data_4M8 # _chem_comp.id 4M8 _chem_comp.name "(2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H12 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-15 _chem_comp.pdbx_modified_date 2015-05-29 _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 197.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4ZBK _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 4M8 OAG O1 O 0 1 N N N -21.080 -27.433 -10.220 -1.857 -1.607 -0.095 OAG 4M8 1 4M8 P P1 P 0 1 N N N -22.411 -28.112 -10.759 -1.864 -0.127 -0.119 P 4M8 2 4M8 OAI O2 O 0 1 N N N -22.064 -29.584 -11.291 -3.141 0.418 0.695 OAI 4M8 3 4M8 CAJ C1 C 0 1 N N N -21.824 -30.654 -10.372 -4.481 0.018 0.399 CAJ 4M8 4 4M8 CG C2 C 0 1 N N N -23.601 -28.207 -9.402 -0.337 0.500 0.655 CG 4M8 5 4M8 CB C3 C 0 1 N N N -24.185 -26.831 -9.190 0.878 -0.116 -0.041 CB 4M8 6 4M8 CA C4 C 0 1 N N S -25.172 -26.838 -8.040 2.159 0.411 0.609 CA 4M8 7 4M8 N N1 N 0 1 N N N -26.395 -27.546 -8.460 2.269 1.857 0.375 N 4M8 8 4M8 C C5 C 0 1 N N N -25.534 -25.417 -7.756 3.351 -0.288 0.007 C 4M8 9 4M8 O O3 O 0 1 N N N -26.506 -24.903 -8.366 4.005 0.261 -0.848 O 4M8 10 4M8 OXT O4 O 0 1 N N N -24.831 -24.817 -6.921 3.687 -1.519 0.422 OXT 4M8 11 4M8 H2 H2 H 0 1 N N N -21.605 -31.576 -10.931 -4.724 0.294 -0.627 H2 4M8 12 4M8 H3 H3 H 0 1 N N N -20.967 -30.401 -9.731 -4.573 -1.062 0.517 H3 4M8 13 4M8 H4 H4 H 0 1 N N N -22.716 -30.808 -9.747 -5.168 0.517 1.082 H4 4M8 14 4M8 H5 H5 H 0 1 N N N -24.402 -28.916 -9.658 -0.300 1.586 0.558 H5 4M8 15 4M8 H6 H6 H 0 1 N N N -23.094 -28.542 -8.485 -0.327 0.229 1.711 H6 4M8 16 4M8 H7 H7 H 0 1 N N N -23.372 -26.125 -8.964 0.841 -1.201 0.056 H7 4M8 17 4M8 H8 H8 H 0 1 N N N -24.702 -26.513 -10.107 0.868 0.155 -1.096 H8 4M8 18 4M8 H9 H9 H 0 1 N N N -24.726 -27.312 -7.153 2.128 0.218 1.682 H9 4M8 19 4M8 H10 H10 H 0 1 N N N -27.051 -27.555 -7.706 2.299 2.062 -0.613 H10 4M8 20 4M8 H11 H11 H 0 1 N N N -26.798 -27.078 -9.247 1.515 2.354 0.824 H11 4M8 21 4M8 H13 H13 H 0 1 N N N -25.145 -23.926 -6.824 4.460 -1.927 0.006 H13 4M8 22 4M8 O1 O5 O 0 1 N N N -23.054 -27.363 -12.029 -1.941 0.384 -1.644 O1 4M8 23 4M8 H1 H1 H 0 1 N N N -22.519 -26.613 -12.259 -1.949 1.347 -1.736 H1 4M8 24 # 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 4M8 OAI P SING N N 1 4M8 OAI CAJ SING N N 2 4M8 P OAG DOUB N N 3 4M8 P CG SING N N 4 4M8 CG CB SING N N 5 4M8 CB CA SING N N 6 4M8 N CA SING N N 7 4M8 O C DOUB N N 8 4M8 CA C SING N N 9 4M8 C OXT SING N N 10 4M8 CAJ H2 SING N N 11 4M8 CAJ H3 SING N N 12 4M8 CAJ H4 SING N N 13 4M8 CG H5 SING N N 14 4M8 CG H6 SING N N 15 4M8 CB H7 SING N N 16 4M8 CB H8 SING N N 17 4M8 CA H9 SING N N 18 4M8 N H10 SING N N 19 4M8 N H11 SING N N 20 4M8 OXT H13 SING N N 21 4M8 P O1 SING N N 22 4M8 O1 H1 SING N N 23 # 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 4M8 SMILES ACDLabs 12.01 "O=P(CCC(C(O)=O)N)(O)OC" 4M8 InChI InChI 1.03 "InChI=1S/C5H12NO5P/c1-11-12(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1" 4M8 InChIKey InChI 1.03 IPFNRXLLJYWAGI-BYPYZUCNSA-N 4M8 SMILES_CANONICAL CACTVS 3.385 "CO[P](O)(=O)CC[C@H](N)C(O)=O" 4M8 SMILES CACTVS 3.385 "CO[P](O)(=O)CC[CH](N)C(O)=O" 4M8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CO[P@](=O)(CC[C@@H](C(=O)O)N)O" 4M8 SMILES "OpenEye OEToolkits" 1.9.2 "COP(=O)(CCC(C(=O)O)N)O" # 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 4M8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid" 4M8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-4-[methoxy(oxidanyl)phosphoryl]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 4M8 "Create component" 2015-04-15 RCSB 4M8 "Other modification" 2015-04-21 RCSB 4M8 "Initial release" 2015-06-03 RCSB #