data_NEI # _chem_comp.id NEI _chem_comp.name "(2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 I N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-16 _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 434.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NEI _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 ? _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 NEI C52 C52 C 0 1 N N N -121.149 -36.111 59.133 8.600 0.895 0.136 C52 NEI 1 NEI C51 C51 C 0 1 N N N -119.712 -36.412 59.560 7.523 -0.093 -0.317 C51 NEI 2 NEI "N5'" N5* N 0 1 N N N -119.251 -37.536 58.737 6.210 0.553 -0.251 "N5'" NEI 3 NEI "C5'" C5* C 0 1 N N N -119.166 -37.428 57.417 5.104 -0.132 -0.606 "C5'" NEI 4 NEI "O5'" O5* O 0 1 N N N -119.439 -36.402 56.790 5.197 -1.282 -0.980 "O5'" NEI 5 NEI "C4'" C4* C 0 1 N N S -118.697 -38.647 56.629 3.753 0.532 -0.539 "C4'" NEI 6 NEI "O4'" O4* O 0 1 N N N -119.761 -39.171 55.818 2.720 -0.369 -0.993 "O4'" NEI 7 NEI "C3'" C3* C 0 1 N N S -117.575 -38.259 55.669 3.361 0.824 0.932 "C3'" NEI 8 NEI "O3'" O3* O 0 1 N N N -116.334 -38.296 56.379 3.887 2.080 1.367 "O3'" NEI 9 NEI "C2'" C2* C 0 1 N N R -117.679 -39.467 54.743 1.814 0.870 0.851 "C2'" NEI 10 NEI "O2'" O2* O 0 1 N N N -117.260 -40.646 55.435 1.359 2.222 0.764 "O2'" NEI 11 NEI "C1'" C1* C 0 1 N N R -119.196 -39.508 54.541 1.479 0.103 -0.443 "C1'" NEI 12 NEI N9 N9 N 0 1 Y N N -119.589 -38.489 53.542 0.604 -1.032 -0.140 N9 NEI 13 NEI C8 C8 C 0 1 Y N N -120.110 -37.277 53.733 1.001 -2.315 0.096 C8 NEI 14 NEI N7 N7 N 0 1 Y N N -120.336 -36.703 52.552 -0.037 -3.065 0.331 N7 NEI 15 NEI C5 C5 C 0 1 Y N N -119.959 -37.548 51.595 -1.162 -2.313 0.261 C5 NEI 16 NEI C4 C4 C 0 1 Y N N -119.480 -38.681 52.235 -0.763 -0.999 -0.036 C4 NEI 17 NEI N3 N3 N 0 1 Y N N -119.019 -39.716 51.521 -1.691 -0.056 -0.167 N3 NEI 18 NEI C2 C2 C 0 1 Y N N -119.019 -39.659 50.185 -2.967 -0.344 -0.009 C2 NEI 19 NEI I2 I2 I 0 1 N N N -118.190 -41.286 49.163 -4.379 1.189 -0.219 I2 NEI 20 NEI N1 N1 N 0 1 Y N N -119.479 -38.581 49.532 -3.388 -1.563 0.276 N1 NEI 21 NEI C6 C6 C 0 1 Y N N -119.950 -37.521 50.206 -2.534 -2.571 0.419 C6 NEI 22 NEI N6 N6 N 0 1 N N N -120.398 -36.454 49.550 -2.985 -3.844 0.719 N6 NEI 23 NEI H521 1H52 H 0 0 N N N -121.515 -36.920 58.483 8.399 1.207 1.161 H521 NEI 24 NEI H522 2H52 H 0 0 N N N -121.176 -35.158 58.584 9.577 0.415 0.087 H522 NEI 25 NEI H523 3H52 H 0 0 N N N -121.789 -36.039 60.024 8.591 1.768 -0.517 H523 NEI 26 NEI H511 1H51 H 0 0 N N N -119.664 -36.663 60.630 7.724 -0.404 -1.342 H511 NEI 27 NEI H512 2H51 H 0 0 N N N -119.072 -35.532 59.399 7.532 -0.965 0.336 H512 NEI 28 NEI "HN5'" HN5* H 0 0 N N N -118.997 -38.397 59.178 6.136 1.472 0.048 "HN5'" NEI 29 NEI "H4'" H4* H 0 1 N N N -118.358 -39.393 57.362 3.747 1.450 -1.127 "H4'" NEI 30 NEI "H3'" H3* H 0 1 N N N -117.635 -37.270 55.191 3.693 0.019 1.588 "H3'" NEI 31 NEI "HO3'" HO3* H 0 0 N N N -115.614 -38.304 55.759 4.849 1.986 1.396 "HO3'" NEI 32 NEI "H2'" H2* H 0 1 N N N -117.076 -39.410 53.825 1.371 0.374 1.715 "H2'" NEI 33 NEI "HO2'" HO2* H 0 0 N N N -117.167 -41.361 54.816 1.595 2.651 1.598 "HO2'" NEI 34 NEI "H1'" H1* H 0 1 N N N -119.539 -40.490 54.183 0.989 0.770 -1.152 "H1'" NEI 35 NEI H8 H8 H 0 1 N N N -120.317 -36.830 54.694 2.025 -2.659 0.089 H8 NEI 36 NEI HN61 1HN6 H 0 0 N N N -119.741 -36.199 48.840 -2.351 -4.572 0.821 HN61 NEI 37 NEI HN62 2HN6 H 0 0 N N N -120.510 -35.693 50.188 -3.935 -4.010 0.826 HN62 NEI 38 # 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 NEI C52 C51 SING N N 1 NEI C52 H521 SING N N 2 NEI C52 H522 SING N N 3 NEI C52 H523 SING N N 4 NEI C51 "N5'" SING N N 5 NEI C51 H511 SING N N 6 NEI C51 H512 SING N N 7 NEI "N5'" "C5'" SING N N 8 NEI "N5'" "HN5'" SING N N 9 NEI "C5'" "O5'" DOUB N N 10 NEI "C5'" "C4'" SING N N 11 NEI "C4'" "O4'" SING N N 12 NEI "C4'" "C3'" SING N N 13 NEI "C4'" "H4'" SING N N 14 NEI "O4'" "C1'" SING N N 15 NEI "C3'" "O3'" SING N N 16 NEI "C3'" "C2'" SING N N 17 NEI "C3'" "H3'" SING N N 18 NEI "O3'" "HO3'" SING N N 19 NEI "C2'" "O2'" SING N N 20 NEI "C2'" "C1'" SING N N 21 NEI "C2'" "H2'" SING N N 22 NEI "O2'" "HO2'" SING N N 23 NEI "C1'" N9 SING N N 24 NEI "C1'" "H1'" SING N N 25 NEI N9 C8 SING Y N 26 NEI N9 C4 SING Y N 27 NEI C8 N7 DOUB Y N 28 NEI C8 H8 SING N N 29 NEI N7 C5 SING Y N 30 NEI C5 C4 SING Y N 31 NEI C5 C6 DOUB Y N 32 NEI C4 N3 DOUB Y N 33 NEI N3 C2 SING Y N 34 NEI C2 I2 SING N N 35 NEI C2 N1 DOUB Y N 36 NEI N1 C6 SING Y N 37 NEI C6 N6 SING N N 38 NEI N6 HN61 SING N N 39 NEI N6 HN62 SING N N 40 # 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 NEI SMILES ACDLabs 10.04 "Ic1nc(c2ncn(c2n1)C3OC(C(=O)NCC)C(O)C3O)N" NEI SMILES_CANONICAL CACTVS 3.341 "CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(I)nc23" NEI SMILES CACTVS 3.341 "CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(I)nc23" NEI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)I)O)O" NEI SMILES "OpenEye OEToolkits" 1.5.0 "CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)I)O)O" NEI InChI InChI 1.03 "InChI=1S/C12H15IN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6+,7-,11+/m0/s1" NEI InChIKey InChI 1.03 YEBHQRSEUJCFMN-QMWPFBOUSA-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 NEI "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3S,4R,5R)-5-(6-amino-2-iodo-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)" NEI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5R)-5-(6-amino-2-iodo-purin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NEI "Create component" 2006-06-16 RCSB NEI "Modify descriptor" 2011-06-04 RCSB #