data_TPN # _chem_comp.id TPN _chem_comp.name 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 285.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TPN _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 1PNN _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 TPN "C8'" "C8'" C 0 1 N N N N N N 12.415 40.758 21.640 0.054 0.580 0.747 "C8'" TPN 1 TPN "C7'" "C7'" C 0 1 N N N N N N 12.283 39.250 21.854 -0.833 -0.290 -0.106 "C7'" TPN 2 TPN "O7'" "O7'" O 0 1 N N N N N N 12.059 38.804 22.987 -0.340 -1.084 -0.879 "O7'" TPN 3 TPN "C5'" "C5'" C 0 1 N N N Y N N 12.272 36.971 21.063 -2.768 0.773 0.925 "C5'" TPN 4 TPN C "C'" C 0 1 N N N Y N Y 13.539 36.193 21.386 -2.968 2.095 0.228 "C'" TPN 5 TPN O "O1'" O 0 1 N N N Y N Y 13.458 34.991 21.602 -2.646 2.222 -0.929 "O1'" TPN 6 TPN OXT OXT O 0 1 N Y N Y N Y 14.704 36.836 21.421 -3.503 3.130 0.894 OXT TPN 7 TPN "N4'" "N4'" N 0 1 N N N Y N N 12.414 38.416 20.806 -2.173 -0.186 -0.009 "N4'" TPN 8 TPN "C3'" "C3'" C 0 1 N N N Y N N 12.696 38.874 19.432 -3.035 -1.031 -0.839 "C3'" TPN 9 TPN "C2'" "C2'" C 0 1 N N N Y N N 11.554 38.667 18.437 -3.339 -2.334 -0.095 "C2'" TPN 10 TPN N "N1'" N 1 1 N N N Y Y N 10.450 39.606 18.607 -4.203 -3.182 -0.927 "N1'" TPN 11 TPN N1 N1 N 0 1 N N N N N N 12.326 41.507 22.918 1.458 0.278 0.458 N1 TPN 12 TPN C6 C6 C 0 1 N N N N N N 11.092 41.803 23.463 2.111 0.969 -0.526 C6 TPN 13 TPN C2 C2 C 0 1 N N N N N N 13.513 41.880 23.547 2.095 -0.672 1.167 C2 TPN 14 TPN O2 O2 O 0 1 N N N N N N 14.622 41.618 23.102 1.497 -1.270 2.040 O2 TPN 15 TPN N3 N3 N 0 1 N N N N N N 13.414 42.563 24.694 3.385 -0.970 0.922 N3 TPN 16 TPN C4 C4 C 0 1 N N N N N N 12.255 42.879 25.304 4.062 -0.315 -0.043 C4 TPN 17 TPN O4 O4 O 0 1 N N N N N N 12.299 43.485 26.353 5.229 -0.584 -0.265 O4 TPN 18 TPN C5 C5 C 0 1 N N N N N N 11.025 42.468 24.646 3.405 0.691 -0.792 C5 TPN 19 TPN C5M C5M C 0 1 N N N N N N 9.656 42.792 25.227 4.141 1.441 -1.872 C5M TPN 20 TPN "H8'1" "H8'1" H 0 0 N N N N N N 13.392 40.964 21.178 -0.145 1.629 0.527 "H8'1" TPN 21 TPN "H8'2" "H8'2" H 0 0 N N N N N N 11.603 41.092 20.978 -0.150 0.385 1.800 "H8'2" TPN 22 TPN "H5'1" "H5'1" H 0 0 N N N Y N N 11.844 36.524 20.154 -2.104 0.909 1.778 "H5'1" TPN 23 TPN "H5'2" "H5'2" H 0 0 N N N Y N N 11.600 36.863 21.927 -3.730 0.395 1.270 "H5'2" TPN 24 TPN HXT HXT H 0 1 N Y N Y N Y 15.399 36.223 21.630 -3.611 3.957 0.406 HXT TPN 25 TPN "H3'1" "H3'1" H 0 0 N N N Y N N 12.910 39.952 19.476 -3.967 -0.506 -1.048 "H3'1" TPN 26 TPN "H3'2" "H3'2" H 0 0 N N N Y N N 13.566 38.311 19.064 -2.527 -1.258 -1.776 "H3'2" TPN 27 TPN "H2'1" "H2'1" H 0 0 N N N Y N N 11.958 38.795 17.422 -2.407 -2.859 0.113 "H2'1" TPN 28 TPN "H2'2" "H2'2" H 0 0 N N N Y N N 11.161 37.649 18.576 -3.846 -2.107 0.842 "H2'2" TPN 29 TPN H "H1'1" H 0 0 N N N Y Y N 9.742 39.415 17.928 -5.066 -2.695 -1.121 "H1'1" TPN 30 TPN H2 "H1'2" H 0 0 N Y N Y Y N 10.066 39.507 19.525 -3.734 -3.392 -1.795 "H1'2" TPN 31 TPN H3 "H1'3" H 0 0 N Y N Y Y N 10.785 40.540 18.485 -4.404 -4.041 -0.437 "H1'3" TPN 32 TPN H6 H6 H 0 1 N N N N N N 10.187 41.508 22.953 1.594 1.733 -1.087 H6 TPN 33 TPN HN3 HN3 H 0 1 N N N N N N 14.263 42.861 25.130 3.829 -1.658 1.442 HN3 TPN 34 TPN HM51 HM51 H 0 0 N N N N N N 9.779 43.328 26.180 4.611 2.326 -1.445 HM51 TPN 35 TPN HM52 HM52 H 0 0 N N N N N N 9.098 43.424 24.520 4.906 0.796 -2.306 HM52 TPN 36 TPN HM53 HM53 H 0 0 N N N N N N 9.101 41.858 25.401 3.438 1.742 -2.649 HM53 TPN 37 # 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 TPN "C8'" "C7'" SING N N 1 TPN "C8'" N1 SING N N 2 TPN "C8'" "H8'1" SING N N 3 TPN "C8'" "H8'2" SING N N 4 TPN "C7'" "O7'" DOUB N N 5 TPN "C7'" "N4'" SING N N 6 TPN "C5'" C SING N N 7 TPN "C5'" "N4'" SING N N 8 TPN "C5'" "H5'1" SING N N 9 TPN "C5'" "H5'2" SING N N 10 TPN C O DOUB N N 11 TPN C OXT SING N N 12 TPN OXT HXT SING N N 13 TPN "N4'" "C3'" SING N N 14 TPN "C3'" "C2'" SING N N 15 TPN "C3'" "H3'1" SING N N 16 TPN "C3'" "H3'2" SING N N 17 TPN "C2'" N SING N N 18 TPN "C2'" "H2'1" SING N N 19 TPN "C2'" "H2'2" SING N N 20 TPN N H SING N N 21 TPN N H2 SING N N 22 TPN N H3 SING N N 23 TPN N1 C6 SING N N 24 TPN N1 C2 SING N N 25 TPN C6 C5 DOUB N N 26 TPN C6 H6 SING N N 27 TPN C2 O2 DOUB N N 28 TPN C2 N3 SING N N 29 TPN N3 C4 SING N N 30 TPN N3 HN3 SING N N 31 TPN C4 O4 DOUB N N 32 TPN C4 C5 SING N N 33 TPN C5 C5M SING N N 34 TPN C5M HM51 SING N N 35 TPN C5M HM52 SING N N 36 TPN C5M HM53 SING N N 37 # 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 TPN SMILES ACDLabs 12.01 "O=C(N(CC(=O)O)CC[NH3+])CN1C=C(C(=O)NC1=O)C" TPN SMILES_CANONICAL CACTVS 3.370 "CC1=CN(CC(=O)N(CC[NH3+])CC(O)=O)C(=O)NC1=O" TPN SMILES CACTVS 3.370 "CC1=CN(CC(=O)N(CC[NH3+])CC(O)=O)C(=O)NC1=O" TPN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=CN(C(=O)NC1=O)CC(=O)N(CC[NH3+])CC(=O)O" TPN SMILES "OpenEye OEToolkits" 1.7.0 "CC1=CN(C(=O)NC1=O)CC(=O)N(CC[NH3+])CC(=O)O" TPN InChI InChI 1.03 "InChI=1S/C11H16N4O5/c1-7-4-15(11(20)13-10(7)19)5-8(16)14(3-2-12)6-9(17)18/h4H,2-3,5-6,12H2,1H3,(H,17,18)(H,13,19,20)/p+1" TPN InChIKey InChI 1.03 NSCRQJLBPSKCNK-UHFFFAOYSA-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 TPN "SYSTEMATIC NAME" ACDLabs 12.01 "2-{(carboxymethyl)[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]amino}ethanaminium" TPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[carboxymethyl-[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)ethanoyl]amino]ethylazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TPN "Create component" 1999-07-08 EBI TPN "Modify descriptor" 2011-06-04 RCSB TPN "Modify backbone" 2023-11-03 PDBE #