data_JYN # _chem_comp.id JYN _chem_comp.name "9-(4-azidobutyl)purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2020-02-14 _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 232.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JYN _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 6RBP _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 JYN C2 C1 C 0 1 Y N N 22.375 12.177 12.678 2.587 2.206 0.433 C2 JYN 1 JYN C4 C2 C 0 1 Y N N 20.116 11.804 12.944 1.713 0.081 0.385 C4 JYN 2 JYN C5 C3 C 0 1 Y N N 19.836 12.951 12.223 2.921 -0.392 -0.156 C5 JYN 3 JYN C6 C4 C 0 1 Y N N 20.896 13.709 11.748 3.957 0.532 -0.372 C6 JYN 4 JYN C8 C5 C 0 1 Y N N 17.968 12.042 12.799 1.592 -2.094 0.043 C8 JYN 5 JYN CAE C6 C 0 1 N N N 16.345 9.457 13.427 -2.879 -0.675 0.429 CAE JYN 6 JYN CAF C7 C 0 1 N N N 17.796 8.981 13.525 -1.447 -0.666 -0.111 CAF JYN 7 JYN CAG C8 C 0 1 N N N 15.449 8.346 12.882 -3.851 -0.317 -0.697 CAG JYN 8 JYN CAH C9 C 0 1 N N N 18.820 10.013 14.049 -0.475 -1.024 1.016 CAH JYN 9 JYN N1 N1 N 0 1 Y N N 22.146 13.290 11.997 3.742 1.808 -0.069 N1 JYN 10 JYN N3 N2 N 0 1 Y N N 21.388 11.435 13.146 1.592 1.375 0.661 N3 JYN 11 JYN N6 N3 N 0 1 N N N 20.682 14.828 11.060 5.171 0.124 -0.897 N6 JYN 12 JYN N7 N4 N 0 1 Y N N 18.513 13.075 12.156 2.780 -1.727 -0.340 N7 JYN 13 JYN N9 N5 N 0 1 Y N N 18.948 11.252 13.242 0.895 -1.015 0.499 N9 JYN 14 JYN NAA N6 N -1 1 N N N 13.454 10.104 10.562 -6.468 1.543 -0.267 NAA JYN 15 JYN NAI N7 N 0 1 N N N 14.077 8.852 12.759 -5.222 -0.326 -0.180 NAI JYN 16 JYN NAM N8 N 1 1 N N N 13.756 9.479 11.664 -5.845 0.609 -0.223 NAM JYN 17 JYN H1 H1 H 0 1 N N N 23.395 11.869 12.855 2.456 3.251 0.669 H1 JYN 18 JYN H2 H2 H 0 1 N N N 16.910 11.873 12.938 1.214 -3.105 0.006 H2 JYN 19 JYN H3 H3 H 0 1 N N N 16.294 10.325 12.753 -3.116 -1.667 0.813 H3 JYN 20 JYN H4 H4 H 0 1 N N N 15.992 9.748 14.427 -2.969 0.056 1.233 H4 JYN 21 JYN H5 H5 H 0 1 N N N 17.819 8.113 14.200 -1.358 -1.397 -0.914 H5 JYN 22 JYN H6 H6 H 0 1 N N N 18.116 8.672 12.519 -1.210 0.326 -0.494 H6 JYN 23 JYN H7 H7 H 0 1 N N N 15.465 7.489 13.571 -3.614 0.675 -1.080 H7 JYN 24 JYN H8 H8 H 0 1 N N N 15.815 8.029 11.894 -3.761 -1.048 -1.500 H8 JYN 25 JYN H9 H9 H 0 1 N N N 19.806 9.526 14.081 -0.565 -0.292 1.819 H9 JYN 26 JYN H10 H10 H 0 1 N N N 18.520 10.301 15.067 -0.713 -2.016 1.399 H10 JYN 27 JYN H11 H11 H 0 1 N N N 21.559 15.235 10.803 5.876 0.773 -1.049 H11 JYN 28 JYN H12 H12 H 0 1 N N N 20.158 14.617 10.235 5.316 -0.810 -1.115 H12 JYN 29 # # 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 JYN NAA NAM DOUB N N 1 JYN N6 C6 SING N N 2 JYN NAM NAI DOUB N N 3 JYN C6 N1 DOUB Y N 4 JYN C6 C5 SING Y N 5 JYN N1 C2 SING Y N 6 JYN N7 C5 SING Y N 7 JYN N7 C8 DOUB Y N 8 JYN C5 C4 DOUB Y N 9 JYN C2 N3 DOUB Y N 10 JYN NAI CAG SING N N 11 JYN C8 N9 SING Y N 12 JYN CAG CAE SING N N 13 JYN C4 N3 SING Y N 14 JYN C4 N9 SING Y N 15 JYN N9 CAH SING N N 16 JYN CAE CAF SING N N 17 JYN CAF CAH SING N N 18 JYN C2 H1 SING N N 19 JYN C8 H2 SING N N 20 JYN CAE H3 SING N N 21 JYN CAE H4 SING N N 22 JYN CAF H5 SING N N 23 JYN CAF H6 SING N N 24 JYN CAG H7 SING N N 25 JYN CAG H8 SING N N 26 JYN CAH H9 SING N N 27 JYN CAH H10 SING N N 28 JYN N6 H11 SING N N 29 JYN N6 H12 SING N N 30 # # 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 JYN InChI InChI 1.03 "InChI=1S/C9H12N8/c10-8-7-9(13-5-12-8)17(6-14-7)4-2-1-3-15-16-11/h5-6H,1-4H2,(H2,10,12,13)" JYN InChIKey InChI 1.03 HVEKFLZTZQALAB-UHFFFAOYSA-N JYN SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(CCCCN=[N+]=[N-])cnc12" JYN SMILES CACTVS 3.385 "Nc1ncnc2n(CCCCN=[N+]=[N-])cnc12" JYN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)CCCCN=[N+]=[N-])N" JYN SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)CCCCN=[N+]=[N-])N" # _pdbx_chem_comp_identifier.comp_id JYN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "9-(4-azidobutyl)purin-6-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JYN "Create component" 2019-04-11 RCSB JYN "Initial release" 2020-02-19 RCSB ##