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 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 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 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" TP1 InChI InChI 1.03 "InChI=1S/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)" TP1 InChIKey InChI 1.03 ZKSFEIQNOYBLHG-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TP1 "Create component" 1999-07-08 EBI TP1 "Modify descriptor" 2011-06-04 RCSB #