data_L21
# 
_chem_comp.id                                    L21 
_chem_comp.name                                  "3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C10 H13 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-19 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        203.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L21 
_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        2W6Z 
_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 
L21 C14  C14  C 0 1 N N N 1.326 -20.430 21.561 -4.057 0.704  -0.854 C14  L21 1  
L21 C13  C13  C 0 1 N N N 1.600 -20.669 23.018 -3.498 -0.064 0.316  C13  L21 2  
L21 C15  C15  C 0 1 N N N 2.260 -21.784 23.384 -2.310 -0.610 0.234  C15  L21 3  
L21 C12  C12  C 0 1 N N N 1.119 -19.625 23.982 -4.305 -0.203 1.581  C12  L21 4  
L21 N10  N10  N 0 1 N N N 2.158 -27.797 24.654 3.431  1.799  0.598  N10  L21 5  
L21 C6   C6   C 0 1 Y N N 2.283 -26.459 24.693 2.244  1.227  0.212  C6   L21 6  
L21 C5   C5   C 0 1 Y N N 3.465 -25.820 24.080 2.127  -0.170 0.111  C5   L21 7  
L21 N9   N9   N 0 1 Y N N 4.584 -26.189 23.425 2.950  -1.213 0.311  N9   L21 8  
L21 C4   C4   C 0 1 Y N N 3.508 -24.371 24.181 0.886  -0.712 -0.290 C4   L21 9  
L21 N7   N7   N 0 1 Y N N 4.636 -23.956 23.586 1.037  -2.028 -0.306 N7   L21 10 
L21 C8   C8   C 0 1 Y N N 5.285 -25.063 23.132 2.281  -2.318 0.058  C8   L21 11 
L21 C80  C80  C 0 1 N N N 2.624 -22.202 24.807 -1.452 -0.368 -0.981 C80  L21 12 
L21 N3   N3   N 0 1 Y N N 2.544 -23.663 24.789 -0.148 0.153  -0.563 N3   L21 13 
L21 C2   C2   C 0 1 Y N N 1.480 -24.307 25.316 0.041  1.478  -0.444 C2   L21 14 
L21 N1   N1   N 0 1 Y N N 1.351 -25.653 25.279 1.184  1.990  -0.068 N1   L21 15 
L21 H141 H141 H 0 0 N N N 0.240 -20.372 21.396 -4.046 0.072  -1.742 H141 L21 16 
L21 H142 H142 H 0 0 N N N 1.795 -19.485 21.250 -5.081 1.005  -0.635 H142 L21 17 
L21 H143 H143 H 0 0 N N N 1.742 -21.259 20.969 -3.448 1.591  -1.031 H143 L21 18 
L21 H15  H15  H 0 1 N N N 2.563 -22.451 22.590 -1.946 -1.234 1.037  H15  L21 19 
L21 H121 H121 H 0 0 N N N 1.001 -20.073 24.980 -4.922 -1.099 1.522  H121 L21 20 
L21 H122 H122 H 0 0 N N N 1.852 -18.807 24.032 -3.632 -0.281 2.435  H122 L21 21 
L21 H123 H123 H 0 0 N N N 0.151 -19.230 23.641 -4.945 0.672  1.702  H123 L21 22 
L21 H801 H801 H 0 0 N N N 3.635 -21.862 25.075 -1.313 -1.306 -1.520 H801 L21 23 
L21 H802 H802 H 0 0 N N N 1.954 -21.757 25.557 -1.941 0.356  -1.633 H802 L21 24 
L21 H101 H101 H 0 0 N N N 2.127 -28.102 23.702 4.195  1.238  0.803  H101 L21 25 
L21 H102 H102 H 0 0 N N N 2.940 -28.218 25.113 3.505  2.763  0.665  H102 L21 26 
L21 H8   H8   H 0 1 N N N 6.230 -25.048 22.609 2.686  -3.316 0.134  H8   L21 27 
L21 H2   H2   H 0 1 N N N 0.701 -23.724 25.786 -0.781 2.143  -0.662 H2   L21 28 
# 
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 
L21 C14 C13  SING N N 1  
L21 C13 C15  DOUB N N 2  
L21 C13 C12  SING N N 3  
L21 C15 C80  SING N N 4  
L21 N10 C6   SING N N 5  
L21 C6  C5   DOUB Y N 6  
L21 C6  N1   SING Y N 7  
L21 C5  N9   SING Y N 8  
L21 C5  C4   SING Y N 9  
L21 N9  C8   DOUB Y N 10 
L21 C4  N7   DOUB Y N 11 
L21 C4  N3   SING Y N 12 
L21 N7  C8   SING Y N 13 
L21 C80 N3   SING N N 14 
L21 N3  C2   SING Y N 15 
L21 C2  N1   DOUB Y N 16 
L21 C14 H141 SING N N 17 
L21 C14 H142 SING N N 18 
L21 C14 H143 SING N N 19 
L21 C15 H15  SING N N 20 
L21 C12 H121 SING N N 21 
L21 C12 H122 SING N N 22 
L21 C12 H123 SING N N 23 
L21 C80 H801 SING N N 24 
L21 C80 H802 SING N N 25 
L21 N10 H101 SING N N 26 
L21 N10 H102 SING N N 27 
L21 C8  H8   SING N N 28 
L21 C2  H2   SING N N 29 
# 
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 
L21 SMILES           ACDLabs              10.04 "N=1C2=C(N=CN(C2=NC=1)C\C=C(/C)C)N"                                                
L21 SMILES_CANONICAL CACTVS               3.352 "CC(C)=CCn1cnc(N)c2ncnc12"                                                         
L21 SMILES           CACTVS               3.352 "CC(C)=CCn1cnc(N)c2ncnc12"                                                         
L21 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=CCn1cnc(c-2ncnc12)N)C"                                                        
L21 SMILES           "OpenEye OEToolkits" 1.6.1 "CC(=CCn1cnc(c-2ncnc12)N)C"                                                        
L21 InChI            InChI                1.03  "InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3" 
L21 InChIKey         InChI                1.03  BEPGTHDUUROBHM-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 
L21 "SYSTEMATIC NAME" ACDLabs              10.04 "3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine" 
L21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-(3-methylbut-2-enyl)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 
L21 "Create component"     2008-12-19 EBI  
L21 "Modify aromatic_flag" 2011-06-04 RCSB 
L21 "Modify descriptor"    2011-06-04 RCSB 
# 
