data_A1AJP
# 
_chem_comp.id                                    A1AJP 
_chem_comp.name                                  "4-(aminomethyl)-N,N-dimethylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H13 N3" 
_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                        151.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJP 
_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        7H1R 
_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 
A1AJP N1  N1  N 0 1 N N N N N N -3.266  5.639 -17.463 3.326  -1.088 0.746  N1  A1AJP 1  
A1AJP C4  C1  C 0 1 Y N N N N N -5.701  5.821 -17.754 1.468  0.080  -0.297 C4  A1AJP 2  
A1AJP C5  C2  C 0 1 N N N N N N -4.543  5.845 -16.781 2.753  -0.668 -0.540 C5  A1AJP 3  
A1AJP C6  C3  C 0 1 Y N N N N N -5.512  6.031 -19.112 1.470  1.457  -0.118 C6  A1AJP 4  
A1AJP C7  C4  C 0 1 Y N N N N N -6.604  6.011 -19.958 0.275  2.112  0.102  C7  A1AJP 5  
A1AJP C3  C5  C 0 1 Y N N N N N -6.997  5.590 -17.302 0.258  -0.589 -0.252 C3  A1AJP 6  
A1AJP N2  N2  N 0 1 Y N N N N N -7.862  5.785 -19.547 -0.864 1.447  0.145  N2  A1AJP 7  
A1AJP C2  C6  C 0 1 Y N N N N N -8.047  5.572 -18.233 -0.908 0.135  -0.026 C2  A1AJP 8  
A1AJP N   N3  N 0 1 N N N N N N -9.321  5.303 -17.814 -2.130 -0.525 0.022  N   A1AJP 9  
A1AJP C1  C7  C 0 1 N N N N N N -10.390 4.976 -18.748 -2.177 -1.987 -0.057 C1  A1AJP 10 
A1AJP C   C8  C 0 1 N N N N N N -9.674  5.304 -16.401 -3.372 0.242  0.150  C   A1AJP 11 
A1AJP H9  H1  H 0 1 N N N N N N -2.523  5.660 -16.794 2.666  -1.638 1.273  H9  A1AJP 12 
A1AJP H13 H2  H 0 1 N N N N N N -3.274  4.752 -17.924 4.190  -1.591 0.609  H13 A1AJP 13 
A1AJP H7  H4  H 0 1 N N N N N N -4.523  6.820 -16.273 3.459  -0.018 -1.057 H7  A1AJP 14 
A1AJP H8  H5  H 0 1 N N N N N N -4.684  5.047 -16.038 2.553  -1.546 -1.153 H8  A1AJP 15 
A1AJP H11 H6  H 0 1 N N N N N N -4.521  6.208 -19.504 2.397  2.010  -0.151 H11 A1AJP 16 
A1AJP H12 H7  H 0 1 N N N N N N -6.436  6.187 -21.010 0.273  3.183  0.242  H12 A1AJP 17 
A1AJP H6  H8  H 0 1 N N N N N N -7.191  5.427 -16.252 0.220  -1.660 -0.391 H6  A1AJP 18 
A1AJP H3  H9  H 0 1 N N N N N N -10.002 5.008 -19.777 -2.118 -2.407 0.947  H3  A1AJP 19 
A1AJP H4  H10 H 0 1 N N N N N N -10.770 3.967 -18.531 -3.111 -2.296 -0.526 H4  A1AJP 20 
A1AJP H5  H11 H 0 1 N N N N N N -11.206 5.706 -18.641 -1.336 -2.346 -0.650 H5  A1AJP 21 
A1AJP H2  H12 H 0 1 N N N N N N -8.789  5.564 -15.802 -3.139 1.306  0.193  H2  A1AJP 22 
A1AJP H1  H13 H 0 1 N N N N N N -10.468 6.044 -16.222 -4.011 0.044  -0.711 H1  A1AJP 23 
A1AJP H   H14 H 0 1 N N N N N N -10.032 4.305 -16.112 -3.889 -0.055 1.062  H   A1AJP 24 
# 
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 
A1AJP C  N   SING N N 1  
A1AJP C1 N   SING N N 2  
A1AJP N  C2  SING N N 3  
A1AJP C2 C3  SING Y N 4  
A1AJP C3 C4  DOUB Y N 5  
A1AJP C4 C5  SING N N 6  
A1AJP C5 N1  SING N N 7  
A1AJP C6 C4  SING Y N 8  
A1AJP C7 C6  DOUB Y N 9  
A1AJP N2 C7  SING Y N 10 
A1AJP C2 N2  DOUB Y N 11 
A1AJP N1 H9  SING N N 12 
A1AJP N1 H13 SING N N 13 
A1AJP C5 H7  SING N N 14 
A1AJP C5 H8  SING N N 15 
A1AJP C6 H11 SING N N 16 
A1AJP C7 H12 SING N N 17 
A1AJP C3 H6  SING N N 18 
A1AJP C1 H3  SING N N 19 
A1AJP C1 H4  SING N N 20 
A1AJP C1 H5  SING N N 21 
A1AJP C  H2  SING N N 22 
A1AJP C  H1  SING N N 23 
A1AJP C  H   SING N N 24 
# 
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 
A1AJP SMILES           ACDLabs              12.01 "CN(C)c1cc(CN)ccn1"                                             
A1AJP InChI            InChI                1.06  "InChI=1S/C8H13N3/c1-11(2)8-5-7(6-9)3-4-10-8/h3-5H,6,9H2,1-2H3" 
A1AJP InChIKey         InChI                1.06  FVBLFJODKIHJMW-UHFFFAOYSA-N                                     
A1AJP SMILES_CANONICAL CACTVS               3.385 "CN(C)c1cc(CN)ccn1"                                             
A1AJP SMILES           CACTVS               3.385 "CN(C)c1cc(CN)ccn1"                                             
A1AJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1cc(ccn1)CN"                                             
A1AJP SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1cc(ccn1)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 
A1AJP "SYSTEMATIC NAME" ACDLabs              12.01 "4-(aminomethyl)-N,N-dimethylpyridin-2-amine"        
A1AJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(aminomethyl)-~{N},~{N}-dimethyl-pyridin-2-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 
A1AJP "Create component" 2024-04-03 RCSB 
A1AJP "Initial release"  2024-05-08 RCSB 
# 
