data_A1A3U
# 
_chem_comp.id                                    A1A3U 
_chem_comp.name                                  "N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 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                        162.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3U 
_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        7HHB 
_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 
A1A3U N1  N1  N 0 1 Y N N N N N 17.168 -14.171 -25.230 2.568  1.134  -0.862 N1  A1A3U 1  
A1A3U C4  C1  C 0 1 N N N N N N 18.234 -16.735 -20.175 -3.608 1.131  0.798  C4  A1A3U 2  
A1A3U C5  C2  C 0 1 Y N N N N N 18.725 -15.638 -24.118 0.967  -0.299 0.085  C5  A1A3U 3  
A1A3U C6  C3  C 0 1 Y N N N N N 18.059 -16.732 -24.650 1.906  -0.757 0.997  C6  A1A3U 4  
A1A3U C7  C4  C 0 1 Y N N N N N 16.990 -16.540 -25.500 3.188  -0.232 0.944  C7  A1A3U 5  
A1A3U C8  C5  C 0 1 Y N N N N N 16.588 -15.243 -25.768 3.486  0.723  -0.010 C8  A1A3U 6  
A1A3U C   C6  C 0 1 N N N N N N 21.173 -16.437 -24.123 -0.595 -1.897 -0.991 C   A1A3U 7  
A1A3U C1  C7  C 0 1 N N S N N N 20.037 -15.771 -23.352 -0.440 -0.838 0.102  C1  A1A3U 8  
A1A3U N   N2  N 0 1 N N N N N N 19.944 -16.389 -22.023 -1.387 0.259  -0.141 N   A1A3U 9  
A1A3U C2  C8  C 0 1 N N N N N N 18.628 -16.906 -21.602 -2.705 -0.048 0.431  C2  A1A3U 10 
A1A3U C3  C9  C 0 1 N N N N N N 17.549 -15.941 -21.241 -3.936 0.268  -0.422 C3  A1A3U 11 
A1A3U C9  C10 C 0 1 Y N N N N N 18.209 -14.386 -24.419 1.338  0.658  -0.841 C9  A1A3U 12 
A1A3U H9  H1  H 0 1 N N N N N N 18.917 -16.237 -19.472 -4.244 1.024  1.676  H9  A1A3U 13 
A1A3U H8  H2  H 0 1 N N N N N N 17.693 -17.538 -19.654 -3.224 2.135  0.616  H8  A1A3U 14 
A1A3U H10 H3  H 0 1 N N N N N N 18.377 -17.733 -24.399 1.644  -1.503 1.732  H10 A1A3U 15 
A1A3U H11 H4  H 0 1 N N N N N N 16.479 -17.381 -25.945 3.944  -0.565 1.639  H11 A1A3U 16 
A1A3U H12 H5  H 0 1 N N N N N N 15.762 -15.092 -26.448 4.483  1.136  -0.059 H12 A1A3U 17 
A1A3U H   H6  H 0 1 N N N N N N 21.254 -15.983 -25.122 0.108  -2.710 -0.810 H   A1A3U 18 
A1A3U H2  H7  H 0 1 N N N N N N 22.118 -16.296 -23.578 -1.612 -2.287 -0.978 H2  A1A3U 19 
A1A3U H1  H8  H 0 1 N N N N N N 20.966 -17.513 -24.225 -0.389 -1.448 -1.963 H1  A1A3U 20 
A1A3U H3  H9  H 0 1 N N N N N N 20.374 -14.739 -23.178 -0.645 -1.286 1.075  H3  A1A3U 21 
A1A3U H4  H10 H 0 1 N N N N N N 20.587 -17.155 -22.003 -1.031 1.131  0.220  H4  A1A3U 22 
A1A3U H5  H12 H 0 1 N N N N N N 18.297 -17.838 -22.083 -2.748 -0.932 1.068  H5  A1A3U 23 
A1A3U H7  H13 H 0 1 N N N N N N 17.729 -14.859 -21.322 -4.788 -0.407 -0.346 H7  A1A3U 24 
A1A3U H6  H14 H 0 1 N N N N N N 16.504 -16.160 -21.505 -3.767 0.704  -1.407 H6  A1A3U 25 
A1A3U H13 H15 H 0 1 N N N N N N 18.681 -13.526 -23.967 0.613  1.020  -1.554 H13 A1A3U 26 
# 
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 
A1A3U C1 C   SING N N 1  
A1A3U N  C1  SING N N 2  
A1A3U C2 N   SING N N 3  
A1A3U C2 C3  SING N N 4  
A1A3U C3 C4  SING N N 5  
A1A3U C4 C2  SING N N 6  
A1A3U C5 C1  SING N N 7  
A1A3U C5 C6  SING Y N 8  
A1A3U C6 C7  DOUB Y N 9  
A1A3U C7 C8  SING Y N 10 
A1A3U C8 N1  DOUB Y N 11 
A1A3U N1 C9  SING Y N 12 
A1A3U C9 C5  DOUB Y N 13 
A1A3U C4 H9  SING N N 14 
A1A3U C4 H8  SING N N 15 
A1A3U C6 H10 SING N N 16 
A1A3U C7 H11 SING N N 17 
A1A3U C8 H12 SING N N 18 
A1A3U C  H   SING N N 19 
A1A3U C  H2  SING N N 20 
A1A3U C  H1  SING N N 21 
A1A3U C1 H3  SING N N 22 
A1A3U N  H4  SING N N 23 
A1A3U C2 H5  SING N N 24 
A1A3U C3 H7  SING N N 25 
A1A3U C3 H6  SING N N 26 
A1A3U C9 H13 SING N N 27 
# 
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 
A1A3U SMILES           ACDLabs              14.52   "CC(NC1CC1)c1cccnc1"                                                                     
A1A3U InChI            InChI                1.06    "InChI=1S/C10H14N2/c1-8(12-10-4-5-10)9-3-2-6-11-7-9/h2-3,6-8,10,12H,4-5H2,1H3/t8-/m0/s1" 
A1A3U InChIKey         InChI                1.06    XJCXOPUZWYXCES-QMMMGPOBSA-N                                                              
A1A3U SMILES_CANONICAL CACTVS               3.385   "C[C@H](NC1CC1)c2cccnc2"                                                                 
A1A3U SMILES           CACTVS               3.385   "C[CH](NC1CC1)c2cccnc2"                                                                  
A1A3U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](c1cccnc1)NC2CC2"                                                                
A1A3U SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1cccnc1)NC2CC2"                                                                     
# 
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 
A1A3U "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanamine"     
A1A3U "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1~{S})-1-pyridin-3-ylethyl]cyclopropanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A3U "Create component" 2024-08-29 RCSB 
A1A3U "Initial release"  2024-11-06 RCSB 
# 
