data_IPN # _chem_comp.id IPN _chem_comp.name 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-5-IODOURACIL _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H14 I 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 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 397.146 _chem_comp.one_letter_code N _chem_comp.three_letter_code IPN _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 1PNN _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 IPN "C8'" "C8'" C 0 1 N N N 16.913 34.917 33.666 1.432 0.701 0.697 "C8'" IPN 1 IPN "C7'" "C7'" C 0 1 N N N 17.234 33.532 34.208 2.182 -0.267 -0.181 "C7'" IPN 2 IPN "O7'" "O7'" O 0 1 N N N 16.298 32.855 34.634 1.631 -0.771 -1.137 "O7'" IPN 3 IPN "C5'" "C5'" C 0 1 N N N 18.759 31.726 34.752 4.095 -0.058 1.314 "C5'" IPN 4 IPN "C'" "C'" C 0 1 N N N 18.871 31.554 36.261 4.839 1.213 0.995 "C'" IPN 5 IPN "O1'" "O1'" O 0 1 N N N 18.644 30.462 36.732 4.768 1.693 -0.112 "O1'" IPN 6 IPN "O2'" "O2'" O 0 1 N Y N 19.221 32.570 37.051 5.580 1.812 1.940 "O2'" IPN 7 IPN "N4'" "N4'" N 0 1 N N N 18.516 33.095 34.236 3.465 -0.574 0.096 "N4'" IPN 8 IPN "C3'" "C3'" C 0 1 N N N 19.648 33.913 33.750 4.229 -1.424 -0.820 "C3'" IPN 9 IPN "C2'" "C2'" C 0 1 N N N 20.341 33.355 32.505 4.059 -2.890 -0.418 "C2'" IPN 10 IPN "N1'" "N1'" N 1 1 N N N 19.533 33.538 31.318 4.826 -3.742 -1.337 "N1'" IPN 11 IPN N1 N1 N 0 1 N N N 15.508 35.361 33.908 0.110 0.960 0.121 N1 IPN 12 IPN C6 C6 C 0 1 N N N 14.418 35.009 33.107 -0.950 0.171 0.475 C6 IPN 13 IPN C2 C2 C 0 1 N N N 15.347 36.193 35.025 -0.051 1.976 -0.747 C2 IPN 14 IPN O2 O2 O 0 1 N N N 16.283 36.531 35.768 0.905 2.665 -1.048 O2 IPN 15 IPN N3 N3 N 0 1 N N N 14.129 36.641 35.311 -1.253 2.233 -1.296 N3 IPN 16 IPN C4 C4 C 0 1 N N N 13.022 36.355 34.586 -2.323 1.478 -0.973 C4 IPN 17 IPN O4 O4 O 0 1 N N N 12.036 36.896 35.038 -3.412 1.713 -1.465 O4 IPN 18 IPN C5 C5 C 0 1 N N N 13.147 35.478 33.388 -2.168 0.410 -0.057 C5 IPN 19 IPN I5 I5 I 0 1 N N N 11.792 35.044 32.475 -3.808 -0.784 0.469 I5 IPN 20 IPN "H8'1" "1H8'" H 0 0 N N N 17.102 34.927 32.586 1.317 0.275 1.693 "H8'1" IPN 21 IPN "H8'2" "2H8'" H 0 0 N N N 17.623 35.626 34.115 1.989 1.636 0.764 "H8'2" IPN 22 IPN "H5'1" "1H5'" H 0 0 N N N 18.002 31.032 34.400 3.328 0.148 2.061 "H5'1" IPN 23 IPN "H5'2" "2H5'" H 0 0 N N N 19.693 31.340 34.361 4.792 -0.799 1.704 "H5'2" IPN 24 IPN "HO2'" "'HO2" H 0 0 N N N 19.290 32.462 37.992 6.058 2.628 1.735 "HO2'" IPN 25 IPN "H3'1" "1H3'" H 0 0 N N N 20.392 33.985 34.548 5.284 -1.153 -0.772 "H3'1" IPN 26 IPN "H3'2" "2H3'" H 0 0 N N N 19.383 34.928 33.472 3.864 -1.281 -1.837 "H3'2" IPN 27 IPN "H2'1" "1H2'" H 0 0 N N N 20.727 32.335 32.632 3.005 -3.160 -0.466 "H2'1" IPN 28 IPN "H2'2" "2H2'" H 0 0 N N N 21.222 33.976 32.346 4.425 -3.032 0.599 "H2'2" IPN 29 IPN "H1'1" "1H1'" H 0 0 N N N 19.574 34.420 30.820 4.714 -4.709 -1.072 "H1'1" IPN 30 IPN "H1'2" "2H1'" H 0 0 N N N 18.601 33.139 31.436 5.802 -3.491 -1.292 "H1'2" IPN 31 IPN "H1'3" "3H1'" H 0 0 N N N 19.271 34.516 31.192 4.488 -3.610 -2.279 "H1'3" IPN 32 IPN H6 H6 H 0 1 N N N 14.609 34.415 32.232 -0.813 -0.640 1.175 H6 IPN 33 IPN HN3 HN3 H 0 1 N N N 14.055 37.157 36.162 -1.351 2.966 -1.923 HN3 IPN 34 # 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 IPN "C8'" "C7'" SING N N 1 IPN "C8'" N1 SING N N 2 IPN "C8'" "H8'1" SING N N 3 IPN "C8'" "H8'2" SING N N 4 IPN "C7'" "O7'" DOUB N N 5 IPN "C7'" "N4'" SING N N 6 IPN "C5'" "C'" SING N N 7 IPN "C5'" "N4'" SING N N 8 IPN "C5'" "H5'1" SING N N 9 IPN "C5'" "H5'2" SING N N 10 IPN "C'" "O1'" DOUB N N 11 IPN "C'" "O2'" SING N N 12 IPN "O2'" "HO2'" SING N N 13 IPN "N4'" "C3'" SING N N 14 IPN "C3'" "C2'" SING N N 15 IPN "C3'" "H3'1" SING N N 16 IPN "C3'" "H3'2" SING N N 17 IPN "C2'" "N1'" SING N N 18 IPN "C2'" "H2'1" SING N N 19 IPN "C2'" "H2'2" SING N N 20 IPN "N1'" "H1'1" SING N N 21 IPN "N1'" "H1'2" SING N N 22 IPN "N1'" "H1'3" SING N N 23 IPN N1 C6 SING N N 24 IPN N1 C2 SING N N 25 IPN C6 C5 DOUB N N 26 IPN C6 H6 SING N N 27 IPN C2 O2 DOUB N N 28 IPN C2 N3 SING N N 29 IPN N3 C4 SING N N 30 IPN N3 HN3 SING N N 31 IPN C4 O4 DOUB N N 32 IPN C4 C5 SING N N 33 IPN C5 I5 SING N N 34 # 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 IPN SMILES ACDLabs 10.04 "O=C(N(CC(=O)O)CC[NH3+])CN1C=C(I)C(=O)NC1=O" IPN SMILES_CANONICAL CACTVS 3.341 "[NH3+]CCN(CC(O)=O)C(=O)CN1C=C(I)C(=O)NC1=O" IPN SMILES CACTVS 3.341 "[NH3+]CCN(CC(O)=O)C(=O)CN1C=C(I)C(=O)NC1=O" IPN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1CC(=O)N(CC[NH3+])CC(=O)O)I" IPN SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1CC(=O)N(CC[NH3+])CC(=O)O)I" IPN InChI InChI 1.03 "InChI=1S/C10H13IN4O5/c11-6-3-15(10(20)13-9(6)19)4-7(16)14(2-1-12)5-8(17)18/h3H,1-2,4-5,12H2,(H,17,18)(H,13,19,20)/p+1" IPN InChIKey InChI 1.03 OQZZDVVRGNVUJR-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 IPN "SYSTEMATIC NAME" ACDLabs 10.04 "2-{(carboxymethyl)[(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]amino}ethanaminium" IPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[carboxymethyl-[2-(5-iodo-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 IPN "Create component" 1999-07-08 RCSB IPN "Modify linking type" 2011-06-04 RCSB IPN "Modify descriptor" 2011-06-04 RCSB #