data_QDS # _chem_comp.id QDS _chem_comp.name "N-(quinoxalin-2-ylcarbonyl)-D-serine" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H11 N3 O4" _chem_comp.mon_nstd_parent_comp_id DSN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 261.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDS _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 1XVR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 QDS N1 N1 N 0 1 Y N N -6.596 69.704 23.532 1.186 0.416 -0.134 N1 QDS 1 QDS C2 C2 C 0 1 Y N N -5.863 70.494 22.764 0.660 -0.787 -0.288 C2 QDS 2 QDS C3 C3 C 0 1 Y N N -4.925 71.394 23.340 1.479 -1.929 -0.290 C3 QDS 3 QDS N4 N4 N 0 1 Y N N -4.675 71.422 24.624 2.778 -1.820 -0.139 N4 QDS 4 QDS C5 C5 C 0 1 Y N N -5.330 70.748 26.843 4.718 -0.465 0.181 C5 QDS 5 QDS C6 C6 C 0 1 Y N N -6.086 69.917 27.620 5.252 0.777 0.338 C6 QDS 6 QDS C7 C7 C 0 1 Y N N -7.076 69.095 27.049 4.443 1.912 0.341 C7 QDS 7 QDS C8 C8 C 0 1 Y N N -7.236 68.967 25.702 3.095 1.812 0.187 C8 QDS 8 QDS C9 C9 C 0 1 Y N N -6.396 69.751 24.861 2.504 0.545 0.020 C9 QDS 9 QDS C10 C10 C 0 1 Y N N -5.479 70.676 25.431 3.330 -0.611 0.018 C10 QDS 10 QDS C11 C11 C 0 1 N N N -6.013 70.376 21.293 -0.805 -0.932 -0.459 C11 QDS 11 QDS O12 O12 O 0 1 N N N -5.523 71.115 20.429 -1.294 -2.035 -0.601 O12 QDS 12 QDS N N N 0 1 N N N -6.808 69.313 20.928 -1.595 0.161 -0.458 N QDS 13 QDS CA CA C 0 1 N N R -7.305 69.157 19.558 -3.043 0.017 -0.627 CA QDS 14 QDS C C C 0 1 N N N -6.579 68.108 18.723 -3.680 -0.267 0.709 C QDS 15 QDS O O O 0 1 N N N -7.084 67.594 17.711 -2.994 -0.342 1.701 O QDS 16 QDS CB CB C 0 1 N N N -8.799 68.810 19.637 -3.620 1.313 -1.201 CB QDS 17 QDS OG OG O 0 1 N N N -8.951 67.689 20.535 -3.453 2.370 -0.254 OG QDS 18 QDS OXT OXT O 0 1 N Y N -5.363 67.769 19.129 -5.008 -0.437 0.797 OXT QDS 19 QDS H3 H3 H 0 1 N N N -4.399 72.080 22.693 1.035 -2.906 -0.416 H3 QDS 20 QDS H5 H5 H 0 1 N N N -4.635 71.443 27.291 5.358 -1.335 0.181 H5 QDS 21 QDS H6 H6 H 0 1 N N N -5.922 69.890 28.687 6.320 0.884 0.463 H6 QDS 22 QDS H7 H7 H 0 1 N N N -7.734 68.544 27.704 4.892 2.886 0.469 H7 QDS 23 QDS H8 H8 H 0 1 N N N -7.973 68.295 25.287 2.481 2.701 0.191 H8 QDS 24 QDS H H H 0 1 N N N -7.053 68.629 21.616 -1.205 1.041 -0.345 H QDS 25 QDS HA HA H 0 1 N N N -7.119 70.110 19.041 -3.250 -0.806 -1.311 HA QDS 26 QDS HB2 HB2 H 0 1 N N N -9.365 69.674 20.016 -3.098 1.566 -2.124 HB2 QDS 27 QDS HB3 HB3 H 0 1 N N N -9.184 68.554 18.639 -4.681 1.177 -1.410 HB3 QDS 28 QDS HXT HXT H 0 1 N N N -5.002 67.117 18.540 -5.371 -0.617 1.675 HXT QDS 29 QDS HG HG H 0 1 N N N -8.984 66.883 20.033 -3.797 3.223 -0.552 HG QDS 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 QDS N1 C2 DOUB Y N 1 QDS N1 C9 SING Y N 2 QDS C2 C3 SING Y N 3 QDS C2 C11 SING N N 4 QDS C3 N4 DOUB Y N 5 QDS N4 C10 SING Y N 6 QDS C5 C6 DOUB Y N 7 QDS C5 C10 SING Y N 8 QDS C6 C7 SING Y N 9 QDS C7 C8 DOUB Y N 10 QDS C8 C9 SING Y N 11 QDS C9 C10 DOUB Y N 12 QDS C11 O12 DOUB N N 13 QDS C11 N SING N N 14 QDS N CA SING N N 15 QDS CA C SING N N 16 QDS CA CB SING N N 17 QDS C O DOUB N N 18 QDS C OXT SING N N 19 QDS CB OG SING N N 20 QDS C3 H3 SING N N 21 QDS C5 H5 SING N N 22 QDS C6 H6 SING N N 23 QDS C7 H7 SING N N 24 QDS C8 H8 SING N N 25 QDS N H SING N N 26 QDS CA HA SING N N 27 QDS CB HB2 SING N N 28 QDS CB HB3 SING N N 29 QDS OXT HXT SING N N 30 QDS OG HG SING N N 31 # 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 QDS SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)c1nc2ccccc2nc1)CO" QDS SMILES_CANONICAL CACTVS 3.352 "OC[C@@H](NC(=O)c1cnc2ccccc2n1)C(O)=O" QDS SMILES CACTVS 3.352 "OC[CH](NC(=O)c1cnc2ccccc2n1)C(O)=O" QDS SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc2c(c1)ncc(n2)C(=O)N[C@H](CO)C(=O)O" QDS SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc2c(c1)ncc(n2)C(=O)NC(CO)C(=O)O" QDS InChI InChI 1.03 "InChI=1S/C12H11N3O4/c16-6-10(12(18)19)15-11(17)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10,16H,6H2,(H,15,17)(H,18,19)/t10-/m1/s1" QDS InChIKey InChI 1.03 LGAAZSQTJQTRJH-SNVBAGLBSA-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 QDS "SYSTEMATIC NAME" ACDLabs 10.04 "N-(quinoxalin-2-ylcarbonyl)-D-serine" QDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-3-hydroxy-2-(quinoxalin-2-ylcarbonylamino)propanoic 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 QDS "Create component" 2008-03-11 EBI QDS "Modify aromatic_flag" 2011-06-04 RCSB QDS "Modify descriptor" 2011-06-04 RCSB #