data_RRT # _chem_comp.id RRT _chem_comp.name "(R)-RETRO-THIORPHAN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 253.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RRT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Z9G _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 RRT SG SG S 0 1 N N N 35.965 42.687 -6.751 1.961 2.673 0.222 SG RRT 1 RRT CB2 CB2 C 0 1 N N N 35.154 42.344 -5.199 0.263 2.787 -0.406 CB2 RRT 2 RRT CA1 CA1 C 0 1 N N R 36.233 42.366 -4.128 -0.478 1.480 -0.115 CA1 RRT 3 RRT CB1 CB1 C 0 1 N N N 35.551 42.663 -2.807 -1.910 1.576 -0.644 CB1 RRT 4 RRT CG CG C 0 1 Y N N 36.511 42.877 -1.682 -2.675 0.340 -0.250 CG RRT 5 RRT CD1 CD1 C 0 1 Y N N 37.278 44.046 -1.700 -3.366 0.307 0.947 CD1 RRT 6 RRT CD2 CD2 C 0 1 Y N N 36.602 41.987 -0.612 -2.691 -0.760 -1.087 CD2 RRT 7 RRT CE1 CE1 C 0 1 Y N N 38.167 44.367 -0.683 -4.069 -0.827 1.309 CE1 RRT 8 RRT CE2 CE2 C 0 1 Y N N 37.524 42.267 0.396 -3.390 -1.896 -0.723 CE2 RRT 9 RRT CZ CZ C 0 1 Y N N 38.279 43.444 0.357 -4.080 -1.929 0.474 CZ RRT 10 RRT C1 C1 C 0 1 N N N 38.227 40.969 -3.658 1.253 -0.234 -0.165 C1 RRT 11 RRT O1 O1 O 0 1 N N N 39.017 41.941 -3.671 1.616 0.142 0.929 O1 RRT 12 RRT N N N 0 1 N N N 36.928 41.107 -3.911 0.213 0.370 -0.774 N RRT 13 RRT CA2 CA2 C 0 1 N N N 38.718 39.492 -3.420 1.964 -1.377 -0.843 CA2 RRT 14 RRT C2 C2 C 0 1 N N N 38.684 38.603 -4.689 3.079 -1.871 0.041 C2 RRT 15 RRT O2 O2 O 0 1 N N N 37.645 38.536 -5.473 3.854 -2.891 -0.361 O2 RRT 16 RRT O3 O3 O 0 1 N N N 39.728 37.951 -4.920 3.277 -1.349 1.113 O3 RRT 17 RRT HSG HSG H 0 1 N N N 35.290 42.673 -7.420 2.421 3.888 -0.127 HSG RRT 18 RRT HB21 1HB2 H 0 0 N N N 34.305 43.035 -4.983 0.284 2.960 -1.482 HB21 RRT 19 RRT HB22 2HB2 H 0 0 N N N 34.564 41.397 -5.210 -0.251 3.613 0.085 HB22 RRT 20 RRT HA1 HA1 H 0 1 N N N 36.980 43.116 -4.474 -0.499 1.307 0.961 HA1 RRT 21 RRT HB11 1HB1 H 0 0 N N N 34.856 43.529 -2.905 -2.396 2.455 -0.220 HB11 RRT 22 RRT HB12 2HB1 H 0 0 N N N 34.814 41.865 -2.553 -1.890 1.660 -1.731 HB12 RRT 23 RRT HD1 HD1 H 0 1 N N N 37.177 44.742 -2.549 -3.357 1.168 1.600 HD1 RRT 24 RRT HD2 HD2 H 0 1 N N N 35.963 41.088 -0.564 -2.152 -0.734 -2.023 HD2 RRT 25 RRT HE1 HE1 H 0 1 N N N 38.751 45.302 -0.700 -4.608 -0.853 2.244 HE1 RRT 26 RRT HE2 HE2 H 0 1 N N N 37.656 41.554 1.227 -3.399 -2.757 -1.375 HE2 RRT 27 RRT HZ HZ H 0 1 N N N 38.988 43.651 1.175 -4.628 -2.815 0.757 HZ RRT 28 RRT H H H 0 1 N N N 36.444 40.209 -3.939 -0.077 0.069 -1.649 H RRT 29 RRT HA21 1HA2 H 0 0 N N N 39.736 39.486 -2.965 2.377 -1.035 -1.792 HA21 RRT 30 RRT HA22 2HA2 H 0 0 N N N 38.140 39.016 -2.593 1.258 -2.187 -1.025 HA22 RRT 31 RRT HO2 HO2 H 0 1 N N N 37.624 37.991 -6.250 4.569 -3.208 0.207 HO2 RRT 32 # # 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 RRT SG CB2 SING N N 1 RRT SG HSG SING N N 2 RRT CB2 CA1 SING N N 3 RRT CB2 HB21 SING N N 4 RRT CB2 HB22 SING N N 5 RRT CA1 CB1 SING N N 6 RRT CA1 N SING N N 7 RRT CA1 HA1 SING N N 8 RRT CB1 CG SING N N 9 RRT CB1 HB11 SING N N 10 RRT CB1 HB12 SING N N 11 RRT CG CD1 DOUB Y N 12 RRT CG CD2 SING Y N 13 RRT CD1 CE1 SING Y N 14 RRT CD1 HD1 SING N N 15 RRT CD2 CE2 DOUB Y N 16 RRT CD2 HD2 SING N N 17 RRT CE1 CZ DOUB Y N 18 RRT CE1 HE1 SING N N 19 RRT CE2 CZ SING Y N 20 RRT CE2 HE2 SING N N 21 RRT CZ HZ SING N N 22 RRT C1 O1 DOUB N N 23 RRT C1 N SING N N 24 RRT C1 CA2 SING N N 25 RRT N H SING N N 26 RRT CA2 C2 SING N N 27 RRT CA2 HA21 SING N N 28 RRT CA2 HA22 SING N N 29 RRT C2 O2 SING N N 30 RRT C2 O3 DOUB N N 31 RRT O2 HO2 SING N N 32 # # 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 RRT SMILES ACDLabs 10.04 "O=C(O)CC(=O)NC(Cc1ccccc1)CS" RRT SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1" RRT SMILES CACTVS 3.341 "OC(=O)CC(=O)N[CH](CS)Cc1ccccc1" RRT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@H](CS)NC(=O)CC(=O)O" RRT SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(CS)NC(=O)CC(=O)O" RRT InChI InChI 1.03 "InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1" RRT InChIKey InChI 1.03 REPVVNYZORKKPQ-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 RRT "SYSTEMATIC NAME" ACDLabs 10.04 "3-{[(1R)-1-benzyl-2-sulfanylethyl]amino}-3-oxopropanoic acid" RRT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-oxo-3-[[(2R)-1-phenyl-3-sulfanyl-propan-2-yl]amino]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 RRT "Create component" 2005-04-08 RCSB RRT "Modify descriptor" 2011-06-04 RCSB RRT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RRT _pdbx_chem_comp_synonyms.name "3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##