0.612 -1.133 HB1 HJV 18 HJV HG2 HG2 H 0 1 N N N N N N 9.249 85.251 62.678 -1.415 -1.441 -0.179 HG2 HJV 19 HJV HG1 HG1 H 0 1 N N N N N N 10.638 84.445 63.482 -1.476 -0.666 1.422 HG1 HJV 20 HJV H11 H11 H 0 1 N N N N N N 11.527 87.756 64.291 -3.970 -1.364 0.675 H11 HJV 21 HJV H10 H10 H 0 1 N N N N N N 11.768 86.448 63.181 -4.831 -0.079 0.021 H10 HJV 22 HJV HXT HXT H 0 1 N Y N Y N Y 10.196 80.522 65.497 3.179 2.250 0.718 HXT HJV 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 HJV CG CD SING N N 1 HJV CG CB SING N N 2 HJV NE2 CD SING N N 3 HJV CD OE1 DOUB N N 4 HJV CB CA SING N N 5 HJV C CA SING N N 6 HJV C O DOUB N N 7 HJV CA N SING N N 8 HJV CN N SING N N 9 HJV C OXT SING N N 10 HJV CN HN11 SING N N 11 HJV CN HN12 SING N N 12 HJV CN HN13 SING N N 13 HJV N H SING N N 14 HJV CA HA SING N N 15 HJV CB HB2 SING N N 16 HJV CB HB1 SING N N 17 HJV CG HG2 SING N N 18 HJV CG HG1 SING N N 19 HJV NE2 H11 SING N N 20 HJV NE2 H10 SING N N 21 HJV OXT HXT 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 HJV SMILES ACDLabs 12.01 "CNC(CCC(=O)N)C(=O)O" HJV InChI InChI 1.03 "InChI=1S/C6H12N2O3/c1-8-4(6(10)11)2-3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t4-/m1/s1" HJV InChIKey InChI 1.03 KSZFSNZOGAXEGH-SCSAIBSYSA-N HJV SMILES_CANONICAL CACTVS 3.385 "CN[C@H](CCC(N)=O)C(O)=O" HJV SMILES CACTVS 3.385 "CN[CH](CCC(N)=O)C(O)=O" HJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN[C@H](CCC(=O)N)C(=O)O" HJV SMILES "OpenEye OEToolkits" 2.0.6 "CNC(CCC(=O)N)C(=O)O" # 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 HJV "SYSTEMATIC NAME" ACDLabs 12.01 N~2~-methyl-D-glutamine HJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-5-azanyl-2-(methylamino)-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 HJV "Create component" 2018-07-09 RCSB HJV "Initial release" 2018-10-17 RCSB HJV "Modify backbone" 2023-11-03 PDBE #