data_7D5 # _chem_comp.id 7D5 _chem_comp.name "[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N5 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "oxetanocin A monophosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 331.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7D5 _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 5TK8 _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 7D5 C01 C1 C 0 1 Y N N -8.217 -16.940 -15.685 5.069 1.297 0.242 C01 7D5 1 7D5 N02 N1 N 0 1 Y N N -7.383 -17.494 -16.557 3.788 1.202 0.526 N02 7D5 2 7D5 C03 C2 C 0 1 Y N N -6.488 -18.463 -16.155 3.138 0.057 0.347 C03 7D5 3 7D5 C04 C3 C 0 1 Y N N -6.475 -18.839 -14.802 3.838 -1.055 -0.152 C04 7D5 4 7D5 C05 C4 C 0 1 Y N N -7.380 -18.206 -13.908 5.205 -0.904 -0.440 C05 7D5 5 7D5 N06 N2 N 0 1 Y N N -8.224 -17.259 -14.391 5.769 0.281 -0.229 N06 7D5 6 7D5 N07 N3 N 0 1 N N N -7.393 -18.555 -12.552 5.946 -1.964 -0.932 N07 7D5 7 7D5 N08 N4 N 0 1 Y N N -5.504 -19.796 -14.667 2.953 -2.078 -0.238 N08 7D5 8 7D5 C09 C5 C 0 1 Y N N -4.961 -20.007 -15.873 1.784 -1.674 0.166 C09 7D5 9 7D5 N10 N5 N 0 1 Y N N -5.520 -19.210 -16.786 1.846 -0.364 0.537 N10 7D5 10 7D5 C11 C6 C 0 1 N N R -5.202 -19.226 -18.144 0.737 0.446 1.047 C11 7D5 11 7D5 C12 C7 C 0 1 N N R -3.780 -19.350 -18.529 -0.015 1.230 -0.045 C12 7D5 12 7D5 C13 C8 C 0 1 N N S -4.070 -20.555 -19.195 -1.300 0.784 0.677 C13 7D5 13 7D5 O14 O1 O 0 1 N N N -5.401 -20.551 -18.591 -0.493 -0.288 1.213 O14 7D5 14 7D5 C15 C9 C 0 1 N N N -3.187 -21.725 -18.833 -2.410 0.312 -0.264 C15 7D5 15 7D5 O16 O2 O 0 1 N N N -3.559 -22.810 -19.619 -3.556 -0.067 0.502 O16 7D5 16 7D5 P17 P1 P 0 1 N N N -2.412 -23.733 -20.230 -4.915 -0.614 -0.166 P17 7D5 17 7D5 O18 O3 O 0 1 N N N -3.026 -24.733 -21.129 -4.607 -1.775 -1.031 O18 7D5 18 7D5 O19 O4 O 0 1 N N N -1.674 -24.403 -19.125 -5.938 -1.065 0.993 O19 7D5 19 7D5 O20 O5 O 0 1 N N N -1.315 -22.903 -21.097 -5.586 0.552 -1.051 O20 7D5 20 7D5 C29 C10 C 0 1 N N N -3.299 -18.259 -19.536 0.229 2.740 -0.000 C29 7D5 21 7D5 O30 O6 O 0 1 N N N -4.284 -18.012 -20.478 -0.414 3.360 -1.116 O30 7D5 22 7D5 H1 H1 H 0 1 N N N -8.919 -16.200 -16.039 5.567 2.244 0.394 H1 7D5 23 7D5 H2 H2 H 0 1 N N N -8.084 -18.013 -12.074 5.522 -2.823 -1.083 H2 7D5 24 7D5 H3 H3 H 0 1 N N N -7.610 -19.527 -12.460 6.889 -1.847 -1.127 H3 7D5 25 7D5 H4 H4 H 0 1 N N N -4.179 -20.723 -16.078 0.895 -2.287 0.202 H4 7D5 26 7D5 H5 H5 H 0 1 N N N -5.738 -18.472 -18.739 1.011 1.048 1.913 H5 7D5 27 7D5 H6 H6 H 0 1 N N N -3.100 -19.451 -17.670 0.096 0.810 -1.045 H6 7D5 28 7D5 H7 H7 H 0 1 N N N -4.122 -20.428 -20.286 -1.651 1.490 1.430 H7 7D5 29 7D5 H8 H8 H 0 1 N N N -3.316 -21.974 -17.769 -2.679 1.122 -0.943 H8 7D5 30 7D5 H9 H9 H 0 1 N N N -2.134 -21.470 -19.024 -2.059 -0.544 -0.840 H9 7D5 31 7D5 H10 H10 H 0 1 N N N -1.747 -25.345 -19.221 -6.780 -1.406 0.663 H10 7D5 32 7D5 H11 H11 H 0 1 N N N -1.300 -23.232 -21.988 -5.814 1.345 -0.547 H11 7D5 33 7D5 H12 H12 H 0 1 N N N -2.389 -18.610 -20.045 -0.178 3.147 0.925 H12 7D5 34 7D5 H13 H13 H 0 1 N N N -3.078 -17.331 -18.989 1.301 2.936 -0.043 H13 7D5 35 7D5 H14 H14 H 0 1 N N N -3.982 -17.347 -21.086 -0.300 4.320 -1.152 H14 7D5 36 # # 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 7D5 O18 P17 DOUB N N 1 7D5 O20 P17 SING N N 2 7D5 O30 C29 SING N N 3 7D5 P17 O16 SING N N 4 7D5 P17 O19 SING N N 5 7D5 O16 C15 SING N N 6 7D5 C29 C12 SING N N 7 7D5 C13 C15 SING N N 8 7D5 C13 O14 SING N N 9 7D5 C13 C12 SING N N 10 7D5 O14 C11 SING N N 11 7D5 C12 C11 SING N N 12 7D5 C11 N10 SING N N 13 7D5 N10 C03 SING Y N 14 7D5 N10 C09 SING Y N 15 7D5 N02 C03 DOUB Y N 16 7D5 N02 C01 SING Y N 17 7D5 C03 C04 SING Y N 18 7D5 C09 N08 DOUB Y N 19 7D5 C01 N06 DOUB Y N 20 7D5 C04 N08 SING Y N 21 7D5 C04 C05 DOUB Y N 22 7D5 N06 C05 SING Y N 23 7D5 C05 N07 SING N N 24 7D5 C01 H1 SING N N 25 7D5 N07 H2 SING N N 26 7D5 N07 H3 SING N N 27 7D5 C09 H4 SING N N 28 7D5 C11 H5 SING N N 29 7D5 C12 H6 SING N N 30 7D5 C13 H7 SING N N 31 7D5 C15 H8 SING N N 32 7D5 C15 H9 SING N N 33 7D5 O19 H10 SING N N 34 7D5 O20 H11 SING N N 35 7D5 C29 H12 SING N N 36 7D5 C29 H13 SING N N 37 7D5 O30 H14 SING N N 38 # # 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 7D5 SMILES ACDLabs 12.01 "c1nc(c2c(n1)n(cn2)C3C(C(COP(O)(=O)O)O3)CO)N" 7D5 InChI InChI 1.03 "InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1" 7D5 InChIKey InChI 1.03 YHDKOVKCJODYNM-OXOINMOOSA-N 7D5 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]3CO" 7D5 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]3CO" 7D5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)O)CO)N" 7D5 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(=O)(O)O)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 7D5 "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate" 7D5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7D5 "Create component" 2016-10-07 RCSB 7D5 "Initial release" 2016-11-16 RCSB 7D5 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7D5 _pdbx_chem_comp_synonyms.name "oxetanocin A monophosphate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##