data_A1A3W
# 
_chem_comp.id                                    A1A3W 
_chem_comp.name                                  "(1R)-N-methyl-1-(pyridin-4-yl)propan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        150.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3W 
_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        7HH9 
_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 
A1A3W N1  N1  N 0 1 Y N N N N N 18.016 -39.146 21.248 -3.069 -0.144 0.151  N1  A1A3W 1  
A1A3W C4  C1  C 0 1 Y N N N N N 17.585 -37.993 18.744 -0.352 -0.104 -0.142 C4  A1A3W 2  
A1A3W C5  C2  C 0 1 Y N N N N N 17.160 -37.370 19.903 -1.180 -0.338 -1.230 C5  A1A3W 3  
A1A3W C6  C3  C 0 1 Y N N N N N 17.393 -37.975 21.117 -2.549 -0.350 -1.043 C6  A1A3W 4  
A1A3W C7  C4  C 0 1 Y N N N N N 18.460 -39.722 20.131 -2.312 0.082  1.207  C7  A1A3W 5  
A1A3W C8  C5  C 0 1 Y N N N N N 18.267 -39.193 18.870 -0.935 0.109  1.097  C8  A1A3W 6  
A1A3W C3  C6  C 0 1 N N N N N N 15.596 -39.292 17.023 1.619  2.287  -0.448 C3  A1A3W 7  
A1A3W N   N2  N 0 1 N N N N N N 15.866 -37.846 16.968 1.697  1.086  0.394  N   A1A3W 8  
A1A3W C2  C7  C 0 1 N N S N N N 17.233 -37.449 17.369 1.146  -0.083 -0.304 C2  A1A3W 9  
A1A3W C1  C8  C 0 1 N N N N N N 17.425 -35.937 17.232 1.742  -1.360 0.291  C1  A1A3W 10 
A1A3W C   C9  C 0 1 N N N N N N 16.210 -35.140 17.671 3.246  -1.397 0.017  C   A1A3W 11 
A1A3W H10 H1  H 0 1 N N N N N N 16.651 -36.419 19.856 -0.761 -0.508 -2.210 H10 A1A3W 12 
A1A3W H11 H2  H 0 1 N N N N N N 17.053 -37.474 22.011 -3.201 -0.532 -1.884 H11 A1A3W 13 
A1A3W H12 H3  H 0 1 N N N N N N 19.000 -40.653 20.217 -2.774 0.248  2.170  H12 A1A3W 14 
A1A3W H13 H4  H 0 1 N N N N N N 18.641 -39.706 17.996 -0.320 0.294  1.966  H13 A1A3W 15 
A1A3W H7  H5  H 0 1 N N N N N N 14.560 -39.484 16.708 0.573  2.539  -0.626 H7  A1A3W 16 
A1A3W H9  H6  H 0 1 N N N N N N 16.287 -39.820 16.350 2.112  3.118  0.057  H9  A1A3W 17 
A1A3W H8  H7  H 0 1 N N N N N N 15.739 -39.653 18.052 2.114  2.097  -1.401 H8  A1A3W 18 
A1A3W H6  H8  H 0 1 N N N N N N 15.219 -37.386 17.576 1.232  1.233  1.277  H6  A1A3W 19 
A1A3W H5  H10 H 0 1 N N N N N N 17.928 -37.918 16.657 1.396  -0.025 -1.364 H5  A1A3W 20 
A1A3W H4  H11 H 0 1 N N N N N N 17.634 -35.705 16.177 1.568  -1.375 1.367  H4  A1A3W 21 
A1A3W H3  H12 H 0 1 N N N N N N 18.283 -35.636 17.850 1.267  -2.229 -0.165 H3  A1A3W 22 
A1A3W H2  H13 H 0 1 N N N N N N 16.412 -34.066 17.548 3.420  -1.383 -1.059 H2  A1A3W 23 
A1A3W H1  H14 H 0 1 N N N N N N 15.344 -35.423 17.055 3.720  -0.528 0.473  H1  A1A3W 24 
A1A3W H   H15 H 0 1 N N N N N N 15.994 -35.354 18.728 3.671  -2.307 0.441  H   A1A3W 25 
# 
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 
A1A3W C  C1  SING N N 1  
A1A3W C1 C2  SING N N 2  
A1A3W C2 N   SING N N 3  
A1A3W N  C3  SING N N 4  
A1A3W C4 C2  SING N N 5  
A1A3W C4 C5  SING Y N 6  
A1A3W C5 C6  DOUB Y N 7  
A1A3W C6 N1  SING Y N 8  
A1A3W N1 C7  DOUB Y N 9  
A1A3W C7 C8  SING Y N 10 
A1A3W C8 C4  DOUB Y N 11 
A1A3W C5 H10 SING N N 12 
A1A3W C6 H11 SING N N 13 
A1A3W C7 H12 SING N N 14 
A1A3W C8 H13 SING N N 15 
A1A3W C3 H7  SING N N 16 
A1A3W C3 H9  SING N N 17 
A1A3W C3 H8  SING N N 18 
A1A3W N  H6  SING N N 19 
A1A3W C2 H5  SING N N 20 
A1A3W C1 H4  SING N N 21 
A1A3W C1 H3  SING N N 22 
A1A3W C  H2  SING N N 23 
A1A3W C  H1  SING N N 24 
A1A3W C  H   SING N N 25 
# 
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 
A1A3W SMILES           ACDLabs              14.52   "CNC(CC)c1ccncc1"                                                            
A1A3W InChI            InChI                1.06    "InChI=1S/C9H14N2/c1-3-9(10-2)8-4-6-11-7-5-8/h4-7,9-10H,3H2,1-2H3/t9-/m1/s1" 
A1A3W InChIKey         InChI                1.06    LOFCJGPTBIGJGR-SECBINFHSA-N                                                  
A1A3W SMILES_CANONICAL CACTVS               3.385   "CC[C@H](NC)c1ccncc1"                                                        
A1A3W SMILES           CACTVS               3.385   "CC[CH](NC)c1ccncc1"                                                         
A1A3W SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@@H](c1ccncc1)NC"                                                       
A1A3W SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(c1ccncc1)NC"                                                            
# 
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 
A1A3W "SYSTEMATIC NAME" ACDLabs              14.52   "(1R)-N-methyl-1-(pyridin-4-yl)propan-1-amine"      
A1A3W "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S})-~{N}-methyl-1-pyridin-4-yl-propan-1-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 
A1A3W "Create component" 2024-08-29 RCSB 
A1A3W "Initial release"  2024-11-06 RCSB 
# 
