data_H35 # _chem_comp.id H35 _chem_comp.name "N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 215.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H35 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _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 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 H35 CAM CAM C 0 1 N N N 39.800 25.994 28.723 5.700 5.194 2.252 CAM H35 1 H35 CAO CAO C 0 1 N N N 40.600 27.069 28.641 6.929 5.226 1.551 CAO H35 2 H35 CAN CAN C 0 1 N N N 41.460 26.903 27.623 6.691 4.629 0.335 CAN H35 3 H35 OAL OAL O 0 1 N N N 41.199 25.678 27.069 5.394 4.233 0.244 OAL H35 4 H35 CAK CAK C 0 1 N N N 40.155 25.138 27.753 4.829 4.588 1.412 CAK H35 5 H35 CAP CAP C 0 1 N N N 39.595 23.764 27.375 3.373 4.246 1.544 CAP H35 6 H35 N6 N6 N 0 1 N N N 39.125 23.869 25.949 3.139 2.837 1.418 N6 H35 7 H35 C6 C6 C 0 1 N N N 38.751 22.821 25.234 1.857 2.266 1.463 C6 H35 8 H35 N1 N1 N 0 1 N N N 38.514 21.652 25.819 0.759 3.038 1.628 N1 H35 9 H35 C2 C2 C 0 1 N N N 38.152 20.579 25.104 -0.443 2.415 1.657 C2 H35 10 H35 N3 N3 N 0 1 N N N 38.000 20.609 23.767 -0.717 1.098 1.543 N3 H35 11 H35 C4 C4 C 0 1 N N N 38.204 21.763 23.120 0.401 0.350 1.379 C4 H35 12 H35 C5 C5 C 0 1 N N N 38.586 22.896 23.836 1.674 0.903 1.338 C5 H35 13 H35 N7 N7 N 0 1 N N N 38.719 23.875 22.946 2.509 -0.164 1.163 N7 H35 14 H35 C8 C8 C 0 1 N N N 38.457 23.394 21.725 1.729 -1.289 1.108 C8 H35 15 H35 N9 N9 N 0 1 N N N 38.132 22.100 21.824 0.449 -1.013 1.236 N9 H35 16 H35 HAM HAM H 0 1 N N N 39.009 25.845 29.443 5.500 5.572 3.245 HAM H35 17 H35 HAO HAO H 0 1 N N N 40.559 27.931 29.291 7.871 5.632 1.890 HAO H35 18 H35 HAN HAN H 0 1 N N N 42.216 27.604 27.301 7.305 4.421 -0.529 HAN H35 19 H35 HAP1 1HAP H 0 0 N N N 40.374 22.993 27.467 2.989 4.566 2.519 HAP1 H35 20 H35 HAP2 2HAP H 0 0 N N N 38.770 23.476 28.043 2.779 4.754 0.777 HAP2 H35 21 H35 H6 H6 H 0 1 N N N 38.322 24.464 25.981 3.917 2.214 1.289 H6 H35 22 H35 H2 H2 H 0 1 N N N 37.974 19.649 25.623 -1.302 3.063 1.789 H2 H35 23 H35 H7 H7 H 0 1 N N N 38.974 24.819 23.155 3.517 -0.132 1.089 H7 H35 24 H35 H8 H8 H 0 1 N N N 38.501 23.960 20.806 2.157 -2.273 0.974 H8 H35 25 # 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 H35 CAM CAO SING N N 1 H35 CAO CAN DOUB N N 2 H35 CAN OAL SING N N 3 H35 CAM CAK DOUB N N 4 H35 OAL CAK SING N N 5 H35 CAK CAP SING N N 6 H35 CAP N6 SING N N 7 H35 N6 C6 SING N N 8 H35 C6 N1 SING N N 9 H35 N1 C2 DOUB N N 10 H35 C2 N3 SING N N 11 H35 N3 C4 DOUB N N 12 H35 C6 C5 DOUB N N 13 H35 C4 C5 SING N N 14 H35 C5 N7 SING N N 15 H35 N7 C8 SING N N 16 H35 C4 N9 SING N N 17 H35 C8 N9 DOUB N N 18 H35 CAM HAM SING N N 19 H35 CAO HAO SING N N 20 H35 CAN HAN SING N N 21 H35 CAP HAP1 SING N N 22 H35 CAP HAP2 SING N N 23 H35 N6 H6 SING N N 24 H35 C2 H2 SING N N 25 H35 N7 H7 SING N N 26 H35 C8 H8 SING N N 27 # 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 H35 SMILES ACDLabs 10.04 "n2c(NCc1occc1)c3ncnc3nc2" H35 SMILES_CANONICAL CACTVS 3.341 "C(Nc1ncnc2nc[nH]c12)c3occc3" H35 SMILES CACTVS 3.341 "C(Nc1ncnc2nc[nH]c12)c3occc3" H35 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(oc1)CNc2c3c(nc[nH]3)ncn2" H35 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(oc1)CNc2c3c(nc[nH]3)ncn2" H35 InChI InChI 1.03 "InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)" H35 InChIKey InChI 1.03 QANMHLXAZMSUEX-UHFFFAOYSA-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 H35 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(furan-2-ylmethyl)-7H-purin-6-amine" H35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(furan-2-ylmethyl)-7H-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 H35 "Create component" 2007-04-02 EBI H35 "Modify descriptor" 2011-06-04 RCSB #