data_MPM # _chem_comp.id MPM _chem_comp.name "(1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-METHYLPROPYLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 N2 O8 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-09 _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 382.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MPM _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 1M0O _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 MPM C4 C4 C 0 1 Y N N 17.289 52.338 16.549 -0.358 1.183 0.039 C4 MPM 1 MPM C3 C3 C 0 1 Y N N 16.288 53.247 16.095 0.259 2.445 0.018 C3 MPM 2 MPM C5 C5 C 0 1 Y N N 18.364 52.000 15.639 -1.756 1.133 0.003 C5 MPM 3 MPM C4A C4A C 0 1 N N N 17.292 51.718 17.964 0.446 -0.054 0.092 C4A MPM 4 MPM C2 C2 C 0 1 Y N N 16.401 53.786 14.782 -0.539 3.579 -0.032 C2 MPM 5 MPM C6 C6 C 0 1 Y N N 18.433 52.575 14.378 -2.468 2.313 -0.041 C6 MPM 6 MPM O1 O1 O 0 1 N N N 15.229 53.611 16.898 1.611 2.553 0.046 O1 MPM 7 MPM C5A C5A C 0 1 N N N 19.330 51.064 16.103 -2.474 -0.193 0.023 C5A MPM 8 MPM N2 N2 N 0 1 N N N 16.373 52.182 18.754 1.737 0.014 0.119 N2 MPM 9 MPM N1 N1 N 0 1 Y N N 17.455 53.449 13.993 -1.852 3.479 -0.059 N1 MPM 10 MPM C2A C2A C 0 1 N N N 15.370 54.774 14.259 0.105 4.941 -0.056 C2A MPM 11 MPM O2 O2 O 0 1 N N N 19.215 49.709 16.017 -3.885 0.030 -0.009 O2 MPM 12 MPM C C C 0 1 N N R 16.153 51.798 20.173 2.534 -1.213 0.171 C MPM 13 MPM P1 P1 P 0 1 N N N 20.133 48.742 16.746 -4.585 -1.420 0.014 P1 MPM 14 MPM CA2 CA2 C 0 1 N N N 16.782 52.960 20.997 2.235 -2.069 -1.062 CA2 MPM 15 MPM CA1 CA1 C 0 1 N N N 16.960 50.512 20.686 2.179 -1.999 1.435 CA1 MPM 16 MPM P2 P2 P 0 1 N N N 14.498 51.687 20.454 4.306 -0.786 0.199 P2 MPM 17 MPM O3 O3 O 0 1 N N N 19.678 47.393 16.471 -4.057 -2.241 -1.098 O3 MPM 18 MPM O5 O5 O 0 1 N N N 20.063 49.050 18.159 -4.267 -2.147 1.416 O5 MPM 19 MPM O4 O4 O 0 1 N N N 21.458 48.798 16.211 -6.177 -1.250 -0.153 O4 MPM 20 MPM O8 O8 O 0 1 N N N 14.023 50.391 19.921 4.674 -0.116 1.616 O8 MPM 21 MPM O6 O6 O 0 1 N N N 14.201 51.714 21.897 5.183 -2.120 -0.008 O6 MPM 22 MPM O7 O7 O 0 1 N N N 13.752 52.793 19.779 4.600 0.171 -0.891 O7 MPM 23 MPM CA3 CA3 C 0 1 N N N 16.160 54.315 20.645 2.705 -1.333 -2.319 CA3 MPM 24 MPM H4AC CH4A H 0 0 N N N 17.946 50.949 18.408 -0.045 -1.016 0.107 H4AC MPM 25 MPM HC6 HC6 H 0 1 N N N 19.259 52.339 13.687 -3.548 2.282 -0.064 HC6 MPM 26 MPM HO1 HO1 H 0 1 N N N 14.562 54.216 16.596 1.911 2.550 -0.874 HO1 MPM 27 MPM H5A1 1H5A H 0 0 N N N 19.516 51.302 17.176 -2.178 -0.779 -0.846 H5A1 MPM 28 MPM H5A2 2H5A H 0 0 N N N 20.296 51.334 15.617 -2.212 -0.734 0.933 H5A2 MPM 29 MPM H2A1 1H2A H 0 0 N N N 15.303 55.622 14.980 0.283 5.241 -1.089 H2A1 MPM 30 MPM H2A2 2H2A H 0 0 N N N 15.459 55.196 13.231 -0.556 5.664 0.423 H2A2 MPM 31 MPM H2A3 3H2A H 0 0 N N N 14.361 54.311 14.360 1.053 4.905 0.481 H2A3 MPM 32 MPM HA21 1HA2 H 0 0 N N N 17.891 52.982 20.884 1.162 -2.250 -1.127 HA21 MPM 33 MPM HA22 2HA2 H 0 0 N N N 16.721 52.759 22.092 2.760 -3.020 -0.980 HA22 MPM 34 MPM HA11 1HA1 H 0 0 N N N 18.050 50.649 20.496 2.772 -2.913 1.474 HA11 MPM 35 MPM HA12 2HA1 H 0 0 N N N 16.795 50.224 21.750 2.392 -1.390 2.313 HA12 MPM 36 MPM HA13 3HA1 H 0 0 N N N 16.748 49.642 20.021 1.119 -2.254 1.418 HA13 MPM 37 MPM HO5 HO5 H 0 1 N N N 20.637 48.446 18.615 -4.627 -1.581 2.112 HO5 MPM 38 MPM HO4 HO4 H 0 1 N N N 22.032 48.194 16.667 -6.557 -2.139 -0.133 HO4 MPM 39 MPM HO8 HO8 H 0 1 N N N 13.088 50.328 20.080 4.469 -0.771 2.297 HO8 MPM 40 MPM HO6 HO6 H 0 1 N N N 13.266 51.651 22.056 6.112 -1.851 0.013 HO6 MPM 41 MPM HA31 1HA3 H 0 0 N N N 15.051 54.293 20.758 3.778 -1.152 -2.254 HA31 MPM 42 MPM HA32 2HA3 H 0 0 N N N 16.610 55.147 21.235 2.492 -1.943 -3.197 HA32 MPM 43 MPM HA33 3HA3 H 0 0 N N N 16.221 54.516 19.550 2.181 -0.382 -2.401 HA33 MPM 44 # 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 MPM C4 C3 DOUB Y N 1 MPM C4 C5 SING Y N 2 MPM C4 C4A SING N N 3 MPM C3 C2 SING Y N 4 MPM C3 O1 SING N N 5 MPM C5 C6 DOUB Y N 6 MPM C5 C5A SING N N 7 MPM C4A N2 DOUB N E 8 MPM C4A H4AC SING N N 9 MPM C2 N1 DOUB Y N 10 MPM C2 C2A SING N N 11 MPM C6 N1 SING Y N 12 MPM C6 HC6 SING N N 13 MPM O1 HO1 SING N N 14 MPM C5A O2 SING N N 15 MPM C5A H5A1 SING N N 16 MPM C5A H5A2 SING N N 17 MPM N2 C SING N N 18 MPM C2A H2A1 SING N N 19 MPM C2A H2A2 SING N N 20 MPM C2A H2A3 SING N N 21 MPM O2 P1 SING N N 22 MPM C CA2 SING N N 23 MPM C CA1 SING N N 24 MPM C P2 SING N N 25 MPM P1 O3 DOUB N N 26 MPM P1 O5 SING N N 27 MPM P1 O4 SING N N 28 MPM CA2 CA3 SING N N 29 MPM CA2 HA21 SING N N 30 MPM CA2 HA22 SING N N 31 MPM CA1 HA11 SING N N 32 MPM CA1 HA12 SING N N 33 MPM CA1 HA13 SING N N 34 MPM P2 O8 SING N N 35 MPM P2 O6 SING N N 36 MPM P2 O7 DOUB N N 37 MPM O5 HO5 SING N N 38 MPM O4 HO4 SING N N 39 MPM O8 HO8 SING N N 40 MPM O6 HO6 SING N N 41 MPM CA3 HA31 SING N N 42 MPM CA3 HA32 SING N N 43 MPM CA3 HA33 SING N N 44 # 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 MPM SMILES ACDLabs 10.04 "O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C)(CC)P(=O)(O)O)C" MPM SMILES_CANONICAL CACTVS 3.341 "CC[C@](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O" MPM SMILES CACTVS 3.341 "CC[C](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O" MPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@](C)(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O" MPM SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)(N=Cc1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O" MPM InChI InChI 1.03 "InChI=1S/C12H20N2O8P2/c1-4-12(3,23(16,17)18)14-6-10-9(7-22-24(19,20)21)5-13-8(2)11(10)15/h5-6,15H,4,7H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/b14-6+/t12-/m1/s1" MPM InChIKey InChI 1.03 CFHOMAMSGWRSCJ-CHJAJTDHSA-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 MPM "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-1-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-1-methylpropyl]phosphonic acid" MPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butan-2-yl]phosphonic 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 MPM "Create component" 2002-07-09 RCSB MPM "Modify descriptor" 2011-06-04 RCSB #