data_MMF # _chem_comp.id MMF _chem_comp.name dTDP-3-N-methylamino-3,6-dideoxygalactose _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H29 N3 O14 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-17 _chem_comp.pdbx_modified_date 2014-02-21 _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 561.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MMF _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 4OQE _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 MMF O2B O2B O 0 1 N N N 7.225 10.220 12.178 4.036 2.927 0.552 O2B MMF 1 MMF PB PB P 0 1 N N N 7.272 11.633 12.638 3.099 1.633 0.755 PB MMF 2 MMF O1B O1B O 0 1 N N N 6.760 12.847 11.917 2.910 1.383 2.201 O1B MMF 3 MMF O3B O3B O 0 1 N N N 8.855 11.823 12.582 3.798 0.352 0.075 O3B MMF 4 MMF C1Q C1Q C 0 1 N N R 9.477 12.924 13.194 5.033 -0.198 0.539 C1Q MMF 5 MMF O5Q O5Q O 0 1 N N N 10.629 12.418 13.844 4.768 -1.194 1.530 O5Q MMF 6 MMF C5Q C5Q C 0 1 N N R 11.489 11.722 12.947 3.949 -2.271 1.071 C5Q MMF 7 MMF C6Q C6Q C 0 1 N N N 12.711 11.280 13.757 3.711 -3.255 2.217 C6Q MMF 8 MMF C4Q C4Q C 0 1 N N R 11.898 12.620 11.784 4.654 -2.990 -0.082 C4Q MMF 9 MMF O4Q O4Q O 0 1 N N N 12.766 13.643 12.296 5.883 -3.551 0.385 O4Q MMF 10 MMF C3Q C3Q C 0 1 N N S 10.717 13.281 11.079 4.943 -1.985 -1.201 C3Q MMF 11 MMF N3Q N3Q N 0 1 N N N 11.190 14.270 10.135 5.687 -2.650 -2.280 N3Q MMF 12 MMF C2M C2M C 0 1 N N N 12.279 13.951 9.223 5.479 -1.965 -3.562 C2M MMF 13 MMF C2Q C2Q C 0 1 N N R 9.844 13.939 12.119 5.781 -0.835 -0.635 C2Q MMF 14 MMF O2Q O2Q O 0 1 N N N 8.670 14.536 11.541 5.996 0.146 -1.652 O2Q MMF 15 MMF O3A O3A O 0 1 N N N 6.898 11.756 14.221 1.668 1.893 0.064 O3A MMF 16 MMF PA PA P 0 1 N N N 6.027 10.703 15.121 0.380 2.776 0.457 PA MMF 17 MMF O2A O2A O 0 1 N N N 6.849 9.572 15.613 0.644 4.315 0.063 O2A MMF 18 MMF O1A O1A O 0 1 N N N 4.734 10.446 14.350 0.138 2.674 1.913 O1A MMF 19 MMF "O5'" "O5'" O 0 1 N N N 5.648 11.673 16.323 -0.907 2.231 -0.342 "O5'" MMF 20 MMF "C5'" "C5'" C 0 1 N N N 4.928 12.895 16.080 -2.226 2.739 -0.130 "C5'" MMF 21 MMF "C4'" "C4'" C 0 1 N N R 5.722 14.109 16.549 -3.208 2.005 -1.046 "C4'" MMF 22 MMF "O4'" "O4'" O 0 1 N N N 4.959 15.297 16.353 -3.367 0.635 -0.618 "O4'" MMF 23 MMF "C1'" "C1'" C 0 1 N N R 4.705 15.937 17.598 -4.620 0.201 -1.189 "C1'" MMF 24 MMF "C2'" "C2'" C 0 1 N N N 4.916 14.886 18.639 -5.569 1.408 -1.023 "C2'" MMF 25 MMF "C3'" "C3'" C 0 1 N N S 5.994 14.050 18.023 -4.619 2.623 -0.926 "C3'" MMF 26 MMF "O3'" "O3'" O 0 1 N N N 7.230 14.669 18.268 -4.860 3.533 -2.001 "O3'" MMF 27 MMF N1 N1 N 0 1 N N N 3.350 16.538 17.582 -5.139 -0.959 -0.460 N1 MMF 28 MMF C2 C2 C 0 1 N N N 3.163 17.780 18.087 -5.287 -0.895 0.876 C2 MMF 29 MMF O2 O2 O 0 1 N N N 4.193 18.470 18.646 -4.989 0.127 1.463 O2 MMF 30 MMF N3 N3 N 0 1 N N N 1.958 18.366 18.062 -5.761 -1.946 1.570 N3 MMF 31 MMF C4 C4 C 0 1 N N N 0.898 17.733 17.547 -6.096 -3.086 0.933 C4 MMF 32 MMF O4 O4 O 0 1 N N N -0.287 18.382 17.544 -6.525 -4.038 1.561 O4 MMF 33 MMF C5 C5 C 0 1 N N N 1.043 16.472 17.013 -5.944 -3.167 -0.472 C5 MMF 34 MMF C5M C5M C 0 1 N N N -0.133 15.746 16.398 -6.317 -4.428 -1.209 C5M MMF 35 MMF C6 C6 C 0 1 N N N 2.308 15.871 17.046 -5.472 -2.096 -1.145 C6 MMF 36 MMF H1 H1 H 0 1 N N N 6.808 10.178 11.325 4.203 3.150 -0.374 H1 MMF 37 MMF H2 H2 H 0 1 N N N 8.801 13.399 13.920 5.643 0.594 0.974 H2 MMF 38 MMF H3 H3 H 0 1 N N N 10.984 10.829 12.549 2.993 -1.878 0.724 H3 MMF 39 MMF H4 H4 H 0 1 N N N 12.387 10.635 14.587 3.210 -2.743 3.038 H4 MMF 40 MMF H5 H5 H 0 1 N N N 13.400 10.722 13.106 3.086 -4.077 1.866 H5 MMF 41 MMF H6 H6 H 0 1 N N N 13.224 12.166 14.159 4.667 -3.648 2.563 H6 MMF 42 MMF H7 H7 H 0 1 N N N 12.442 12.009 11.049 4.012 -3.785 -0.462 H7 MMF 43 MMF H8 H8 H 0 1 N N N 13.505 13.240 12.737 5.775 -4.194 1.099 H8 MMF 44 MMF H9 H9 H 0 1 N N N 10.135 12.508 10.555 4.004 -1.594 -1.592 H9 MMF 45 MMF H10 H10 H 0 1 N N N 11.486 15.061 10.671 5.434 -3.625 -2.345 H10 MMF 46 MMF H12 H12 H 0 1 N N N 12.494 14.823 8.588 6.040 -2.478 -4.343 H12 MMF 47 MMF H13 H13 H 0 1 N N N 13.177 13.689 9.802 4.418 -1.974 -3.812 H13 MMF 48 MMF H14 H14 H 0 1 N N N 11.989 13.100 8.590 5.824 -0.934 -3.484 H14 MMF 49 MMF H15 H15 H 0 1 N N N 10.438 14.730 12.601 6.741 -1.219 -0.290 H15 MMF 50 MMF H16 H16 H 0 1 N N N 7.929 13.951 11.652 6.521 0.905 -1.363 H16 MMF 51 MMF H17 H17 H 0 1 N N N 6.438 8.751 15.369 0.811 4.457 -0.878 H17 MMF 52 MMF H18 H18 H 0 1 N N N 4.735 12.988 15.001 -2.513 2.584 0.910 H18 MMF 53 MMF H19 H19 H 0 1 N N N 3.972 12.861 16.622 -2.246 3.805 -0.357 H19 MMF 54 MMF H20 H20 H 0 1 N N N 6.672 14.159 15.998 -2.863 2.044 -2.079 H20 MMF 55 MMF H21 H21 H 0 1 N N N 5.443 16.737 17.756 -4.493 -0.039 -2.245 H21 MMF 56 MMF H22 H22 H 0 1 N N N 5.247 15.327 19.591 -6.223 1.503 -1.890 H22 MMF 57 MMF H23 H23 H 0 1 N N N 4.001 14.299 18.805 -6.158 1.309 -0.111 H23 MMF 58 MMF H24 H24 H 0 1 N N N 5.956 13.015 18.393 -4.735 3.126 0.033 H24 MMF 59 MMF H25 H25 H 0 1 N N N 7.420 14.641 19.198 -5.732 3.951 -1.975 H25 MMF 60 MMF H26 H26 H 0 1 N N N 1.850 19.288 18.433 -5.861 -1.883 2.533 H26 MMF 61 MMF H27 H27 H 0 1 N N N -1.031 16.377 16.468 -5.448 -5.083 -1.271 H27 MMF 62 MMF H28 H28 H 0 1 N N N 0.082 15.529 15.341 -7.118 -4.938 -0.674 H28 MMF 63 MMF H29 H29 H 0 1 N N N -0.305 14.803 16.938 -6.655 -4.175 -2.214 H29 MMF 64 MMF H30 H30 H 0 1 N N N 2.448 14.878 16.644 -5.350 -2.139 -2.217 H30 MMF 65 # 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 MMF C2M N3Q SING N N 1 MMF N3Q C3Q SING N N 2 MMF C3Q C4Q SING N N 3 MMF C3Q C2Q SING N N 4 MMF O2Q C2Q SING N N 5 MMF C4Q O4Q SING N N 6 MMF C4Q C5Q SING N N 7 MMF O1B PB DOUB N N 8 MMF C2Q C1Q SING N N 9 MMF O2B PB SING N N 10 MMF O3B PB SING N N 11 MMF O3B C1Q SING N N 12 MMF PB O3A SING N N 13 MMF C5Q C6Q SING N N 14 MMF C5Q O5Q SING N N 15 MMF C1Q O5Q SING N N 16 MMF O3A PA SING N N 17 MMF O1A PA DOUB N N 18 MMF PA O2A SING N N 19 MMF PA "O5'" SING N N 20 MMF "C5'" "O5'" SING N N 21 MMF "C5'" "C4'" SING N N 22 MMF "O4'" "C4'" SING N N 23 MMF "O4'" "C1'" SING N N 24 MMF C5M C5 SING N N 25 MMF "C4'" "C3'" SING N N 26 MMF C5 C6 DOUB N N 27 MMF C5 C4 SING N N 28 MMF C6 N1 SING N N 29 MMF O4 C4 DOUB N N 30 MMF C4 N3 SING N N 31 MMF N1 "C1'" SING N N 32 MMF N1 C2 SING N N 33 MMF "C1'" "C2'" SING N N 34 MMF "C3'" "O3'" SING N N 35 MMF "C3'" "C2'" SING N N 36 MMF N3 C2 SING N N 37 MMF C2 O2 DOUB N N 38 MMF O2B H1 SING N N 39 MMF C1Q H2 SING N N 40 MMF C5Q H3 SING N N 41 MMF C6Q H4 SING N N 42 MMF C6Q H5 SING N N 43 MMF C6Q H6 SING N N 44 MMF C4Q H7 SING N N 45 MMF O4Q H8 SING N N 46 MMF C3Q H9 SING N N 47 MMF N3Q H10 SING N N 48 MMF C2M H12 SING N N 49 MMF C2M H13 SING N N 50 MMF C2M H14 SING N N 51 MMF C2Q H15 SING N N 52 MMF O2Q H16 SING N N 53 MMF O2A H17 SING N N 54 MMF "C5'" H18 SING N N 55 MMF "C5'" H19 SING N N 56 MMF "C4'" H20 SING N N 57 MMF "C1'" H21 SING N N 58 MMF "C2'" H22 SING N N 59 MMF "C2'" H23 SING N N 60 MMF "C3'" H24 SING N N 61 MMF "O3'" H25 SING N N 62 MMF N3 H26 SING N N 63 MMF C5M H27 SING N N 64 MMF C5M H28 SING N N 65 MMF C5M H29 SING N N 66 MMF C6 H30 SING N N 67 # 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 MMF SMILES ACDLabs 12.01 "O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(NC)C3O)C)O)O)C" MMF InChI InChI 1.03 "InChI=1S/C17H29N3O14P2/c1-7-5-20(17(25)19-15(7)24)11-4-9(21)10(32-11)6-30-35(26,27)34-36(28,29)33-16-14(23)12(18-3)13(22)8(2)31-16/h5,8-14,16,18,21-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/t8-,9+,10-,11-,12+,13+,14-,16-/m1/s1" MMF InChIKey InChI 1.03 CDWXXXLIBVLVLM-KYQZRJCOSA-N MMF SMILES_CANONICAL CACTVS 3.385 "CN[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@@H]1O" MMF SMILES CACTVS 3.385 "CN[CH]1[CH](O)[CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1O" MMF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)NC)O" MMF SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)NC)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 MMF "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" MMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5R,6R)-6-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MMF "Create component" 2014-02-17 RCSB MMF "Initial release" 2014-02-26 RCSB #