data_7D7 # _chem_comp.id 7D7 _chem_comp.name "[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms OXETANOCIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 251.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7D7 _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 5TK9 _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 7D7 O01 O1 O 0 1 N N N -5.378 -20.510 -18.683 2.028 -1.178 -0.797 O01 7D7 1 7D7 C02 C1 C 0 1 N N S -4.061 -20.561 -19.295 2.983 -0.189 -0.392 C02 7D7 2 7D7 C03 C2 C 0 1 N N N -3.215 -21.815 -18.925 4.013 -0.713 0.611 C03 7D7 3 7D7 O04 O2 O 0 1 N N N -2.746 -21.667 -17.561 5.080 -1.352 -0.093 O04 7D7 4 7D7 C05 C3 C 0 1 N N R -3.686 -19.342 -18.574 1.835 0.589 0.265 C05 7D7 5 7D7 C06 C4 C 0 1 N N N -3.259 -18.237 -19.563 1.906 2.106 0.079 C06 7D7 6 7D7 O07 O3 O 0 1 N N N -4.334 -18.061 -20.505 2.754 2.670 1.081 O07 7D7 7 7D7 C08 C5 C 0 1 N N R -5.067 -19.189 -18.112 1.031 -0.149 -0.812 C08 7D7 8 7D7 N09 N1 N 0 1 Y N N -5.479 -19.188 -16.767 -0.282 -0.604 -0.348 N09 7D7 9 7D7 C10 C6 C 0 1 Y N N -4.900 -19.982 -15.772 -0.572 -1.830 0.174 C10 7D7 10 7D7 N11 N2 N 0 1 Y N N -5.554 -19.730 -14.597 -1.835 -1.894 0.482 N11 7D7 11 7D7 C12 C7 C 0 1 Y N N -6.530 -18.795 -14.847 -2.434 -0.718 0.178 C12 7D7 12 7D7 C13 C8 C 0 1 Y N N -7.494 -18.173 -13.984 -3.743 -0.218 0.286 C13 7D7 13 7D7 N14 N3 N 0 1 N N N -7.553 -18.525 -12.556 -4.759 -1.000 0.806 N14 7D7 14 7D7 N15 N4 N 0 1 Y N N -8.353 -17.261 -14.521 -3.982 1.024 -0.123 N15 7D7 15 7D7 C16 C9 C 0 1 Y N N -8.303 -16.942 -15.846 -3.019 1.778 -0.621 C16 7D7 16 7D7 N17 N5 N 0 1 Y N N -7.402 -17.510 -16.671 -1.779 1.352 -0.741 N17 7D7 17 7D7 C18 C10 C 0 1 Y N N -6.488 -18.466 -16.171 -1.443 0.126 -0.353 C18 7D7 18 7D7 H1 H1 H 0 1 N N N -4.093 -20.413 -20.384 3.441 0.339 -1.228 H1 7D7 19 7D7 H2 H2 H 0 1 N N N -3.836 -22.719 -19.008 4.408 0.118 1.194 H2 7D7 20 7D7 H3 H3 H 0 1 N N N -2.355 -21.897 -19.606 3.537 -1.432 1.278 H3 7D7 21 7D7 H4 H4 H 0 1 N N N -2.227 -22.426 -17.320 5.771 -1.709 0.481 H4 7D7 22 7D7 H5 H5 H 0 1 N N N -2.955 -19.501 -17.768 1.609 0.285 1.287 H5 7D7 23 7D7 H6 H6 H 0 1 N N N -2.343 -18.539 -20.091 2.310 2.332 -0.908 H6 7D7 24 7D7 H7 H7 H 0 1 N N N -3.077 -17.297 -19.021 0.906 2.530 0.168 H7 7D7 25 7D7 H8 H8 H 0 1 N N N -4.101 -17.384 -21.130 2.846 3.630 1.024 H8 7D7 26 7D7 H9 H9 H 0 1 N N N -5.576 -18.399 -18.684 0.979 0.390 -1.758 H9 7D7 27 7D7 H10 H10 H 0 1 N N N -4.081 -20.673 -15.907 0.141 -2.629 0.312 H10 7D7 28 7D7 H11 H11 H 0 1 N N N -8.283 -18.004 -12.114 -4.571 -1.905 1.102 H11 7D7 29 7D7 H12 H12 H 0 1 N N N -7.737 -19.503 -12.461 -5.658 -0.644 0.876 H12 7D7 30 7D7 H13 H13 H 0 1 N N N -9.000 -16.219 -16.242 -3.257 2.781 -0.941 H13 7D7 31 # # 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 7D7 O07 C06 SING N N 1 7D7 C06 C05 SING N N 2 7D7 C02 C03 SING N N 3 7D7 C02 O01 SING N N 4 7D7 C02 C05 SING N N 5 7D7 C03 O04 SING N N 6 7D7 O01 C08 SING N N 7 7D7 C05 C08 SING N N 8 7D7 C08 N09 SING N N 9 7D7 N09 C18 SING Y N 10 7D7 N09 C10 SING Y N 11 7D7 N17 C18 DOUB Y N 12 7D7 N17 C16 SING Y N 13 7D7 C18 C12 SING Y N 14 7D7 C16 N15 DOUB Y N 15 7D7 C10 N11 DOUB Y N 16 7D7 C12 N11 SING Y N 17 7D7 C12 C13 DOUB Y N 18 7D7 N15 C13 SING Y N 19 7D7 C13 N14 SING N N 20 7D7 C02 H1 SING N N 21 7D7 C03 H2 SING N N 22 7D7 C03 H3 SING N N 23 7D7 O04 H4 SING N N 24 7D7 C05 H5 SING N N 25 7D7 C06 H6 SING N N 26 7D7 C06 H7 SING N N 27 7D7 O07 H8 SING N N 28 7D7 C08 H9 SING N N 29 7D7 C10 H10 SING N N 30 7D7 N14 H11 SING N N 31 7D7 N14 H12 SING N N 32 7D7 C16 H13 SING N N 33 # # 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 7D7 SMILES ACDLabs 12.01 "O1C(C(C1CO)CO)n2c3c(nc2)c(N)ncn3" 7D7 InChI InChI 1.03 "InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1" 7D7 InChIKey InChI 1.03 LMJVXGOFWKVXAW-OXOINMOOSA-N 7D7 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]3CO" 7D7 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]3CO" 7D7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)CO)CO)N" 7D7 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(O3)CO)CO)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 7D7 "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol" 7D7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{R},4~{S})-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl]methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7D7 "Create component" 2016-10-07 RCSB 7D7 "Initial release" 2016-11-16 RCSB 7D7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7D7 _pdbx_chem_comp_synonyms.name OXETANOCIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##