data_ME0 # _chem_comp.id ME0 _chem_comp.name hydroxy-L-methionine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O3 S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-19 _chem_comp.pdbx_modified_date 2023-11-03 _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 165.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ME0 _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 3NBB _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 ME0 C C C 0 1 N N N Y N Y -1.889 105.665 70.064 2.938 0.124 -0.009 C ME0 1 ME0 N N N 0 1 N N N Y Y N -1.131 103.522 71.212 1.480 -1.813 -0.173 N ME0 2 ME0 O O O 0 1 N N N Y N Y -3.091 105.409 69.980 3.540 -0.480 0.847 O ME0 3 ME0 CA CA C 0 1 N N S Y N N -0.848 104.554 70.222 1.606 -0.385 -0.496 CA ME0 4 ME0 CB CB C 0 1 N N N N N N -0.693 103.894 68.857 0.481 0.394 0.187 CB ME0 5 ME0 SD SD S 0 1 N N N N N N -0.237 103.947 66.137 -2.200 0.888 0.412 SD ME0 6 ME0 CE CE C 0 1 N N N N N N -1.219 102.438 66.422 -3.690 0.250 -0.402 CE ME0 7 ME0 OF OF O 0 1 N N N N N N -0.761 101.410 66.946 -3.980 -1.059 0.093 OF ME0 8 ME0 CG CG C 0 1 N N N N N N -0.396 104.830 67.709 -0.866 -0.036 -0.398 CG ME0 9 ME0 OXT OXT O 0 1 N Y N Y N Y -1.810 107.031 70.478 3.454 1.253 -0.522 OXT ME0 10 ME0 H HN H 0 1 N N N Y Y N -0.384 102.857 71.223 2.173 -2.357 -0.664 HN ME0 11 ME0 H2 HNA H 0 1 N Y N Y Y N -1.217 103.942 72.116 1.540 -1.964 0.823 HNA ME0 12 ME0 HA HA H 0 1 N N N Y N N 0.062 105.043 70.599 1.538 -0.250 -1.576 HA ME0 13 ME0 HB HB H 0 1 N N N N N N 0.143 103.182 68.927 0.495 0.189 1.257 HB ME0 14 ME0 HBA HBA H 0 1 N N N N N N -1.639 103.381 68.629 0.625 1.462 0.020 HBA ME0 15 ME0 HE HE H 0 1 N N N N N N -2.040 102.753 67.082 -4.530 0.912 -0.192 HE ME0 16 ME0 H7 H7 H 0 1 N N N N N N -1.555 102.123 65.423 -3.525 0.203 -1.478 H7 ME0 17 ME0 H8 H8 H 0 1 N N N N N N -1.442 100.750 66.997 -4.767 -1.462 -0.299 H8 ME0 18 ME0 HG HG H 0 1 N N N N N N 0.550 105.351 67.916 -0.879 0.169 -1.469 HG ME0 19 ME0 HGA HGA H 0 1 N N N N N N -1.220 105.554 67.624 -1.010 -1.104 -0.231 HGA ME0 20 ME0 HXT HXT H 0 1 N Y N Y N Y -2.687 107.383 70.580 4.310 1.540 -0.179 HXT ME0 21 # 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 ME0 C CA SING N N 1 ME0 O C DOUB N N 2 ME0 CA N SING N N 3 ME0 CB CA SING N N 4 ME0 SD CE SING N N 5 ME0 SD CG SING N N 6 ME0 CE OF SING N N 7 ME0 CG CB SING N N 8 ME0 C OXT SING N N 9 ME0 N H SING N N 10 ME0 N H2 SING N N 11 ME0 CA HA SING N N 12 ME0 CB HB SING N N 13 ME0 CB HBA SING N N 14 ME0 CE HE SING N N 15 ME0 CE H7 SING N N 16 ME0 OF H8 SING N N 17 ME0 CG HG SING N N 18 ME0 CG HGA SING N N 19 ME0 OXT HXT SING N N 20 # 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 ME0 SMILES ACDLabs 12.01 "O=C(O)C(N)CCSCO" ME0 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCSCO)C(O)=O" ME0 SMILES CACTVS 3.370 "N[CH](CCSCO)C(O)=O" ME0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CSCO)[C@@H](C(=O)O)N" ME0 SMILES "OpenEye OEToolkits" 1.7.0 "C(CSCO)C(C(=O)O)N" ME0 InChI InChI 1.03 "InChI=1S/C5H11NO3S/c6-4(5(8)9)1-2-10-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1" ME0 InChIKey InChI 1.03 WAYHNLGKMVZKIA-BYPYZUCNSA-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 ME0 "SYSTEMATIC NAME" ACDLabs 12.01 hydroxy-L-methionine ME0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-4-(hydroxymethylsulfanyl)butanoic 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 ME0 "Create component" 2010-07-19 RCSB ME0 "Modify descriptor" 2011-06-04 RCSB ME0 "Modify backbone" 2023-11-03 PDBE #