data_A1A7Y
# 
_chem_comp.id                                    A1A7Y 
_chem_comp.name                                  9-cyclopentyl-9H-purin-6-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_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                     2024-09-17 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        203.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7Y 
_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        9DN3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1A7Y C1  C1  C 0 1 Y N N N N N 9.137  -10.765 -20.460 2.421  1.921  0.055  C1  A1A7Y 1  
A1A7Y C2  C2  C 0 1 Y N N N N N 8.499  -10.623 -18.373 0.655  0.451  0.009  C2  A1A7Y 2  
A1A7Y C3  C3  C 0 1 Y N N N N N 7.384  -9.883  -18.699 1.563  -0.622 -0.017 C3  A1A7Y 3  
A1A7Y C7  C4  C 0 1 N N N N N N 10.865 -11.164 -16.221 -2.690 0.205  1.243  C7  A1A7Y 4  
A1A7Y N2  N1  N 0 1 Y N N N N N 9.425  -11.099 -19.207 1.125  1.694  0.044  N2  A1A7Y 5  
A1A7Y C4  C5  C 0 1 Y N N N N N 7.182  -9.599  -20.056 2.937  -0.328 -0.015 C4  A1A7Y 6  
A1A7Y N1  N2  N 0 1 Y N N N N N 8.101  -10.064 -20.932 3.312  0.947  0.026  N1  A1A7Y 7  
A1A7Y C5  C6  C 0 1 Y N N N N N 7.324  -10.108 -16.580 -0.434 -1.465 -0.047 C5  A1A7Y 8  
A1A7Y C6  C7  C 0 1 N N N N N N 9.379  -11.455 -16.080 -1.871 0.609  0.005  C6  A1A7Y 9  
A1A7Y C10 C8  C 0 1 N N N N N N 9.366  -12.978 -16.132 -2.714 0.220  -1.227 C10 A1A7Y 10 
A1A7Y C8  C9  C 0 1 N N N N N N 11.393 -12.102 -15.148 -4.002 -0.415 0.721  C8  A1A7Y 11 
A1A7Y C9  C10 C 0 1 N N N N N N 10.600 -13.353 -15.317 -4.169 0.186  -0.696 C9  A1A7Y 12 
A1A7Y N3  N3  N 0 1 Y N N N N N 8.467  -10.772 -16.993 -0.596 -0.112 -0.010 N3  A1A7Y 13 
A1A7Y N4  N4  N 0 1 Y N N N N N 6.663  -9.569  -17.579 0.833  -1.762 -0.051 N4  A1A7Y 14 
A1A7Y N5  N5  N 0 1 N N N N N N 6.150  -8.896  -20.510 3.878  -1.342 -0.040 N5  A1A7Y 15 
A1A7Y H1  H1  H 0 1 N N N N N N 9.840  -11.109 -21.204 2.770  2.943  0.083  H1  A1A7Y 16 
A1A7Y H2  H2  H 0 1 N N N N N N 11.244 -11.425 -17.220 -2.139 -0.528 1.833  H2  A1A7Y 17 
A1A7Y H3  H3  H 0 1 N N N N N N 11.102 -10.112 -16.003 -2.908 1.084  1.850  H3  A1A7Y 18 
A1A7Y H4  H4  H 0 1 N N N N N N 7.010  -10.041 -15.549 -1.239 -2.185 -0.070 H4  A1A7Y 19 
A1A7Y H5  H5  H 0 1 N N N N N N 9.096  -11.171 -15.056 -1.692 1.684  0.010  H5  A1A7Y 20 
A1A7Y H6  H6  H 0 1 N N N N N N 8.451  -13.383 -15.675 -2.611 0.969  -2.012 H6  A1A7Y 21 
A1A7Y H7  H7  H 0 1 N N N N N N 9.450  -13.340 -17.167 -2.420 -0.763 -1.596 H7  A1A7Y 22 
A1A7Y H8  H8  H 0 1 N N N N N N 12.465 -12.299 -15.298 -3.916 -1.501 0.667  H8  A1A7Y 23 
A1A7Y H9  H9  H 0 1 N N N N N N 11.235 -11.675 -14.147 -4.839 -0.131 1.359  H9  A1A7Y 24 
A1A7Y H10 H10 H 0 1 N N N N N N 10.301 -13.749 -14.335 -4.583 1.193  -0.642 H10 A1A7Y 25 
A1A7Y H11 H11 H 0 1 N N N N N N 11.193 -14.109 -15.852 -4.792 -0.457 -1.318 H11 A1A7Y 26 
A1A7Y H12 H12 H 0 1 N N N N N N 6.215  -8.812  -21.504 3.592  -2.269 -0.059 H12 A1A7Y 27 
A1A7Y H13 H13 H 0 1 N N N N N N 5.298  -9.362  -20.270 4.824  -1.127 -0.038 H13 A1A7Y 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 
A1A7Y N1  C1  DOUB Y N 1  
A1A7Y N1  C4  SING Y N 2  
A1A7Y N5  C4  SING N N 3  
A1A7Y C1  N2  SING Y N 4  
A1A7Y C4  C3  DOUB Y N 5  
A1A7Y N2  C2  DOUB Y N 6  
A1A7Y C3  C2  SING Y N 7  
A1A7Y C3  N4  SING Y N 8  
A1A7Y C2  N3  SING Y N 9  
A1A7Y N4  C5  DOUB Y N 10 
A1A7Y N3  C5  SING Y N 11 
A1A7Y N3  C6  SING N N 12 
A1A7Y C7  C6  SING N N 13 
A1A7Y C7  C8  SING N N 14 
A1A7Y C10 C6  SING N N 15 
A1A7Y C10 C9  SING N N 16 
A1A7Y C9  C8  SING N N 17 
A1A7Y C1  H1  SING N N 18 
A1A7Y C7  H2  SING N N 19 
A1A7Y C7  H3  SING N N 20 
A1A7Y C5  H4  SING N N 21 
A1A7Y C6  H5  SING N N 22 
A1A7Y C10 H6  SING N N 23 
A1A7Y C10 H7  SING N N 24 
A1A7Y C8  H8  SING N N 25 
A1A7Y C8  H9  SING N N 26 
A1A7Y C9  H10 SING N N 27 
A1A7Y C9  H11 SING N N 28 
A1A7Y N5  H12 SING N N 29 
A1A7Y N5  H13 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 
A1A7Y SMILES           ACDLabs              14.52 Nc1ncnc2c1ncn2C1CCCC1                                                                    
A1A7Y InChI            InChI                1.06  "InChI=1S/C10H13N5/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7/h5-7H,1-4H2,(H2,11,12,13)" 
A1A7Y InChIKey         InChI                1.06  KTJWHJNBTXITCB-UHFFFAOYSA-N                                                              
A1A7Y SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)C3CCCC3"                                                                
A1A7Y SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)C3CCCC3"                                                                
A1A7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3CCCC3)N"                                                            
A1A7Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3CCCC3)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 
A1A7Y "SYSTEMATIC NAME" ACDLabs              14.52 9-cyclopentyl-9H-purin-6-amine 
A1A7Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 9-cyclopentylpurin-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 
A1A7Y "Create component" 2024-09-17 RCSB 
A1A7Y "Initial release"  2025-02-19 RCSB 
# 
