data_J7C # _chem_comp.id J7C _chem_comp.name "9-(6-carbamimidamido-5,6-dideoxy-beta-D-ribo-hexofuranosyl)-9H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-03 _chem_comp.pdbx_modified_date 2016-11-04 _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 322.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J7C _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 5fwa _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 J7C N1 N1 N 0 1 Y N N -27.452 9.958 -21.154 -5.439 -0.614 -0.456 N1 J7C 1 J7C C2 C2 C 0 1 Y N N -26.669 10.872 -20.572 -4.892 0.500 -0.905 C2 J7C 2 J7C N3 N3 N 0 1 Y N N -25.707 10.693 -19.663 -3.599 0.735 -0.826 N3 J7C 3 J7C C4 C4 C 0 1 Y N N -25.566 9.397 -19.358 -2.781 -0.158 -0.279 C4 J7C 4 J7C C5 C5 C 0 1 Y N N -26.294 8.343 -19.886 -3.314 -1.360 0.215 C5 J7C 5 J7C C6 C6 C 0 1 Y N N -27.290 8.656 -20.826 -4.700 -1.565 0.107 C6 J7C 6 J7C N6 N6 N 0 1 N N N -28.099 7.754 -21.390 -5.283 -2.730 0.576 N6 J7C 7 J7C N7 N7 N 0 1 Y N N -25.870 7.134 -19.344 -2.280 -2.081 0.712 N7 J7C 8 J7C C8 C8 C 0 1 Y N N -24.917 7.488 -18.513 -1.174 -1.414 0.558 C8 J7C 9 J7C N9 N9 N 0 1 Y N N -24.687 8.836 -18.467 -1.430 -0.221 -0.049 N9 J7C 10 J7C "C1'" "C1'" C 0 1 N N R -23.725 9.532 -17.616 -0.443 0.806 -0.393 "C1'" J7C 11 J7C "C2'" "C2'" C 0 1 N N R -23.923 9.292 -16.119 -0.359 1.878 0.724 "C2'" J7C 12 J7C "O2'" "O2'" O 0 1 N N N -24.845 10.209 -15.542 -1.341 2.896 0.527 "O2'" J7C 13 J7C "C3'" "C3'" C 0 1 N N S -22.493 9.505 -15.616 1.069 2.441 0.525 "C3'" J7C 14 J7C "O3'" "O3'" O 0 1 N N N -22.167 10.882 -15.485 1.028 3.649 -0.239 "O3'" J7C 15 J7C "C4'" "C4'" C 0 1 N N R -21.679 8.834 -16.715 1.807 1.335 -0.254 "C4'" J7C 16 J7C "O4'" "O4'" O 0 1 N N N -22.425 9.064 -17.931 0.887 0.244 -0.421 "O4'" J7C 17 J7C "C5'" "C5'" C 0 1 N N N -21.511 7.335 -16.575 3.029 0.868 0.539 "C5'" J7C 18 J7C "C6'" "C6'" C 0 1 N N N -20.248 6.789 -17.216 3.824 -0.139 -0.296 "C6'" J7C 19 J7C "N7'" "N7'" N 0 1 N N N -19.988 5.413 -16.812 4.994 -0.586 0.463 "N7'" J7C 20 J7C "C8'" "C8'" C 0 1 N N N -18.892 4.726 -17.099 5.863 -1.499 -0.087 "C8'" J7C 21 J7C "N9'" "N9'" N 0 1 N N N -17.944 5.281 -17.836 6.904 -1.897 0.588 "N9'" J7C 22 J7C N9+ N9+ N 0 1 N N N -18.729 3.507 -16.622 5.633 -1.991 -1.350 N9+ J7C 23 J7C H2 H2 H 0 1 N N N -26.837 11.894 -20.878 -5.529 1.247 -1.356 H2 J7C 24 J7C HN6 HN6 H 0 1 N N N -28.737 8.217 -22.005 -6.241 -2.859 0.496 HN6 J7C 25 J7C HN6A HN6A H 0 0 N N N -27.554 7.096 -21.909 -4.733 -3.416 0.985 HN6A J7C 26 J7C H8 H8 H 0 1 N N N -24.363 6.777 -17.918 -0.196 -1.756 0.866 H8 J7C 27 J7C "H1'" "H1'" H 0 1 N N N -23.789 10.614 -17.805 -0.688 1.267 -1.350 "H1'" J7C 28 J7C "H2'" "H2'" H 0 1 N N N -24.229 8.250 -15.944 -0.464 1.422 1.708 "H2'" J7C 29 J7C "HO2'" "HO2'" H 0 0 N N N -24.938 10.024 -14.615 -1.329 3.590 1.201 "HO2'" J7C 30 J7C "H3'" "H3'" H 0 1 N N N -22.350 8.969 -14.666 1.548 2.617 1.488 "H3'" J7C 31 J7C "HO3'" "HO3'" H 0 0 N N N -21.274 10.968 -15.172 0.525 4.361 0.178 "HO3'" J7C 32 J7C "H4'" "H4'" H 0 1 N N N -20.689 9.309 -16.776 2.119 1.713 -1.228 "H4'" J7C 33 J7C "H5'" "H5'" H 0 1 N N N -21.488 7.089 -15.503 3.661 1.725 0.772 "H5'" J7C 34 J7C "H5'A" "H5'A" H 0 0 N N N -22.376 6.845 -17.045 2.703 0.395 1.465 "H5'A" J7C 35 J7C "H6'" "H6'" H 0 1 N N N -20.360 6.824 -18.310 3.192 -0.996 -0.529 "H6'" J7C 36 J7C "H6'A" "H6'A" H 0 0 N N N -19.396 7.416 -16.914 4.150 0.334 -1.222 "H6'A" J7C 37 J7C "HN7'" "HN7'" H 0 0 N N N -20.693 4.950 -16.275 5.156 -0.239 1.354 "HN7'" J7C 38 J7C "HN9'" "HN9'" H 0 0 N N N -17.159 4.673 -17.956 7.517 -2.540 0.200 "HN9'" J7C 39 J7C HN9+ HN9+ H 0 0 N N N -17.888 3.002 -16.817 4.858 -1.695 -1.852 HN9+ J7C 40 J7C HN9A HN9A H 0 0 N N N -19.446 3.088 -16.065 6.246 -2.635 -1.738 HN9A J7C 41 # 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 J7C N1 C6 DOUB Y N 1 J7C N1 C2 SING Y N 2 J7C C2 N3 DOUB Y N 3 J7C C2 H2 SING N N 4 J7C N3 C4 SING Y N 5 J7C C5 C4 DOUB Y N 6 J7C C4 N9 SING Y N 7 J7C C6 C5 SING Y N 8 J7C C5 N7 SING Y N 9 J7C N6 C6 SING N N 10 J7C N6 HN6 SING N N 11 J7C N6 HN6A SING N N 12 J7C N7 C8 DOUB Y N 13 J7C C8 N9 SING Y N 14 J7C C8 H8 SING N N 15 J7C N9 "C1'" SING N N 16 J7C "O4'" "C1'" SING N N 17 J7C "C1'" "C2'" SING N N 18 J7C "C1'" "H1'" SING N N 19 J7C "C2'" "C3'" SING N N 20 J7C "C2'" "O2'" SING N N 21 J7C "C2'" "H2'" SING N N 22 J7C "O2'" "HO2'" SING N N 23 J7C "C4'" "C3'" SING N N 24 J7C "C3'" "O3'" SING N N 25 J7C "C3'" "H3'" SING N N 26 J7C "O3'" "HO3'" SING N N 27 J7C "O4'" "C4'" SING N N 28 J7C "C4'" "C5'" SING N N 29 J7C "C4'" "H4'" SING N N 30 J7C "C6'" "C5'" SING N N 31 J7C "C5'" "H5'" SING N N 32 J7C "C5'" "H5'A" SING N N 33 J7C "C6'" "N7'" SING N N 34 J7C "C6'" "H6'" SING N N 35 J7C "C6'" "H6'A" SING N N 36 J7C "C8'" "N7'" SING N N 37 J7C "N7'" "HN7'" SING N N 38 J7C "N9'" "C8'" DOUB N N 39 J7C "C8'" N9+ SING N N 40 J7C "N9'" "HN9'" SING N N 41 J7C N9+ HN9+ SING N N 42 J7C N9+ HN9A SING N N 43 # 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 J7C SMILES ACDLabs 12.01 "n1c(c2c(nc1)n(cn2)C3C(C(O)C(CCN/C(N)=N)O3)O)N" J7C InChI InChI 1.03 "InChI=1S/C12H18N8O3/c13-9-6-10(18-3-17-9)20(4-19-6)11-8(22)7(21)5(23-11)1-2-16-12(14)15/h3-5,7-8,11,21-22H,1-2H2,(H2,13,17,18)(H4,14,15,16)/t5-,7-,8-,11-/m1/s1" J7C InChIKey InChI 1.03 OIGRVZYOOMUALG-IOSLPCCCSA-N J7C SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" J7C SMILES CACTVS 3.385 "NC(=N)NCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" J7C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/NCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" J7C SMILES "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCNC(=N)N)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 J7C "SYSTEMATIC NAME" ACDLabs 12.01 "9-(6-carbamimidamido-5,6-dideoxy-beta-D-ribo-hexofuranosyl)-9H-purin-6-amine" J7C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J7C "Create component" 2016-03-03 EBI J7C "Initial release" 2016-11-09 RCSB #