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                    2009-01-07 
_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 InChI            InChI                1.02b "InChI=1/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/f/h13H" 
MMT InChIKey         InChI                1.02b MSMXDWDOLFNALA-AKPBACNHDF                                                                                                                  
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"                                                                                                    
# 
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" 
# 
