data_S2D # _chem_comp.id S2D _chem_comp.name N-BENZOYL-D-ALANINE _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-23 _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 193.199 _chem_comp.one_letter_code A _chem_comp.three_letter_code S2D _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 ? _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 S2D O2 O2 O 0 1 N N N 12.469 34.822 59.859 0.111 -1.929 0.467 O2 S2D 1 S2D C4 C4 C 0 1 N N N 12.412 33.814 60.555 0.280 -0.766 0.157 C4 S2D 2 S2D C27 C27 C 0 1 Y N N 12.705 32.503 59.789 1.650 -0.217 0.065 C27 S2D 3 S2D C32 C32 C 0 1 Y N N 12.526 32.431 58.371 2.751 -1.031 0.334 C32 S2D 4 S2D C31 C31 C 0 1 Y N N 12.785 31.255 57.637 4.027 -0.513 0.247 C31 S2D 5 S2D C30 C30 C 0 1 Y N N 13.259 30.116 58.320 4.215 0.812 -0.106 C30 S2D 6 S2D C29 C29 C 0 1 Y N N 13.472 30.174 59.710 3.128 1.624 -0.374 C29 S2D 7 S2D C28 C28 C 0 1 Y N N 13.200 31.351 60.446 1.848 1.116 -0.297 C28 S2D 8 S2D N1 N1 N 0 1 N N N 12.201 33.799 61.945 -0.781 0.021 -0.109 N1 S2D 9 S2D C2 C2 C 0 1 N N R 11.251 34.317 63.010 -2.138 -0.525 -0.024 C2 S2D 10 S2D C3 C3 C 0 1 N N N 10.410 33.303 63.878 -2.497 -1.206 -1.347 C3 S2D 11 S2D C1 C1 C 0 1 N N N 10.478 35.584 62.713 -3.112 0.592 0.247 C1 S2D 12 S2D O1 O1 O 0 1 N N N 9.398 35.688 62.038 -2.714 1.728 0.357 O1 S2D 13 S2D OXT OXT O 0 1 N Y N 11.257 36.667 63.326 -4.422 0.326 0.365 OXT S2D 14 S2D H1 H1 H 0 1 N Y N 12.924 33.264 62.382 -0.646 0.949 -0.357 H1 S2D 15 S2D H32 H32 H 0 1 N N N 12.180 33.308 57.844 2.605 -2.065 0.611 H32 S2D 16 S2D H28 H28 H 0 1 N N N 13.370 31.371 61.512 1.000 1.750 -0.511 H28 S2D 17 S2D H31 H31 H 0 1 N N N 12.623 31.227 56.570 4.879 -1.142 0.455 H31 S2D 18 S2D H30 H30 H 0 1 N N N 13.458 29.203 57.779 5.216 1.213 -0.173 H30 S2D 19 S2D H29 H29 H 0 1 N N N 13.850 29.303 60.225 3.282 2.658 -0.648 H29 S2D 20 S2D H2 H2 H 0 1 N N N 12.068 34.604 63.689 -2.186 -1.253 0.785 H2 S2D 21 S2D H3C1 H3C1 H 0 0 N N N 9.784 33.861 64.590 -1.792 -2.014 -1.543 H3C1 S2D 22 S2D H3C2 H3C2 H 0 0 N N N 9.767 32.701 63.219 -3.507 -1.612 -1.283 H3C2 S2D 23 S2D H3C3 H3C3 H 0 0 N N N 11.092 32.640 64.430 -2.448 -0.477 -2.156 H3C3 S2D 24 S2D HXT HXT H 0 1 N Y N 10.836 37.500 63.149 -5.009 1.075 0.539 HOT S2D 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 S2D O2 C4 DOUB N N 1 S2D C4 C27 SING N N 2 S2D C4 N1 SING N N 3 S2D C27 C32 SING Y N 4 S2D C27 C28 DOUB Y N 5 S2D C32 C31 DOUB Y N 6 S2D C32 H32 SING N N 7 S2D C31 C30 SING Y N 8 S2D C31 H31 SING N N 9 S2D C30 C29 DOUB Y N 10 S2D C30 H30 SING N N 11 S2D C29 C28 SING Y N 12 S2D C29 H29 SING N N 13 S2D C28 H28 SING N N 14 S2D N1 C2 SING N N 15 S2D N1 H1 SING N N 16 S2D C2 C3 SING N N 17 S2D C2 C1 SING N N 18 S2D C2 H2 SING N N 19 S2D C3 H3C1 SING N N 20 S2D C3 H3C2 SING N N 21 S2D C3 H3C3 SING N N 22 S2D C1 O1 DOUB N N 23 S2D C1 OXT SING N N 24 S2D 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 S2D SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)C)c1ccccc1" S2D SMILES_CANONICAL CACTVS 3.370 "C[C@@H](NC(=O)c1ccccc1)C(O)=O" S2D SMILES CACTVS 3.370 "C[CH](NC(=O)c1ccccc1)C(O)=O" S2D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](C(=O)O)NC(=O)c1ccccc1" S2D SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(=O)O)NC(=O)c1ccccc1" S2D InChI InChI 1.03 "InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1" S2D InChIKey InChI 1.03 UAQVHNZEONHPQG-SSDOTTSWSA-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 S2D "SYSTEMATIC NAME" ACDLabs 12.01 N-benzoyl-D-alanine S2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-benzamidopropanoic 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 S2D "Create component" 2006-12-23 RCSB S2D "Modify descriptor" 2011-06-04 RCSB #