data_EXR # _chem_comp.id EXR _chem_comp.name "(2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(3-Benzothienyl)-D-alanine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-17 _chem_comp.pdbx_modified_date 2020-07-03 _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 221.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EXR _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 6LYB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EXR C4 C1 C 0 1 Y N N 8.586 135.164 -8.194 -2.393 -0.229 0.048 C4 EXR 1 EXR C5 C2 C 0 1 Y N N 5.930 135.912 -8.267 -2.147 2.536 0.080 C5 EXR 2 EXR C6 C3 C 0 1 Y N N 6.332 134.709 -7.710 -3.369 1.944 0.366 C6 EXR 3 EXR C7 C4 C 0 1 Y N N 7.653 134.325 -7.675 -3.495 0.575 0.352 C7 EXR 4 EXR C8 C5 C 0 1 Y N N 6.855 136.747 -8.807 -1.061 1.772 -0.219 C8 EXR 5 EXR C9 C6 C 0 1 Y N N 8.207 136.338 -8.765 -1.160 0.364 -0.242 C9 EXR 6 EXR N N1 N 0 1 N N N 7.454 139.527 -11.848 2.179 -1.329 1.134 N EXR 7 EXR CA C7 C 0 1 N N R 8.256 138.376 -11.336 2.081 -0.052 0.414 CA EXR 8 EXR CB C8 C 0 1 N N N 8.877 138.503 -9.909 1.281 -0.254 -0.874 CB EXR 9 EXR C1 C9 C 0 1 Y N N 9.236 137.135 -9.273 -0.138 -0.628 -0.531 C1 EXR 10 EXR C2 C10 C 0 1 Y N N 10.493 136.606 -9.156 -0.546 -1.880 -0.471 C2 EXR 11 EXR S3 S1 S 0 1 Y N N 10.273 135.115 -8.344 -2.243 -1.979 -0.042 S3 EXR 12 EXR C C11 C 0 1 N N N 9.409 138.031 -12.276 3.464 0.441 0.075 C EXR 13 EXR O1 O1 O 0 1 N N N 9.549 138.694 -13.317 4.394 -0.331 0.061 O1 EXR 14 EXR O2 O2 O 0 1 N N N 10.237 137.132 -11.927 3.663 1.737 -0.211 O2 EXR 15 EXR H1 H1 H 0 1 N N N 4.885 136.185 -8.272 -2.057 3.612 0.094 H1 EXR 16 EXR H2 H2 H 0 1 N N N 5.585 134.052 -7.290 -4.224 2.561 0.602 H2 EXR 17 EXR H3 H3 H 0 1 N N N 7.941 133.377 -7.244 -4.449 0.119 0.575 H3 EXR 18 EXR H4 H4 H 0 1 N N N 6.568 137.688 -9.252 -0.116 2.246 -0.440 H4 EXR 19 EXR H7 H5 H 0 1 N N N 6.710 139.725 -11.210 1.269 -1.648 1.429 H7 EXR 20 EXR H5 H6 H 0 1 N N N 8.042 140.331 -11.934 2.642 -2.027 0.572 H5 EXR 21 EXR H8 H8 H 0 1 N N N 7.591 137.500 -11.311 1.578 0.682 1.044 H8 EXR 22 EXR H10 H9 H 0 1 N N N 9.794 139.107 -9.980 1.284 0.671 -1.452 H10 EXR 23 EXR H9 H10 H 0 1 N N N 8.152 139.012 -9.257 1.735 -1.051 -1.463 H9 EXR 24 EXR H11 H11 H 0 1 N N N 11.422 137.036 -9.501 0.086 -2.736 -0.658 H11 EXR 25 EXR H12 H12 H 0 1 N N N 10.932 137.073 -12.572 4.568 2.006 -0.423 H12 EXR 26 # # 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 EXR O1 C DOUB N N 1 EXR C O2 SING N N 2 EXR C CA SING N N 3 EXR N CA SING N N 4 EXR CA CB SING N N 5 EXR CB C1 SING N N 6 EXR C1 C2 DOUB Y N 7 EXR C1 C9 SING Y N 8 EXR C2 S3 SING Y N 9 EXR C8 C9 DOUB Y N 10 EXR C8 C5 SING Y N 11 EXR C9 C4 SING Y N 12 EXR S3 C4 SING Y N 13 EXR C5 C6 DOUB Y N 14 EXR C4 C7 DOUB Y N 15 EXR C6 C7 SING Y N 16 EXR C5 H1 SING N N 17 EXR C6 H2 SING N N 18 EXR C7 H3 SING N N 19 EXR C8 H4 SING N N 20 EXR N H7 SING N N 21 EXR N H5 SING N N 22 EXR CA H8 SING N N 23 EXR CB H10 SING N N 24 EXR CB H9 SING N N 25 EXR C2 H11 SING N N 26 EXR O2 H12 SING N N 27 # # 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 EXR InChI InChI 1.03 "InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m1/s1" EXR InChIKey InChI 1.03 GAUUPDQWKHTCAX-SECBINFHSA-N EXR SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1csc2ccccc12)C(O)=O" EXR SMILES CACTVS 3.385 "N[CH](Cc1csc2ccccc12)C(O)=O" EXR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(cs2)C[C@H](C(=O)O)N" EXR SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(cs2)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id EXR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EXR _pdbx_chem_comp_synonyms.name "3-(3-Benzothienyl)-D-alanine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EXR "Create component" 2020-02-17 PDBJ EXR "Modify synonyms" 2020-06-05 PDBE EXR "Initial release" 2020-07-08 RCSB ##