data_A1AJN
# 
_chem_comp.id                                    A1AJN 
_chem_comp.name                                  "1-[1-(pyridin-2-yl)cyclopentyl]methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        176.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJN 
_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        7H1M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJN N1  N1  N 0 1 Y N N N N N -8.499  5.444 -19.122 -1.214 -1.085 -0.668 N1  A1AJN 1  
A1AJN C4  C1  C 0 1 Y N N N N N -10.320 4.679 -17.763 -3.289 -0.481 0.251  C4  A1AJN 2  
A1AJN C5  C2  C 0 1 Y N N N N N -9.599  4.969 -16.627 -2.695 0.586  0.908  C5  A1AJN 3  
A1AJN C6  C3  C 0 1 Y N N N N N -8.328  5.503 -16.737 -1.333 0.785  0.747  C6  A1AJN 4  
A1AJN C7  C4  C 0 1 N N N N N N -6.174  7.488 -17.206 1.541  0.345  1.130  C7  A1AJN 5  
A1AJN C8  C5  C 0 1 N N N N N N -5.222  6.971 -16.131 2.904  -0.381 1.002  C8  A1AJN 6  
A1AJN C10 C6  C 0 1 N N N N N N -5.303  5.283 -17.776 1.503  -1.137 -0.847 C10 A1AJN 7  
A1AJN N   N2  N 0 1 N N N N N N -6.084  5.755 -20.592 0.506  2.527  -0.557 N   A1AJN 8  
A1AJN C   C7  C 0 1 N N N N N N -6.129  6.827 -19.599 1.119  1.329  -1.148 C   A1AJN 9  
A1AJN C1  C8  C 0 1 N N N N N N -6.401  6.299 -18.171 0.865  0.125  -0.239 C1  A1AJN 10 
A1AJN C9  C9  C 0 1 N N N N N N -4.381  6.010 -16.809 2.543  -1.640 0.175  C9  A1AJN 11 
A1AJN C2  C10 C 0 1 Y N N N N N -7.808  5.729 -18.006 -0.616 -0.081 -0.058 C2  A1AJN 12 
A1AJN C3  C11 C 0 1 Y N N N N N -9.735  4.933 -18.983 -2.508 -1.305 -0.537 C3  A1AJN 13 
A1AJN H5  H1  H 0 1 N N N N N N -11.315 4.264 -17.699 -4.348 -0.665 0.353  H5  A1AJN 14 
A1AJN H6  H2  H 0 1 N N N N N N -10.025 4.780 -15.653 -3.281 1.247  1.531  H6  A1AJN 15 
A1AJN H7  H3  H 0 1 N N N N N N -7.751  5.740 -15.855 -0.837 1.606  1.244  H7  A1AJN 16 
A1AJN H8  H4  H 0 1 N N N N N N -5.723  8.336 -17.742 0.945  -0.101 1.926  H8  A1AJN 17 
A1AJN H9  H5  H 0 1 N N N N N N -7.127  7.803 -16.755 1.692  1.408  1.317  H9  A1AJN 18 
A1AJN H10 H6  H 0 1 N N N N N N -4.617  7.794 -15.722 3.623  0.239  0.468  H10 A1AJN 19 
A1AJN H11 H7  H 0 1 N N N N N N -5.783  6.488 -15.317 3.286  -0.660 1.983  H11 A1AJN 20 
A1AJN H14 H8  H 0 1 N N N N N N -4.744  4.960 -18.667 0.740  -1.899 -1.009 H14 A1AJN 21 
A1AJN H15 H9  H 0 1 N N N N N N -5.753  4.406 -17.288 1.992  -0.892 -1.789 H15 A1AJN 22 
A1AJN H16 H10 H 0 1 N N N N N N -5.906  6.144 -21.496 0.660  3.336  -1.139 H16 A1AJN 23 
A1AJN H1  H11 H 0 1 N N N N N N -5.354  5.113 -20.356 -0.479 2.383  -0.389 H1  A1AJN 24 
A1AJN H3  H13 H 0 1 N N N N N N -5.163  7.353 -19.603 0.681  1.143  -2.129 H3  A1AJN 25 
A1AJN H2  H14 H 0 1 N N N N N N -6.930  7.529 -19.874 2.193  1.485  -1.254 H2  A1AJN 26 
A1AJN H12 H15 H 0 1 N N N N N N -3.575  6.521 -17.356 3.425  -2.025 -0.338 H12 A1AJN 27 
A1AJN H13 H16 H 0 1 N N N N N N -3.944  5.303 -16.088 2.109  -2.407 0.816  H13 A1AJN 28 
A1AJN H4  H17 H 0 1 N N N N N N -10.299 4.710 -19.877 -2.963 -2.138 -1.053 H4  A1AJN 29 
# 
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 
A1AJN C   N   SING N N 1  
A1AJN C1  C   SING N N 2  
A1AJN C2  C1  SING N N 3  
A1AJN C2  N1  DOUB Y N 4  
A1AJN N1  C3  SING Y N 5  
A1AJN C3  C4  DOUB Y N 6  
A1AJN C4  C5  SING Y N 7  
A1AJN C5  C6  DOUB Y N 8  
A1AJN C6  C2  SING Y N 9  
A1AJN C1  C7  SING N N 10 
A1AJN C7  C8  SING N N 11 
A1AJN C8  C9  SING N N 12 
A1AJN C9  C10 SING N N 13 
A1AJN C10 C1  SING N N 14 
A1AJN C4  H5  SING N N 15 
A1AJN C5  H6  SING N N 16 
A1AJN C6  H7  SING N N 17 
A1AJN C7  H8  SING N N 18 
A1AJN C7  H9  SING N N 19 
A1AJN C8  H10 SING N N 20 
A1AJN C8  H11 SING N N 21 
A1AJN C10 H14 SING N N 22 
A1AJN C10 H15 SING N N 23 
A1AJN N   H16 SING N N 24 
A1AJN N   H1  SING N N 25 
A1AJN C   H3  SING N N 26 
A1AJN C   H2  SING N N 27 
A1AJN C9  H12 SING N N 28 
A1AJN C9  H13 SING N N 29 
A1AJN C3  H4  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 
A1AJN SMILES           ACDLabs              12.01 "NCC1(CCCC1)c1ccccn1"                                                             
A1AJN InChI            InChI                1.06  "InChI=1S/C11H16N2/c12-9-11(6-2-3-7-11)10-5-1-4-8-13-10/h1,4-5,8H,2-3,6-7,9,12H2" 
A1AJN InChIKey         InChI                1.06  DQSRGJUPRBBWIV-UHFFFAOYSA-N                                                       
A1AJN SMILES_CANONICAL CACTVS               3.385 "NCC1(CCCC1)c2ccccn2"                                                             
A1AJN SMILES           CACTVS               3.385 "NCC1(CCCC1)c2ccccn2"                                                             
A1AJN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C2(CCCC2)CN"                                                           
A1AJN SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C2(CCCC2)CN"                                                           
# 
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 
A1AJN "SYSTEMATIC NAME" ACDLabs              12.01 "1-[1-(pyridin-2-yl)cyclopentyl]methanamine" 
A1AJN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1-pyridin-2-ylcyclopentyl)methanamine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJN "Create component" 2024-04-03 RCSB 
A1AJN "Initial release"  2024-05-08 RCSB 
# 
