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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h11-12H 
H35 InChIKey         InChI                1.02b QANMHLXAZMSUEX-WYCIUFAECS                                                                                  
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                                                                              
# 
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 
# 
