data_MMT # _chem_comp.id MMT _chem_comp.name "5'-O-(DIMETHYLAMINO)-THYMIDINE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C12 H19 N3 O5" _chem_comp.mon_nstd_parent_comp_id DT _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-02 _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 285.296 _chem_comp.one_letter_code T _chem_comp.three_letter_code MMT _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 1CX5 _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 MMT C3X CO3* C 0 1 N N N -0.018 8.027 19.990 2.835 -0.337 4.068 C3X MMT 1 MMT NP NP N 0 1 N N N -1.421 8.158 20.364 1.429 -0.222 4.479 NP MMT 2 MMT CP CP C 0 1 N N N -1.777 9.522 19.990 1.410 0.617 5.684 CP MMT 3 MMT "O5'" O5* O 0 1 N N N -2.528 7.309 19.856 0.744 0.531 3.429 "O5'" MMT 4 MMT "C5'" C5* C 0 1 N N N -3.911 7.581 19.882 -0.284 -0.316 2.916 "C5'" MMT 5 MMT "C4'" C4* C 0 1 N N R -4.743 6.469 19.248 -1.043 0.416 1.808 "C4'" MMT 6 MMT "O4'" O4* O 0 1 N N N -3.986 5.610 18.425 -0.169 0.699 0.694 "O4'" MMT 7 MMT "C1'" C1* C 0 1 N N R -4.638 4.361 18.381 -1.006 0.901 -0.456 "C1'" MMT 8 MMT "C2'" C2* C 0 1 N N N -5.754 4.440 19.419 -2.308 0.110 -0.219 "C2'" MMT 9 MMT "C3'" C3* C 0 1 N N S -5.597 5.706 20.257 -2.131 -0.500 1.193 "C3'" MMT 10 MMT "O3'" O3* O 0 1 N N N -6.727 6.515 20.501 -3.349 -0.425 1.937 "O3'" MMT 11 MMT N1 N1 N 0 1 N N N -3.645 3.332 18.745 -0.330 0.406 -1.657 N1 MMT 12 MMT C2 C2 C 0 1 N N N -3.489 2.279 17.862 0.052 -0.881 -1.723 C2 MMT 13 MMT N3 N3 N 0 1 N N N -2.219 1.742 17.709 0.671 -1.363 -2.817 N3 MMT 14 MMT C4 C4 C 0 1 N N N -1.258 1.882 18.701 0.927 -0.555 -3.865 C4 MMT 15 MMT C5 C5 C 0 1 N N N -1.462 2.996 19.597 0.533 0.803 -3.807 C5 MMT 16 MMT C6 C6 C 0 1 N N N -2.659 3.618 19.645 -0.090 1.259 -2.699 C6 MMT 17 MMT O2 O2 O 0 1 N N N -4.419 1.818 17.204 -0.171 -1.622 -0.785 O2 MMT 18 MMT O4 O4 O 0 1 N N N -0.377 1.026 18.726 1.491 -0.989 -4.853 O4 MMT 19 MMT C5M C5M C 0 1 N N N -0.352 3.547 20.460 0.807 1.728 -4.965 C5M MMT 20 MMT HC31 1HC3 H 0 0 N N N 0.653 7.872 20.835 2.892 -0.861 3.113 HC31 MMT 21 MMT HC32 2HC3 H 0 0 N N N 0.471 8.992 19.864 3.265 0.657 3.962 HC32 MMT 22 MMT HC33 3HC3 H 0 0 N N N 0.644 8.806 20.433 3.390 -0.895 4.822 HC33 MMT 23 MMT HNP1 1HNP H 0 0 N N N -2.783 9.690 20.373 0.383 0.733 6.030 HNP1 MMT 24 MMT HNP2 2HNP H 0 0 N N N -1.698 9.532 18.903 2.005 0.146 6.466 HNP2 MMT 25 MMT HNP3 3HNP H 0 0 N N N -1.059 10.176 20.486 1.827 1.597 5.451 HNP3 MMT 26 MMT "H5'" 1H5* H 0 1 N N N -4.314 8.439 19.343 0.162 -1.224 2.511 "H5'" MMT 27 MMT "H5''" 2H5* H 0 0 N N N -4.335 7.691 20.880 -0.974 -0.577 3.718 "H5''" MMT 28 MMT "H4'" H4* H 0 1 N N N -5.486 6.830 18.537 -1.487 1.335 2.191 "H4'" MMT 29 MMT "H1'" H1* H 0 1 N N N -5.070 4.227 17.389 -1.233 1.962 -0.568 "H1'" MMT 30 MMT "H2'" 1H2* H 0 1 N N N -6.447 3.600 19.375 -3.169 0.778 -0.239 "H2'" MMT 31 MMT "H2''" 2H2* H 0 0 N N N -6.640 4.898 18.980 -2.417 -0.676 -0.966 "H2''" MMT 32 MMT "H3'" H3* H 0 1 N N N -5.004 5.570 21.161 -1.779 -1.530 1.131 "H3'" MMT 33 MMT "HO3'" H3T H 0 0 N Y N -7.258 6.040 21.129 -4.006 -0.942 1.451 "HO3'" MMT 34 MMT H3 H3 H 0 1 N N N -2.231 0.801 17.342 0.938 -2.295 -2.850 H3 MMT 35 MMT H6 H6 H 0 1 N N N -2.888 4.363 20.393 -0.397 2.293 -2.637 H6 MMT 36 MMT H71 1H5M H 0 1 N N N 0.601 3.460 19.938 1.314 1.178 -5.757 H71 MMT 37 MMT H72 2H5M H 0 1 N N N -0.516 4.597 20.704 -0.134 2.125 -5.343 H72 MMT 38 MMT H73 3H5M H 0 1 N N N -0.301 2.978 21.388 1.441 2.550 -4.631 H73 MMT 39 # 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 MMT C3X NP SING N N 1 MMT C3X HC31 SING N N 2 MMT C3X HC32 SING N N 3 MMT C3X HC33 SING N N 4 MMT NP CP SING N N 5 MMT NP "O5'" SING N N 6 MMT CP HNP1 SING N N 7 MMT CP HNP2 SING N N 8 MMT CP HNP3 SING N N 9 MMT "O5'" "C5'" SING N N 10 MMT "C5'" "C4'" SING N N 11 MMT "C5'" "H5'" SING N N 12 MMT "C5'" "H5''" SING N N 13 MMT "C4'" "O4'" SING N N 14 MMT "C4'" "C3'" SING N N 15 MMT "C4'" "H4'" SING N N 16 MMT "O4'" "C1'" SING N N 17 MMT "C1'" "C2'" SING N N 18 MMT "C1'" N1 SING N N 19 MMT "C1'" "H1'" SING N N 20 MMT "C2'" "C3'" SING N N 21 MMT "C2'" "H2'" SING N N 22 MMT "C2'" "H2''" SING N N 23 MMT "C3'" "O3'" SING N N 24 MMT "C3'" "H3'" SING N N 25 MMT "O3'" "HO3'" SING N N 26 MMT N1 C2 SING N N 27 MMT N1 C6 SING N N 28 MMT C2 N3 SING N N 29 MMT C2 O2 DOUB N N 30 MMT N3 C4 SING N N 31 MMT N3 H3 SING N N 32 MMT C4 C5 SING N N 33 MMT C4 O4 DOUB N N 34 MMT C5 C6 DOUB N N 35 MMT C5 C5M SING N N 36 MMT C6 H6 SING N N 37 MMT C5M H71 SING N N 38 MMT C5M H72 SING N N 39 MMT C5M H73 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 MMT SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CON(C)C" MMT SMILES_CANONICAL CACTVS 3.341 "CN(C)OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O" MMT SMILES CACTVS 3.341 "CN(C)OC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O" MMT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CON(C)C)O" MMT SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)CON(C)C)O" MMT InChI InChI 1.03 "InChI=1S/C12H19N3O5/c1-7-5-15(12(18)13-11(7)17)10-4-8(16)9(20-10)6-19-14(2)3/h5,8-10,16H,4,6H2,1-3H3,(H,13,17,18)/t8-,9+,10+/m0/s1" MMT InChIKey InChI 1.03 MSMXDWDOLFNALA-IVZWLZJFSA-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 MMT "SYSTEMATIC NAME" ACDLabs 10.04 "5'-O-(dimethylamino)thymidine" MMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2R,4S,5R)-5-(dimethylaminooxymethyl)-4-hydroxy-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MMT "Create component" 1999-09-02 RCSB MMT "Modify descriptor" 2011-06-04 RCSB #