data_PE2 # _chem_comp.id PE2 _chem_comp.name "9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _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 253.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PE2 _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 1KI3 _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 PE2 C2 C2 C 0 1 N N N 23.573 95.245 44.659 1.740 -0.002 -2.398 C2 PE2 1 PE2 C4 C4 C 0 1 Y N N 22.207 96.839 44.426 -0.245 0.297 -1.258 C4 PE2 2 PE2 C5 C5 C 0 1 Y N N 23.181 97.819 44.452 -0.971 -0.047 -2.404 C5 PE2 3 PE2 "C4'" C4* C 0 1 N N N 16.732 96.412 44.648 -0.357 -1.094 4.297 "C4'" PE2 4 PE2 "O4'" O4* O 0 1 N N N 16.643 95.531 45.760 -0.082 -0.698 5.642 "O4'" PE2 5 PE2 "C3'" C3* C 0 1 N N N 17.654 98.536 43.953 0.835 0.934 3.457 "C3'" PE2 6 PE2 "O3'" O3* O 0 1 N N N 18.610 99.532 44.213 1.899 0.110 2.977 "O3'" PE2 7 PE2 "C2'" C2* C 0 1 N N N 17.547 97.607 45.122 -0.477 0.149 3.414 "C2'" PE2 8 PE2 C12 C12 C 0 1 N N N 18.959 97.183 45.408 -0.771 -0.274 1.974 C12 PE2 9 PE2 "C1'" C1* C 0 1 N N N 19.677 96.806 44.144 -0.891 0.969 1.091 "C1'" PE2 10 PE2 N9 N9 N 0 1 Y N N 20.992 97.456 44.273 -1.172 0.564 -0.288 N9 PE2 11 PE2 N3 N3 N 0 1 N N N 22.314 95.541 44.527 1.092 0.306 -1.298 N3 PE2 12 PE2 N2 N2 N 0 1 N N N 23.808 93.940 44.775 3.113 0.021 -2.392 N2 PE2 13 PE2 N1 N1 N 0 1 N N N 24.627 96.130 44.723 1.090 -0.340 -3.547 N1 PE2 14 PE2 C6 C6 C 0 1 N N N 24.575 97.490 44.634 -0.260 -0.377 -3.582 C6 PE2 15 PE2 O6 O6 O 0 1 N N N 25.615 98.207 44.722 -0.851 -0.683 -4.603 O6 PE2 16 PE2 N7 N7 N 0 1 Y N N 22.571 99.085 44.331 -2.286 0.025 -2.084 N7 PE2 17 PE2 C8 C8 C 0 1 Y N N 21.314 98.782 44.230 -2.407 0.384 -0.840 C8 PE2 18 PE2 "H4'1" 1H4* H 0 0 N N N 17.142 95.929 43.730 -1.292 -1.653 4.266 "H4'1" PE2 19 PE2 "H4'2" 2H4* H 0 0 N N N 15.740 96.691 44.221 0.454 -1.723 3.930 "H4'2" PE2 20 PE2 "HO4'" *HO4 H 0 0 N N N 16.134 94.785 45.464 -0.014 -1.510 6.164 "HO4'" PE2 21 PE2 "H3'1" 1H3* H 0 0 N N N 16.665 98.969 43.673 0.749 1.820 2.828 "H3'1" PE2 22 PE2 "H3'2" 2H3* H 0 0 N N N 17.867 97.990 43.004 1.044 1.235 4.483 "H3'2" PE2 23 PE2 "HO3'" *HO3 H 0 0 N N N 18.677 100.121 43.471 2.706 0.641 3.020 "HO3'" PE2 24 PE2 "H2'" H2* H 0 1 N N N 17.070 98.054 46.025 -1.288 0.778 3.781 "H2'" PE2 25 PE2 H121 1H12 H 0 0 N N N 19.514 97.963 45.978 -1.706 -0.833 1.943 H121 PE2 26 PE2 H122 2H12 H 0 0 N N N 18.996 96.362 46.161 0.040 -0.902 1.607 H122 PE2 27 PE2 "H1'1" 1H1* H 0 0 N N N 19.725 95.708 43.954 0.043 1.529 1.122 "H1'1" PE2 28 PE2 "H1'2" 2H1* H 0 0 N N N 19.127 97.065 43.209 -1.702 1.598 1.457 "H1'2" PE2 29 PE2 HN21 1HN2 H 0 0 N N N 24.795 93.707 44.878 3.590 0.263 -1.583 HN21 PE2 30 PE2 HN22 2HN2 H 0 0 N N N 23.399 93.430 43.992 3.605 -0.208 -3.195 HN22 PE2 31 PE2 HN1 HN1 H 0 1 N N N 25.556 95.730 44.851 1.599 -0.563 -4.343 HN1 PE2 32 PE2 H8 H8 H 0 1 N N N 20.573 99.591 44.116 -3.345 0.520 -0.322 H8 PE2 33 # 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 PE2 C2 N3 DOUB N N 1 PE2 C2 N2 SING N N 2 PE2 C2 N1 SING N N 3 PE2 C4 C5 DOUB Y N 4 PE2 C4 N9 SING Y N 5 PE2 C4 N3 SING N N 6 PE2 C5 C6 SING N N 7 PE2 C5 N7 SING Y N 8 PE2 "C4'" "O4'" SING N N 9 PE2 "C4'" "C2'" SING N N 10 PE2 "C4'" "H4'1" SING N N 11 PE2 "C4'" "H4'2" SING N N 12 PE2 "O4'" "HO4'" SING N N 13 PE2 "C3'" "O3'" SING N N 14 PE2 "C3'" "C2'" SING N N 15 PE2 "C3'" "H3'1" SING N N 16 PE2 "C3'" "H3'2" SING N N 17 PE2 "O3'" "HO3'" SING N N 18 PE2 "C2'" C12 SING N N 19 PE2 "C2'" "H2'" SING N N 20 PE2 C12 "C1'" SING N N 21 PE2 C12 H121 SING N N 22 PE2 C12 H122 SING N N 23 PE2 "C1'" N9 SING N N 24 PE2 "C1'" "H1'1" SING N N 25 PE2 "C1'" "H1'2" SING N N 26 PE2 N9 C8 SING Y N 27 PE2 N2 HN21 SING N N 28 PE2 N2 HN22 SING N N 29 PE2 N1 C6 SING N N 30 PE2 N1 HN1 SING N N 31 PE2 C6 O6 DOUB N N 32 PE2 N7 C8 DOUB Y N 33 PE2 C8 H8 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 PE2 SMILES ACDLabs 10.04 "O=C1c2ncn(c2N=C(N1)N)CCC(CO)CO" PE2 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2n(CCC(CO)CO)cnc2C(=O)N1" PE2 SMILES CACTVS 3.341 "NC1=Nc2n(CCC(CO)CO)cnc2C(=O)N1" PE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CCC(CO)CO)N=C(NC2=O)N" PE2 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CCC(CO)CO)N=C(NC2=O)N" PE2 InChI InChI 1.03 "InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)" PE2 InChIKey InChI 1.03 JNTOCHDNEULJHD-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 PE2 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one" PE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PE2 "Create component" 1999-07-08 EBI PE2 "Modify descriptor" 2011-06-04 RCSB #