data_OMH # _chem_comp.id OMH _chem_comp.name "O-[(S)-hydroxy(methoxy)phosphoryl]-L-serine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H10 N O6 P" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-27 _chem_comp.pdbx_modified_date 2011-06-04 _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 199.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OMH _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 3GEL _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 OMH O O O 0 1 N N N 60.910 -36.911 12.128 3.990 -0.410 0.779 O OMH 1 OMH C C C 0 1 N N N 60.170 -36.916 11.118 3.328 0.189 -0.034 C OMH 2 OMH CA CA C 0 1 N N S 59.777 -38.214 10.489 2.046 -0.411 -0.551 CA OMH 3 OMH N N N 0 1 N N N 59.031 -38.875 11.557 2.054 -1.861 -0.316 N OMH 4 OMH CB CB C 0 1 N N N 58.956 -38.095 9.197 0.857 0.217 0.180 CB OMH 5 OMH OG OG O 0 1 N N N 59.811 -37.402 8.303 -0.361 -0.266 -0.390 OG OMH 6 OMH P P P 0 1 N N S 59.257 -36.267 7.270 -1.814 0.188 0.135 P OMH 7 OMH O3 O3 O 0 1 N N N 58.349 -35.243 8.049 -2.019 1.760 -0.143 O3 OMH 8 OMH O2 O2 O 0 1 N N N 58.603 -37.115 6.142 -1.918 -0.074 1.588 O2 OMH 9 OMH O1 O1 O 0 1 N N N 60.608 -35.570 6.726 -2.950 -0.647 -0.643 O1 OMH 10 OMH C31 C31 C 0 1 N N N 61.623 -36.230 5.984 -4.341 -0.549 -0.328 C31 OMH 11 OMH OXT OXT O 0 1 N Y N 59.701 -35.682 10.567 3.730 1.392 -0.473 O6 OMH 12 OMH HA HA H 0 1 N N N 60.659 -38.770 10.139 1.959 -0.217 -1.620 HA OMH 13 OMH H H H 0 1 N N N 59.633 -39.026 12.341 2.792 -2.308 -0.840 HN OMH 14 OMH H2 H2 H 0 1 N Y N 58.263 -38.298 11.834 2.134 -2.067 0.669 HNA OMH 15 OMH HB HB H 0 1 N N N 58.686 -39.086 8.803 0.896 -0.052 1.235 HB OMH 16 OMH HBA HBA H 0 1 N N N 58.002 -37.571 9.354 0.901 1.302 0.079 HBA OMH 17 OMH HO3 HO3 H 0 1 N N N 58.166 -35.579 8.919 -1.964 2.005 -1.077 HO3 OMH 18 OMH H31 H31 H 0 1 N N N 61.274 -36.401 4.955 -4.501 -0.848 0.708 H31 OMH 19 OMH H31A H31A H 0 0 N N N 62.528 -35.605 5.965 -4.673 0.480 -0.466 H31A OMH 20 OMH H31B H31B H 0 0 N N N 61.854 -37.196 6.457 -4.909 -1.206 -0.987 H31B OMH 21 OMH HXT HXT H 0 1 N Y N 60.039 -34.957 11.080 4.557 1.738 -0.109 H10 OMH 22 # 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 OMH C O DOUB N N 1 OMH C OXT SING N N 2 OMH CA C SING N N 3 OMH CA N SING N N 4 OMH CB CA SING N N 5 OMH OG CB SING N N 6 OMH P OG SING N N 7 OMH P O3 SING N N 8 OMH O2 P DOUB N N 9 OMH O1 P SING N N 10 OMH C31 O1 SING N N 11 OMH CA HA SING N N 12 OMH N H SING N N 13 OMH N H2 SING N N 14 OMH CB HB SING N N 15 OMH CB HBA SING N N 16 OMH O3 HO3 SING N N 17 OMH C31 H31 SING N N 18 OMH C31 H31A SING N N 19 OMH C31 H31B SING N N 20 OMH OXT HXT SING N N 21 # 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 OMH SMILES ACDLabs 10.04 "O=P(O)(OC)OCC(N)C(=O)O" OMH SMILES_CANONICAL CACTVS 3.341 "CO[P@@](O)(=O)OC[C@H](N)C(O)=O" OMH SMILES CACTVS 3.341 "CO[P](O)(=O)OC[CH](N)C(O)=O" OMH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[P@](=O)(O)OC[C@@H](C(=O)O)N" OMH SMILES "OpenEye OEToolkits" 1.5.0 "COP(=O)(O)OCC(C(=O)O)N" OMH InChI InChI 1.03 "InChI=1S/C4H10NO6P/c1-10-12(8,9)11-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1" OMH InChIKey InChI 1.03 OGIOVQXVFVIGHA-VKHMYHEASA-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 OMH "SYSTEMATIC NAME" ACDLabs 10.04 "O-[(S)-hydroxy(methoxy)phosphoryl]-L-serine" OMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(hydroxy-methoxy-phosphoryl)oxy-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 OMH "Create component" 2009-02-27 RCSB OMH "Modify descriptor" 2011-06-04 RCSB #