data_TP1
# 
_chem_comp.id                                    TP1 
_chem_comp.name                                  "2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H18 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               DT 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        298.295 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     TP1 
_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        1QPY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TP1 "C8'"  "C8'"  C 0 1 N N N 11.795 -4.250 18.677 -0.727 0.778  0.369  "C8'"  TP1 1  
TP1 "C7'"  "C7'"  C 0 1 N N N 11.769 -5.204 17.444 0.110  0.014  -0.623 "C7'"  TP1 2  
TP1 "O7'"  "O7'"  O 0 1 N N N 12.721 -5.212 16.633 1.010  -0.700 -0.235 "O7'"  TP1 3  
TP1 "C5'"  "C5'"  C 0 1 N N N 10.672 -6.904 16.114 -1.149 1.074  -2.419 "C5'"  TP1 4  
TP1 "C'"   "C'"   C 0 1 N N N 10.077 -6.443 14.793 -2.468 0.364  -2.589 "C'"   TP1 5  
TP1 "O1'"  "O1'"  O 0 1 N N N 10.287 -7.142 13.804 -2.580 -0.790 -2.252 "O1'"  TP1 6  
TP1 OXT    OXT    O 0 1 N Y N 9.371  -5.306 14.703 -3.518 1.014  -3.114 OXT    TP1 7  
TP1 "N4'"  "N4'"  N 0 1 N N N 10.692 -5.977 17.234 -0.141 0.125  -1.943 "N4'"  TP1 8  
TP1 "C3'"  "C3'"  C 0 1 N N N 9.554  -6.132 18.141 0.594  -0.704 -2.901 "C3'"  TP1 9  
TP1 "C2'"  "C2'"  C 0 1 N N N 9.609  -7.503 18.796 1.862  0.028  -3.341 "C2'"  TP1 10 
TP1 "N1'"  "N1'"  N 0 1 N N N 10.610 -7.519 19.861 2.600  -0.803 -4.302 "N1'"  TP1 11 
TP1 "C1'"  "C1'"  C 0 1 N N N 11.708 -8.475 19.521 3.799  -0.045 -4.682 "C1'"  TP1 12 
TP1 N1     N1     N 0 1 N N N 13.046 -3.462 18.650 -0.339 0.397  1.730  N1     TP1 13 
TP1 C6     C6     C 0 1 N N N 14.156 -3.795 19.385 0.648  1.091  2.372  C6     TP1 14 
TP1 C2     C2     C 0 1 N N N 13.065 -2.364 17.796 -0.963 -0.628 2.338  C2     TP1 15 
TP1 O2     O2     O 0 1 N N N 12.100 -2.030 17.098 -1.839 -1.231 1.748  O2     TP1 16 
TP1 N3     N3     N 0 1 N N N 14.260 -1.662 17.770 -0.624 -1.002 3.585  N3     TP1 17 
TP1 C4     C4     C 0 1 N N N 15.405 -1.951 18.486 0.344  -0.344 4.252  C4     TP1 18 
TP1 O4     O4     O 0 1 N N N 16.406 -1.269 18.387 0.648  -0.679 5.383  O4     TP1 19 
TP1 C5     C5     C 0 1 N N N 15.284 -3.096 19.319 1.005  0.740  3.626  C5     TP1 20 
TP1 C5M    C5M    C 0 1 N N N 16.420 -3.524 20.171 2.091  1.492  4.350  C5M    TP1 21 
TP1 "H8'1" "1H8'" H 0 0 N N N 10.887 -3.604 18.733 -0.568 1.847  0.232  "H8'1" TP1 22 
TP1 "H8'2" "2H8'" H 0 0 N N N 11.658 -4.796 19.639 -1.780 0.544  0.212  "H8'2" TP1 23 
TP1 "H5'1" "1H5'" H 0 0 N N N 10.160 -7.842 16.431 -1.261 1.880  -1.693 "H5'1" TP1 24 
TP1 "H5'2" "2H5'" H 0 0 N N N 11.708 -7.273 15.933 -0.834 1.489  -3.377 "H5'2" TP1 25 
TP1 HXT    HXT    H 0 1 N N N 8.999  -5.017 13.877 -4.364 0.559  -3.223 HXT    TP1 26 
TP1 "H3'1" "1H3'" H 0 0 N N N 9.498  -5.309 18.891 -0.033 -0.898 -3.770 "H3'1" TP1 27 
TP1 "H3'2" "2H3'" H 0 0 N N N 8.580  -5.948 17.629 0.865  -1.649 -2.430 "H3'2" TP1 28 
TP1 "H2'1" "1H2'" H 0 0 N N N 8.607  -7.828 19.162 2.490  0.222  -2.472 "H2'1" TP1 29 
TP1 "H2'2" "2H2'" H 0 0 N N N 9.783  -8.313 18.049 1.591  0.973  -3.812 "H2'2" TP1 30 
TP1 "H1'"  "H1'"  H 0 1 N N N 10.195 -7.721 20.770 2.025  -0.870 -5.128 "H1'"  TP1 31 
TP1 "H1'1" "1H1'" H 0 0 N N N 12.471 -8.487 20.333 4.383  -0.624 -5.398 "H1'1" TP1 32 
TP1 "H1'2" "2H1'" H 0 0 N N N 11.318 -9.496 19.299 3.503  0.900  -5.136 "H1'2" TP1 33 
TP1 "H1'3" "3H1'" H 0 0 N N N 12.160 -8.253 18.526 4.402  0.149  -3.795 "H1'3" TP1 34 
TP1 H6     H6     H 0 1 N N N 14.140 -4.666 20.061 1.141  1.915  1.879  H6     TP1 35 
TP1 HN3    HN3    H 0 1 N N N 14.301 -0.846 17.159 -1.081 -1.746 4.007  HN3    TP1 36 
TP1 HM51   1HM5   H 0 0 N N N 17.366 -2.937 20.115 2.233  1.062  5.342  HM51   TP1 37 
TP1 HM52   2HM5   H 0 0 N N N 16.082 -3.573 21.232 3.022  1.419  3.787  HM52   TP1 38 
TP1 HM53   3HM5   H 0 0 N N N 16.643 -4.597 19.969 1.806  2.540  4.446  HM53   TP1 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 
TP1 "C8'" "C7'"  SING N N 1  
TP1 "C8'" N1     SING N N 2  
TP1 "C8'" "H8'1" SING N N 3  
TP1 "C8'" "H8'2" SING N N 4  
TP1 "C7'" "O7'"  DOUB N N 5  
TP1 "C7'" "N4'"  SING N N 6  
TP1 "C5'" "C'"   SING N N 7  
TP1 "C5'" "N4'"  SING N N 8  
TP1 "C5'" "H5'1" SING N N 9  
TP1 "C5'" "H5'2" SING N N 10 
TP1 "C'"  "O1'"  DOUB N N 11 
TP1 "C'"  OXT    SING N N 12 
TP1 OXT   HXT    SING N N 13 
TP1 "N4'" "C3'"  SING N N 14 
TP1 "C3'" "C2'"  SING N N 15 
TP1 "C3'" "H3'1" SING N N 16 
TP1 "C3'" "H3'2" SING N N 17 
TP1 "C2'" "N1'"  SING N N 18 
TP1 "C2'" "H2'1" SING N N 19 
TP1 "C2'" "H2'2" SING N N 20 
TP1 "N1'" "C1'"  SING N N 21 
TP1 "N1'" "H1'"  SING N N 22 
TP1 "C1'" "H1'1" SING N N 23 
TP1 "C1'" "H1'2" SING N N 24 
TP1 "C1'" "H1'3" SING N N 25 
TP1 N1    C6     SING N N 26 
TP1 N1    C2     SING N N 27 
TP1 C6    C5     DOUB N N 28 
TP1 C6    H6     SING N N 29 
TP1 C2    O2     DOUB N N 30 
TP1 C2    N3     SING N N 31 
TP1 N3    C4     SING N N 32 
TP1 N3    HN3    SING N N 33 
TP1 C4    O4     DOUB N N 34 
TP1 C4    C5     SING N N 35 
TP1 C5    C5M    SING N N 36 
TP1 C5M   HM51   SING N N 37 
TP1 C5M   HM52   SING N N 38 
TP1 C5M   HM53   SING N N 39 
# 
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 
TP1 SMILES           ACDLabs              10.04 "O=C(N(CC(=O)O)CCNC)CN1C=C(C(=O)NC1=O)C"                                                                                             
TP1 InChI            InChI                1.02b "InChI=1/C12H18N4O5/c1-8-5-16(12(21)14-11(8)20)6-9(17)15(4-3-13-2)7-10(18)19/h5,13H,3-4,6-7H2,1-2H3,(H,18,19)(H,14,20,21)/f/h14,18H" 
TP1 InChIKey         InChI                1.02b ZKSFEIQNOYBLHG-VRWLZDFCCH                                                                                                            
TP1 SMILES_CANONICAL CACTVS               3.341 "CNCCN(CC(O)=O)C(=O)CN1C=C(C)C(=O)NC1=O"                                                                                             
TP1 SMILES           CACTVS               3.341 "CNCCN(CC(O)=O)C(=O)CN1C=C(C)C(=O)NC1=O"                                                                                             
TP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)CC(=O)N(CCNC)CC(=O)O"                                                                                             
TP1 SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)CC(=O)N(CCNC)CC(=O)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 
TP1 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[2-(methylamino)ethyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine" 
TP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-methylaminoethyl-[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)ethanoyl]amino]ethanoic acid"     
# 
