data_APY
# 
_chem_comp.id                                    APY 
_chem_comp.name                                  2-AMINOMETHYL-PYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        108.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     APY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HIV 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
APY N   N   N 0 1 N N N Y Y N 6.871 -7.136  17.332 0.507  0.031  2.707  N   APY 1  
APY CM  CM  C 0 1 N N N N N N 6.587 -8.286  18.106 -0.705 0.015  1.879  CM  APY 2  
APY C2  C2  C 0 1 Y N N N N N 5.126 -8.557  18.179 -0.318 0.007  0.422  C2  APY 3  
APY C3  C3  C 0 1 Y N N N N N 4.413 -7.811  19.117 -1.304 -0.007 -0.546 C3  APY 4  
APY C4  C4  C 0 1 Y N N N N N 3.045 -7.980  19.287 -0.938 -0.013 -1.882 C4  APY 5  
APY C5  C5  C 0 1 Y N N N N N 2.423 -8.911  18.456 0.412  -0.004 -2.197 C5  APY 6  
APY C6  C6  C 0 1 Y N N N N N 3.164 -9.631  17.518 1.341  0.010  -1.174 C6  APY 7  
APY N1  N1  N 0 1 Y N N N N N 4.497 -9.459  17.386 0.956  0.021  0.086  N1  APY 8  
APY HN1 1HN H 0 1 N N N Y Y N 7.872 -6.950  17.281 0.974  -0.850 2.555  HN1 APY 9  
APY HN2 2HN H 0 1 N Y N Y Y N 6.359 -6.322  17.674 0.202  0.036  3.669  HN2 APY 10 
APY HM1 1HM H 0 1 N N N N N N 7.146 -9.175  17.731 -1.287 -0.877 2.105  HM1 APY 11 
APY HM2 2HM H 0 1 N N N N N N 7.037 -8.211  19.123 -1.302 0.902  2.091  HM2 APY 12 
APY H3  H3  H 0 1 N N N N N N 4.943 -7.070  19.738 -2.347 -0.014 -0.264 H3  APY 13 
APY H4  H4  H 0 1 N N N N N N 2.482 -7.405  20.041 -1.687 -0.025 -2.661 H4  APY 14 
APY H5  H5  H 0 1 N N N N N N 1.336 -9.079  18.541 0.733  -0.009 -3.228 H5  APY 15 
APY H6  H6  H 0 1 N N N N N N 2.676 -10.365 16.854 2.395  0.017  -1.411 H6  APY 16 
# 
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 
APY N  CM  SING N N 1  
APY N  HN1 SING N N 2  
APY N  HN2 SING N N 3  
APY CM C2  SING N N 4  
APY CM HM1 SING N N 5  
APY CM HM2 SING N N 6  
APY C2 C3  SING Y N 7  
APY C2 N1  DOUB Y N 8  
APY C3 C4  DOUB Y N 9  
APY C3 H3  SING N N 10 
APY C4 C5  SING Y N 11 
APY C4 H4  SING N N 12 
APY C5 C6  DOUB Y N 13 
APY C5 H5  SING N N 14 
APY C6 N1  SING Y N 15 
APY C6 H6  SING N N 16 
# 
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 
APY SMILES           ACDLabs              10.04 n1ccccc1CN                                     
APY SMILES_CANONICAL CACTVS               3.341 NCc1ccccn1                                     
APY SMILES           CACTVS               3.341 NCc1ccccn1                                     
APY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)CN"                                 
APY SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)CN"                                 
APY InChI            InChI                1.03  InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2 
APY InChIKey         InChI                1.03  WOXFMYVTSLAQMO-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 
APY "SYSTEMATIC NAME" ACDLabs              10.04 1-pyridin-2-ylmethanamine 
APY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyridin-2-ylmethanamine   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
APY "Create component"  1999-07-08 EBI  
APY "Modify descriptor" 2011-06-04 RCSB 
APY "Modify backbone"   2023-11-03 PDBE 
#