data_XD1 # _chem_comp.id XD1 _chem_comp.name "(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-aminopenicillian, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-08 _chem_comp.pdbx_modified_date 2021-03-13 _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 218.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XD1 _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 3N6I _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 XD1 C C C 0 1 N N N -11.712 -11.275 5.361 2.816 0.167 1.037 C XD1 1 XD1 N N N 0 1 N N N -10.421 -11.930 3.422 3.049 0.886 -1.272 N XD1 2 XD1 O O O 0 1 N N N -12.531 -10.799 4.231 3.747 -0.564 0.798 O XD1 3 XD1 CA CA C 0 1 N N R -10.464 -11.688 4.906 2.275 1.074 -0.038 CA XD1 4 XD1 CB CB C 0 1 N N R -9.545 -10.474 5.312 0.806 0.734 -0.300 CB XD1 5 XD1 CAA CAA C 0 1 N N N -7.817 -7.532 4.730 -2.121 -1.086 -1.242 CAA XD1 6 XD1 CAB CAB C 0 1 N N N -8.064 -8.255 2.283 -1.325 -2.441 0.721 CAB XD1 7 XD1 OAE OAE O 0 1 N N N -10.572 -6.845 5.276 -3.607 0.682 0.385 OAE XD1 8 XD1 OAF OAF O 0 1 N N N -10.694 -6.303 3.283 -1.985 2.007 -0.320 OAF XD1 9 XD1 NAH NAH N 0 1 N N N -10.307 -9.232 5.139 0.002 0.830 0.950 NAH XD1 10 XD1 SAI SAI S 0 1 N N N -8.042 -10.247 4.324 0.601 -1.049 -0.711 SAI XD1 11 XD1 CAJ CAJ C 0 1 N N N -10.457 -7.049 4.172 -2.308 0.995 0.255 CAJ XD1 12 XD1 CAM CAM C 0 1 N N S -9.966 -8.474 3.927 -1.253 0.082 0.825 CAM XD1 13 XD1 CAN CAN C 0 1 N N N -8.443 -8.527 3.754 -1.123 -1.156 -0.085 CAN XD1 14 XD1 HA HA H 0 1 N N N -12.034 -11.299 6.392 2.369 0.168 2.020 HA XD1 15 XD1 HN HN H 0 1 N N N -9.502 -12.223 3.158 2.990 -0.069 -1.594 HN XD1 16 XD1 HNA HNA H 0 1 N N N -11.080 -12.643 3.181 2.747 1.528 -1.989 HNA XD1 17 XD1 HAA HAA H 0 1 N N N -10.120 -12.587 5.439 2.355 2.111 0.287 HAA XD1 18 XD1 HB HB H 0 1 N N N -9.223 -10.594 6.357 0.393 1.368 -1.084 HB XD1 19 XD1 HAAA HAAA H 0 0 N N N -8.125 -7.781 5.756 -3.137 -1.086 -0.846 HAAA XD1 20 XD1 HAAB HAAB H 0 0 N N N -6.721 -7.584 4.654 -1.954 -0.171 -1.811 HAAB XD1 21 XD1 HAAC HAAC H 0 0 N N N -8.154 -6.514 4.482 -1.985 -1.949 -1.893 HAAC XD1 22 XD1 HAB HAB H 0 1 N N N -8.545 -9.003 1.636 -1.188 -3.304 0.069 HAB XD1 23 XD1 HABA HABA H 0 0 N N N -8.405 -7.249 1.997 -0.598 -2.479 1.532 HABA XD1 24 XD1 HABB HABB H 0 0 N N N -6.972 -8.319 2.168 -2.333 -2.455 1.136 HABB XD1 25 XD1 HOAE HOAE H 0 0 N N N -10.897 -5.961 5.403 -4.247 1.298 0.003 HOAE XD1 26 XD1 HNAH HNAH H 0 0 N N N -11.279 -9.464 5.099 0.533 0.514 1.748 HNAH XD1 27 XD1 HAM HAM H 0 1 N N N -10.462 -8.900 3.042 -1.569 -0.244 1.816 HAM XD1 28 # # 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 XD1 O C DOUB N N 1 XD1 CA C SING N N 2 XD1 C HA SING N N 3 XD1 N CA SING N N 4 XD1 N HN SING N N 5 XD1 N HNA SING N N 6 XD1 CA CB SING N N 7 XD1 CA HAA SING N N 8 XD1 SAI CB SING N N 9 XD1 NAH CB SING N N 10 XD1 CB HB SING N N 11 XD1 CAN CAA SING N N 12 XD1 CAA HAAA SING N N 13 XD1 CAA HAAB SING N N 14 XD1 CAA HAAC SING N N 15 XD1 CAB CAN SING N N 16 XD1 CAB HAB SING N N 17 XD1 CAB HABA SING N N 18 XD1 CAB HABB SING N N 19 XD1 CAJ OAE SING N N 20 XD1 OAE HOAE SING N N 21 XD1 OAF CAJ DOUB N N 22 XD1 CAM NAH SING N N 23 XD1 NAH HNAH SING N N 24 XD1 CAN SAI SING N N 25 XD1 CAM CAJ SING N N 26 XD1 CAN CAM SING N N 27 XD1 CAM HAM SING N N 28 # # 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 XD1 SMILES ACDLabs 12.01 "O=C(O)C1NC(SC1(C)C)C(N)C=O" XD1 InChI InChI 1.03 "InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1" XD1 InChIKey InChI 1.03 SVTWYXMNISTMAS-NGJCXOISSA-N XD1 SMILES_CANONICAL CACTVS 3.370 "CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](N)C=O" XD1 SMILES CACTVS 3.370 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](N)C=O" XD1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H](N[C@H](S1)[C@@H](C=O)N)C(=O)O)C" XD1 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(NC(S1)C(C=O)N)C(=O)O)C" # # 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 XD1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" XD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,4S)-2-[(1R)-1-azanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 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 XD1 "Create component" 2010-06-08 RCSB XD1 "Modify descriptor" 2011-06-04 RCSB XD1 "Modify synonyms" 2012-03-22 RCSB XD1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XD1 _pdbx_chem_comp_synonyms.name "6-aminopenicillian, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##