data_MMM # _chem_comp.id MMM _chem_comp.name "(S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-25 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 348.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MMM _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 ? _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 MMM N1 N1 N 0 1 Y N N 77.973 39.957 67.738 1.125 -3.380 -0.050 N1 MMM 1 MMM C2 C2 C 0 1 Y N N 78.475 40.967 66.911 -0.191 -3.430 -0.002 C2 MMM 2 MMM C2A C2A C 0 1 N N N 78.386 40.525 65.457 -0.886 -4.766 -0.021 C2A MMM 3 MMM C3 C3 C 0 1 Y N N 78.968 42.191 67.552 -0.943 -2.266 0.065 C3 MMM 4 MMM O3 O3 O 0 1 N N N 79.397 43.027 66.716 -2.299 -2.322 0.114 O3 MMM 5 MMM C4 C4 C 0 1 Y N N 78.957 42.391 68.951 -0.279 -1.029 0.082 C4 MMM 6 MMM C4A C4A C 0 1 N N N 79.485 43.675 69.561 -1.033 0.238 0.153 C4A MMM 7 MMM C5 C5 C 0 1 Y N N 78.411 41.269 69.680 1.120 -1.032 0.029 C5 MMM 8 MMM C6 C6 C 0 1 Y N N 77.928 40.078 69.116 1.786 -2.239 -0.036 C6 MMM 9 MMM C5A C5A C 0 1 N N N 78.301 41.279 71.206 1.889 0.264 0.043 C5A MMM 10 MMM OP4 OP4 O 0 1 N N N 77.465 42.242 71.738 3.289 -0.011 -0.018 OP4 MMM 11 MMM P P P 0 1 N N N 77.715 43.021 73.120 4.411 1.144 -0.022 P MMM 12 MMM OP1 OP1 O 0 1 N N N 76.531 43.736 73.540 4.139 2.092 -1.125 OP1 MMM 13 MMM OP2 OP2 O 0 1 N N N 79.002 43.798 72.874 4.377 1.929 1.383 OP2 MMM 14 MMM OP3 OP3 O 0 1 N N N 77.906 41.917 74.130 5.863 0.481 -0.231 OP3 MMM 15 MMM NA NA N 0 1 N N N 80.522 44.350 69.078 -2.325 0.219 0.201 NA MMM 16 MMM CAA CAA C 0 1 N N S 80.947 45.762 69.427 -3.074 1.476 0.272 CAA MMM 17 MMM CBA CBA C 0 1 N N N 81.251 45.881 70.926 -2.762 2.326 -0.962 CBA MMM 18 MMM OGA OGA O 0 1 N N N 82.621 45.470 71.309 -3.141 1.611 -2.140 OGA MMM 19 MMM CAB CAB C 0 1 N N N 79.815 46.743 69.082 -2.668 2.241 1.533 CAB MMM 20 MMM CA CA C 0 1 N N N 82.203 46.118 68.587 -4.551 1.179 0.318 CA MMM 21 MMM OA OA O 0 1 N N N 82.146 45.525 67.355 -5.047 0.137 -0.366 OA MMM 22 MMM OXT OXT O 0 1 N N N 83.279 46.695 69.073 -5.288 1.880 0.970 OXT MMM 23 MMM H2A1 1H2A H 0 0 N N N 78.365 41.410 64.805 -1.016 -5.123 1.001 H2A1 MMM 24 MMM H2A2 2H2A H 0 0 N N N 79.261 39.907 65.208 -1.862 -4.661 -0.495 H2A2 MMM 25 MMM H2A3 3H2A H 0 0 N N N 77.468 39.938 65.308 -0.285 -5.481 -0.582 H2A3 MMM 26 MMM H6 H6 H 0 1 N N N 77.535 39.285 69.735 2.865 -2.249 -0.077 H6 MMM 27 MMM H5A1 1H5A H 0 0 N N N 77.913 40.297 71.516 1.599 0.868 -0.817 H5A1 MMM 28 MMM H5A2 2H5A H 0 0 N N N 79.309 41.509 71.582 1.666 0.809 0.961 H5A2 MMM 29 MMM HP2 HP2 H 0 1 N N N 79.102 43.960 71.943 4.548 1.368 2.152 HP2 MMM 30 MMM HP3 HP3 H 0 1 N N N 77.946 41.080 73.682 6.589 1.119 -0.243 HP3 MMM 31 MMM H4A H4A H 0 1 N N N 78.989 44.063 70.439 -0.506 1.180 0.165 H4A MMM 32 MMM HAB1 1HAB H 0 0 N N N 79.242 46.977 69.991 -1.600 2.456 1.500 HAB1 MMM 33 MMM HAB2 2HAB H 0 0 N N N 80.245 47.668 68.671 -3.225 3.177 1.586 HAB2 MMM 34 MMM HAB3 3HAB H 0 0 N N N 79.148 46.285 68.337 -2.890 1.636 2.413 HAB3 MMM 35 MMM HBA1 1HBA H 0 0 N N N 81.123 46.935 71.213 -3.319 3.261 -0.909 HBA1 MMM 36 MMM HBA2 2HBA H 0 0 N N N 80.560 45.199 71.443 -1.694 2.540 -0.995 HBA2 MMM 37 MMM HGA HGA H 0 1 N N N 83.156 45.382 70.529 -2.972 2.091 -2.962 HGA MMM 38 MMM HOA HOA H 0 1 N N N 82.991 45.601 66.927 -6.001 -0.014 -0.306 HOA MMM 39 MMM HO3 HO3 H 0 1 N N N 79.505 43.871 67.138 -2.658 -2.368 1.011 HO3 MMM 40 # 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 MMM N1 C2 DOUB Y N 1 MMM N1 C6 SING Y N 2 MMM C2 C2A SING N N 3 MMM C2 C3 SING Y N 4 MMM C2A H2A1 SING N N 5 MMM C2A H2A2 SING N N 6 MMM C2A H2A3 SING N N 7 MMM C3 C4 DOUB Y N 8 MMM C3 O3 SING N N 9 MMM O3 HO3 SING N N 10 MMM C4 C5 SING Y N 11 MMM C4 C4A SING N N 12 MMM C4A NA DOUB N N 13 MMM C4A H4A SING N N 14 MMM C5 C6 DOUB Y N 15 MMM C5 C5A SING N N 16 MMM C6 H6 SING N N 17 MMM C5A OP4 SING N N 18 MMM C5A H5A1 SING N N 19 MMM C5A H5A2 SING N N 20 MMM OP4 P SING N N 21 MMM P OP1 DOUB N N 22 MMM P OP2 SING N N 23 MMM P OP3 SING N N 24 MMM OP2 HP2 SING N N 25 MMM OP3 HP3 SING N N 26 MMM NA CAA SING N N 27 MMM CAA CAB SING N N 28 MMM CAA CBA SING N N 29 MMM CAA CA SING N N 30 MMM CBA OGA SING N N 31 MMM CBA HBA1 SING N N 32 MMM CBA HBA2 SING N N 33 MMM OGA HGA SING N N 34 MMM CAB HAB1 SING N N 35 MMM CAB HAB2 SING N N 36 MMM CAB HAB3 SING N N 37 MMM CA OA SING N N 38 MMM CA OXT DOUB N N 39 MMM OA HOA SING N N 40 # 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 MMM SMILES ACDLabs 10.04 "O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)(C)CO" MMM SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@](C)(CO)C(O)=O)c1O" MMM SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C](C)(CO)C(O)=O)c1O" MMM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@](C)(CO)C(=O)O)O" MMM SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)(CO)C(=O)O)O" MMM InChI InChI 1.03 "InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1" MMM InChIKey InChI 1.03 ASXDVUDIJQGHKR-DRRTZOGYSA-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 MMM "SYSTEMATIC NAME" ACDLabs 10.04 "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-2-methyl-L-serine" MMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-2-methyl-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 MMM "Create component" 2007-07-25 RCSB MMM "Modify descriptor" 2011-06-04 RCSB #