data_MIS # _chem_comp.id MIS _chem_comp.name MONOISOPROPYLPHOSPHORYLSERINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 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 1999-07-08 _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 227.152 _chem_comp.one_letter_code S _chem_comp.three_letter_code MIS _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 1A2Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MIS N N N 0 1 N N N 8.319 40.848 33.333 1.697 -0.905 -2.688 N MIS 1 MIS CA CA C 0 1 N N S 7.480 40.878 32.134 0.243 -0.708 -2.626 CA MIS 2 MIS CB CB C 0 1 N N N 6.242 39.970 32.207 -0.115 0.040 -1.341 CB MIS 3 MIS OG OG O 0 1 N N N 6.683 38.631 32.216 0.310 -0.722 -0.210 OG MIS 4 MIS P P P 0 1 N N R 6.670 37.818 33.573 -0.096 0.119 1.099 P MIS 5 MIS O1P O1P O 0 1 N N N 5.298 37.437 33.822 -1.691 0.336 1.124 O1P MIS 6 MIS O2P O2P O 0 1 N N N 6.949 38.614 34.710 0.579 1.436 1.069 O2P MIS 7 MIS O3P O3P O 0 1 N N N 7.175 36.376 33.399 0.356 -0.685 2.417 O3P MIS 8 MIS C1 C1 C 0 1 N N N 8.712 36.306 33.316 -0.030 0.108 3.540 C1 MIS 9 MIS C2 C2 C 0 1 N N N 9.190 36.481 31.910 -1.004 -0.683 4.414 C2 MIS 10 MIS C3 C3 C 0 1 N N N 9.002 34.782 33.394 1.210 0.472 4.359 C3 MIS 11 MIS C C C 0 1 N N N 6.872 42.280 31.950 -0.206 0.096 -3.818 C MIS 12 MIS O O O 0 1 N N N 6.620 42.622 30.771 0.541 0.902 -4.319 O MIS 13 MIS OXT OXT O 0 1 N Y N 6.589 42.987 32.999 -1.436 -0.082 -4.324 OXT MIS 14 MIS H 1HN H 0 1 N N N 9.140 41.450 33.284 1.966 -1.354 -1.826 H MIS 15 MIS H2 2HN H 0 1 N Y N 8.591 39.890 33.553 2.115 0.012 -2.680 H2 MIS 16 MIS HA HA H 0 1 N N N 8.165 40.550 31.317 -0.255 -1.677 -2.633 HA MIS 17 MIS HB2 1HB H 0 1 N N N 5.580 40.211 33.071 -1.194 0.186 -1.295 HB2 MIS 18 MIS HB3 2HB H 0 1 N N N 5.507 40.176 31.394 0.383 1.009 -1.334 HB3 MIS 19 MIS HOP1 1HOP H 0 0 N N N 5.290 36.948 34.636 -2.092 -0.543 1.143 HOP1 MIS 20 MIS H1 H1 H 0 1 N N N 9.143 37.025 34.050 -0.514 1.020 3.191 H1 MIS 21 MIS H21 1H2 H 0 1 N N N 10.302 36.430 31.849 -1.299 -0.076 5.271 H21 MIS 22 MIS H22 2H2 H 0 1 N N N 8.709 35.748 31.220 -1.888 -0.941 3.831 H22 MIS 23 MIS H23 3H2 H 0 1 N N N 8.798 37.422 31.459 -0.520 -1.594 4.764 H23 MIS 24 MIS H31 1H3 H 0 1 N N N 10.114 34.731 33.333 1.694 -0.439 4.709 H31 MIS 25 MIS H32 2H3 H 0 1 N N N 8.561 34.270 34.281 1.904 1.036 3.736 H32 MIS 26 MIS H33 3H3 H 0 1 N N N 8.467 34.168 32.631 0.915 1.078 5.216 H33 MIS 27 MIS HXT HXT H 0 1 N Y N 6.213 43.852 32.885 -1.725 0.433 -5.089 HXT MIS 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 MIS N CA SING N N 1 MIS N H SING N N 2 MIS N H2 SING N N 3 MIS CA CB SING N N 4 MIS CA C SING N N 5 MIS CA HA SING N N 6 MIS CB OG SING N N 7 MIS CB HB2 SING N N 8 MIS CB HB3 SING N N 9 MIS OG P SING N N 10 MIS P O1P SING N N 11 MIS P O2P DOUB N N 12 MIS P O3P SING N N 13 MIS O1P HOP1 SING N N 14 MIS O3P C1 SING N N 15 MIS C1 C2 SING N N 16 MIS C1 C3 SING N N 17 MIS C1 H1 SING N N 18 MIS C2 H21 SING N N 19 MIS C2 H22 SING N N 20 MIS C2 H23 SING N N 21 MIS C3 H31 SING N N 22 MIS C3 H32 SING N N 23 MIS C3 H33 SING N N 24 MIS C O DOUB N N 25 MIS C OXT SING N N 26 MIS OXT HXT SING N N 27 # 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 MIS SMILES ACDLabs 10.04 "O=P(OCC(N)C(=O)O)(OC(C)C)O" MIS SMILES_CANONICAL CACTVS 3.341 "CC(C)O[P@@](O)(=O)OC[C@H](N)C(O)=O" MIS SMILES CACTVS 3.341 "CC(C)O[P](O)(=O)OC[CH](N)C(O)=O" MIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)O[P@](=O)(O)OC[C@@H](C(=O)O)N" MIS SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)OP(=O)(O)OCC(C(=O)O)N" MIS InChI InChI 1.03 "InChI=1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1" MIS InChIKey InChI 1.03 DALHHSOTZKMXMV-YFKPBYRVSA-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 MIS "SYSTEMATIC NAME" ACDLabs 10.04 "O-[(R)-hydroxy(1-methylethoxy)phosphoryl]-L-serine" MIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(hydroxy-propan-2-yloxy-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 MIS "Create component" 1999-07-08 EBI MIS "Modify descriptor" 2011-06-04 RCSB #