data_58B # _chem_comp.id 58B _chem_comp.name L-alanyl-D-alpha-glutamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-20 _chem_comp.pdbx_modified_date 2016-08-12 _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 217.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58B _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 5D76 _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 58B C10 C1 C 0 1 N N N -14.148 23.479 203.817 1.571 -0.650 -0.103 C10 58B 1 58B N01 N1 N 0 1 N N N -14.798 28.539 201.159 -4.226 1.193 -0.061 N01 58B 2 58B C02 C2 C 0 1 N N S -14.907 27.882 202.415 -2.849 1.359 -0.543 C02 58B 3 58B C03 C3 C 0 1 N N N -16.347 27.492 202.641 -2.374 2.784 -0.248 C03 58B 4 58B C04 C4 C 0 1 N N N -14.052 26.632 202.448 -1.949 0.375 0.159 C04 58B 5 58B N05 N2 N 0 1 N N N -14.022 25.876 203.643 -0.756 0.051 -0.377 N05 58B 6 58B C06 C5 C 0 1 N N R -13.245 24.698 203.752 0.119 -0.906 0.305 C06 58B 7 58B C07 C6 C 0 1 N N N -12.433 24.846 205.018 -0.273 -2.308 -0.083 C07 58B 8 58B N08 N3 N 0 1 N N N -13.033 25.182 206.259 0.398 -3.360 0.427 N08 58B 9 58B O09 O1 O 0 1 N N N -11.236 24.692 204.969 -1.191 -2.491 -0.853 O09 58B 10 58B C11 C7 C 0 1 N N N -14.362 22.828 202.462 2.008 0.727 0.400 C11 58B 11 58B C12 C8 C 0 1 N N N -14.553 21.328 202.554 3.438 0.978 -0.001 C12 58B 12 58B O13 O2 O 0 1 N N N -15.040 20.642 201.623 4.046 0.142 -0.627 O13 58B 13 58B O14 O3 O 0 1 N N N -14.209 20.749 203.602 4.037 2.132 0.335 O14 58B 14 58B O15 O4 O 0 1 N N N -13.408 26.268 201.484 -2.299 -0.127 1.206 O15 58B 15 58B H1 H1 H 0 1 N N N -15.125 23.787 204.216 2.211 -1.417 0.334 H1 58B 16 58B H2 H2 H 0 1 N N N -13.692 22.740 204.493 1.655 -0.683 -1.189 H2 58B 17 58B H3 H3 H 0 1 N N N -15.370 29.359 201.161 -4.586 0.281 -0.301 H3 58B 18 58B H4 H4 H 0 1 N N N -13.845 28.797 201.000 -4.284 1.354 0.933 H4 58B 19 58B H6 H6 H 0 1 N N N -14.587 28.554 203.225 -2.815 1.180 -1.617 H6 58B 20 58B H7 H7 H 0 1 N N N -16.441 26.982 203.611 -2.407 2.963 0.826 H7 58B 21 58B H8 H8 H 0 1 N N N -16.976 28.394 202.638 -1.351 2.907 -0.606 H8 58B 22 58B H9 H9 H 0 1 N N N -16.674 26.815 201.838 -3.024 3.496 -0.756 H9 58B 23 58B H10 H10 H 0 1 N N N -14.562 26.180 204.428 -0.475 0.453 -1.215 H10 58B 24 58B H11 H11 H 0 1 N N N -12.565 24.600 202.893 0.018 -0.785 1.384 H11 58B 25 58B H12 H12 H 0 1 N N N -12.466 25.288 207.076 1.133 -3.215 1.043 H12 58B 26 58B H13 H13 H 0 1 N N N -14.023 25.313 206.317 0.147 -4.263 0.177 H13 58B 27 58B H14 H14 H 0 1 N N N -13.484 23.032 201.832 1.367 1.493 -0.036 H14 58B 28 58B H15 H15 H 0 1 N N N -15.257 23.268 201.998 1.924 0.760 1.487 H15 58B 29 58B H16 H16 H 0 1 N N N -14.383 19.818 203.522 4.955 2.247 0.055 H16 58B 30 # 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 58B N01 C02 SING N N 1 58B O15 C04 DOUB N N 2 58B O13 C12 DOUB N N 3 58B C02 C04 SING N N 4 58B C02 C03 SING N N 5 58B C04 N05 SING N N 6 58B C11 C12 SING N N 7 58B C11 C10 SING N N 8 58B C12 O14 SING N N 9 58B N05 C06 SING N N 10 58B C06 C10 SING N N 11 58B C06 C07 SING N N 12 58B O09 C07 DOUB N N 13 58B C07 N08 SING N N 14 58B C10 H1 SING N N 15 58B C10 H2 SING N N 16 58B N01 H3 SING N N 17 58B N01 H4 SING N N 18 58B C02 H6 SING N N 19 58B C03 H7 SING N N 20 58B C03 H8 SING N N 21 58B C03 H9 SING N N 22 58B N05 H10 SING N N 23 58B C06 H11 SING N N 24 58B N08 H12 SING N N 25 58B N08 H13 SING N N 26 58B C11 H14 SING N N 27 58B C11 H15 SING N N 28 58B O14 H16 SING N N 29 # 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 58B SMILES ACDLabs 12.01 "C(C(NC(C(N)C)=O)C(N)=O)CC(O)=O" 58B InChI InChI 1.03 "InChI=1S/C8H15N3O4/c1-4(9)8(15)11-5(7(10)14)2-3-6(12)13/h4-5H,2-3,9H2,1H3,(H2,10,14)(H,11,15)(H,12,13)/t4-,5+/m0/s1" 58B InChIKey InChI 1.03 NKUHWWPUOXOIIR-CRCLSJGQSA-N 58B SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(N)=O" 58B SMILES CACTVS 3.385 "C[CH](N)C(=O)N[CH](CCC(O)=O)C(N)=O" 58B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)N" 58B SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)NC(CCC(=O)O)C(=O)N)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 58B "SYSTEMATIC NAME" ACDLabs 12.01 L-alanyl-D-alpha-glutamine 58B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4R)-5-azanyl-4-[[(2S)-2-azanylpropanoyl]amino]-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 58B "Create component" 2015-08-20 RCSB 58B "Initial release" 2016-08-17 RCSB #