data_Y3J # _chem_comp.id Y3J _chem_comp.name "5,5-DIFLUOROMETHYL ADENOSINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 F2 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-05 _chem_comp.pdbx_modified_date 2015-12-18 _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 287.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y3J _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 5FIU _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 Y3J N1 N1 N 0 1 Y N N 14.311 31.032 -33.742 -4.659 -0.695 0.358 N1 Y3J 1 Y3J C2 C2 C 0 1 Y N N 13.741 30.217 -32.763 -3.764 -1.574 0.771 C2 Y3J 2 Y3J N3 N3 N 0 1 Y N N 14.308 30.179 -31.517 -2.470 -1.334 0.734 N3 Y3J 3 Y3J C4 C4 C 0 1 Y N N 15.405 30.944 -31.283 -2.008 -0.178 0.271 C4 Y3J 4 Y3J C5 C5 C 0 1 Y N N 15.950 31.725 -32.234 -2.921 0.791 -0.181 C5 Y3J 5 Y3J C6 C6 C 0 1 Y N N 15.408 31.751 -33.476 -4.292 0.489 -0.121 C6 Y3J 6 Y3J N6 N6 N 0 1 N N N 15.947 32.539 -34.409 -5.237 1.403 -0.552 N6 Y3J 7 Y3J N7 N7 N 0 1 Y N N 16.988 32.343 -31.686 -2.198 1.859 -0.593 N7 Y3J 8 Y3J C8 C8 C 0 1 Y N N 17.113 31.937 -30.432 -0.930 1.615 -0.428 C8 Y3J 9 Y3J N9 N9 N 0 1 Y N N 16.140 31.060 -30.183 -0.761 0.370 0.102 N9 Y3J 10 Y3J FAB FAB F 0 1 N N N 16.334 31.097 -24.531 4.085 2.080 0.763 FAB Y3J 11 Y3J FAG FAG F 0 1 N N N 14.395 31.669 -25.257 4.990 0.382 -0.469 FAG Y3J 12 Y3J CAH CAH C 0 1 N N N 15.614 31.421 -25.460 3.807 1.061 -0.153 CAH Y3J 13 Y3J CAI CAI C 0 1 N N S 15.793 30.565 -26.698 2.806 0.080 0.462 CAI Y3J 14 Y3J OAJ OAJ O 0 1 N N N 15.503 31.283 -27.900 1.539 0.731 0.651 OAJ Y3J 15 Y3J CAK CAK C 0 1 N N R 15.736 30.322 -28.956 0.517 -0.265 0.433 CAK Y3J 16 Y3J CAQ CAQ C 0 1 N N S 17.179 29.903 -26.945 2.575 -1.103 -0.497 CAQ Y3J 17 Y3J CAR CAR C 0 1 N N S 16.695 29.384 -28.237 1.053 -1.074 -0.776 CAR Y3J 18 Y3J OAS OAS O 0 1 N N N 17.361 28.804 -26.014 2.946 -2.333 0.128 OAS Y3J 19 Y3J OAT OAT O 0 1 N N N 16.941 28.065 -28.632 0.510 -2.396 -0.785 OAT Y3J 20 Y3J H2 H2 H 0 1 N N N 12.865 29.625 -32.985 -4.106 -2.524 1.154 H2 Y3J 21 Y3J HN6 HN6 H 0 1 N N N 15.409 32.477 -35.250 -6.181 1.182 -0.506 HN6 Y3J 22 Y3J HN6A HN6A H 0 0 N N N 15.950 33.485 -34.085 -4.957 2.263 -0.900 HN6A Y3J 23 Y3J H8 H8 H 0 1 N N N 17.871 32.260 -29.733 -0.130 2.296 -0.675 H8 Y3J 24 Y3J HAH HAH H 0 1 N N N 16.025 32.384 -25.799 3.383 1.493 -1.059 HAH Y3J 25 Y3J HAI HAI H 0 1 N N N 15.069 29.741 -26.618 3.183 -0.282 1.418 HAI Y3J 26 Y3J HAK HAK H 0 1 N N N 14.805 29.774 -29.162 0.411 -0.905 1.309 HAK Y3J 27 Y3J HAQ HAQ H 0 1 N N N 18.011 30.620 -27.007 3.135 -0.960 -1.421 HAQ Y3J 28 Y3J HOAS HOAS H 0 0 N N N 18.207 28.399 -26.163 3.878 -2.382 0.378 HOAS Y3J 29 Y3J HAR HAR H 0 1 N N N 17.568 29.772 -28.783 0.838 -0.561 -1.713 HAR Y3J 30 Y3J HAT HAT H 0 1 N N N 17.571 27.669 -28.041 0.816 -2.941 -1.523 HAT Y3J 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 Y3J N1 C2 DOUB Y N 1 Y3J N1 C6 SING Y N 2 Y3J C2 N3 SING Y N 3 Y3J N3 C4 DOUB Y N 4 Y3J C4 C5 SING Y N 5 Y3J C4 N9 SING Y N 6 Y3J C5 C6 DOUB Y N 7 Y3J C5 N7 SING Y N 8 Y3J C6 N6 SING N N 9 Y3J N7 C8 DOUB Y N 10 Y3J C8 N9 SING Y N 11 Y3J N9 CAK SING N N 12 Y3J FAB CAH SING N N 13 Y3J FAG CAH SING N N 14 Y3J CAH CAI SING N N 15 Y3J CAI OAJ SING N N 16 Y3J CAI CAQ SING N N 17 Y3J OAJ CAK SING N N 18 Y3J CAK CAR SING N N 19 Y3J CAQ CAR SING N N 20 Y3J CAQ OAS SING N N 21 Y3J CAR OAT SING N N 22 Y3J C2 H2 SING N N 23 Y3J N6 HN6 SING N N 24 Y3J N6 HN6A SING N N 25 Y3J C8 H8 SING N N 26 Y3J CAH HAH SING N N 27 Y3J CAI HAI SING N N 28 Y3J CAK HAK SING N N 29 Y3J CAQ HAQ SING N N 30 Y3J OAS HOAS SING N N 31 Y3J CAR HAR SING N N 32 Y3J OAT HAT 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 Y3J InChI InChI 1.03 "InChI=1S/C10H11F2N5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-7,10,18-19H,(H2,13,14,15)/t4-,5-,6-,10+/m0/s1" Y3J InChIKey InChI 1.03 YQLJSFYLQCBEKY-AVGUDYQDSA-N Y3J SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C(F)F)[C@@H](O)[C@@H]3O" Y3J SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](C(F)F)[CH](O)[CH]3O" Y3J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)C(F)F)O)O)N" Y3J SMILES "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(F)F)O)O)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 Y3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(fluoranyl)methyl]oxolane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Y3J "Create component" 2015-10-05 EBI Y3J "Initial release" 2015-12-23 RCSB #