data_A1A39
# 
_chem_comp.id                                    A1A39 
_chem_comp.name                                  "(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N4" 
_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                        192.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A39 
_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        7HH4 
_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 
A1A39 N1  N1  N 0 1 N N N N N N 1.998  -25.577 -6.399  -0.022 0.514  0.347  N1  A1A39 1  
A1A39 N3  N2  N 0 1 Y N N N N N 3.072  -26.974 -7.914  -1.596 -1.087 -0.360 N3  A1A39 2  
A1A39 C4  C1  C 0 1 N N N N N N 1.991  -24.194 -5.932  0.202  1.809  -0.307 C4  A1A39 3  
A1A39 C5  C2  C 0 1 N N N N N N 2.364  -26.495 -5.317  0.919  -0.500 -0.145 C5  A1A39 4  
A1A39 C6  C3  C 0 1 Y N N N N N 2.427  -25.823 -7.697  -1.337 0.094  0.182  C6  A1A39 5  
A1A39 C7  C4  C 0 1 Y N N N N N 2.189  -24.902 -8.738  -2.391 0.913  0.587  C7  A1A39 6  
A1A39 C8  C5  C 0 1 Y N N N N N 2.653  -25.235 -10.000 -3.683 0.448  0.402  C8  A1A39 7  
A1A39 C   C6  C 0 1 N N N N N N 2.669  -25.879 -2.027  3.470  -2.169 0.635  C   A1A39 8  
A1A39 N   N3  N 0 1 N N N N N N 2.095  -26.910 -2.907  3.294  -1.074 -0.328 N   A1A39 9  
A1A39 C1  C7  C 0 1 N N S N N N 1.432  -26.362 -4.112  2.351  -0.070 0.183  C1  A1A39 10 
A1A39 C3  C8  C 0 1 N N N N N N 0.953  -24.014 -4.854  1.612  2.308  0.017  C3  A1A39 11 
A1A39 C2  C9  C 0 1 N N N N N N 1.251  -24.920 -3.671  2.637  1.282  -0.476 C2  A1A39 12 
A1A39 N2  N4  N 0 1 Y N N N N N 3.533  -27.271 -9.155  -2.795 -1.512 -0.529 N2  A1A39 13 
A1A39 C9  C10 C 0 1 Y N N N N N 3.330  -26.422 -10.150 -3.849 -0.803 -0.176 C9  A1A39 14 
A1A39 H10 H1  H 0 1 N N N N N N 1.759  -23.527 -6.775  0.096  1.695  -1.386 H10 A1A39 15 
A1A39 H9  H2  H 0 1 N N N N N N 2.982  -23.942 -5.528  -0.530 2.531  0.055  H9  A1A39 16 
A1A39 H11 H3  H 0 1 N N N N N N 2.312  -27.527 -5.694  0.708  -1.455 0.335  H11 A1A39 17 
A1A39 H12 H4  H 0 1 N N N N N N 3.393  -26.274 -4.996  0.810  -0.603 -1.225 H12 A1A39 18 
A1A39 H13 H5  H 0 1 N N N N N N 1.666  -23.974 -8.559  -2.205 1.880  1.032  H13 A1A39 19 
A1A39 H14 H6  H 0 1 N N N N N N 2.487  -24.580 -10.843 -4.535 1.041  0.697  H14 A1A39 20 
A1A39 H2  H7  H 0 1 N N N N N N 3.142  -26.360 -1.158  3.858  -1.770 1.572  H2  A1A39 21 
A1A39 H   H8  H 0 1 N N N N N N 3.423  -25.302 -2.582  2.509  -2.652 0.815  H   A1A39 22 
A1A39 H1  H9  H 0 1 N N N N N N 1.871  -25.204 -1.684  4.173  -2.898 0.232  H1  A1A39 23 
A1A39 H3  H10 H 0 1 N N N N N N 2.831  -27.519 -3.201  4.180  -0.651 -0.561 H3  A1A39 24 
A1A39 H4  H12 H 0 1 N N N N N N 0.463  -26.846 -4.304  2.465  0.020  1.263  H4  A1A39 25 
A1A39 H7  H13 H 0 1 N N N N N N -0.038 -24.264 -5.261  1.784  3.262  -0.482 H7  A1A39 26 
A1A39 H8  H14 H 0 1 N N N N N N 0.958  -22.967 -4.518  1.714  2.437  1.094  H8  A1A39 27 
A1A39 H5  H15 H 0 1 N N N N N N 0.415  -24.866 -2.958  3.641  1.613  -0.209 H5  A1A39 28 
A1A39 H6  H16 H 0 1 N N N N N N 2.174  -24.577 -3.180  2.561  1.183  -1.559 H6  A1A39 29 
A1A39 H15 H17 H 0 1 N N N N N N 3.715  -26.674 -11.127 -4.842 -1.197 -0.335 H15 A1A39 30 
# 
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 
A1A39 N  C   SING N N 1  
A1A39 C1 N   SING N N 2  
A1A39 C1 C2  SING N N 3  
A1A39 C2 C3  SING N N 4  
A1A39 C3 C4  SING N N 5  
A1A39 C4 N1  SING N N 6  
A1A39 N1 C5  SING N N 7  
A1A39 C5 C1  SING N N 8  
A1A39 C6 N1  SING N N 9  
A1A39 C6 C7  SING Y N 10 
A1A39 C7 C8  DOUB Y N 11 
A1A39 C8 C9  SING Y N 12 
A1A39 C9 N2  DOUB Y N 13 
A1A39 N2 N3  SING Y N 14 
A1A39 N3 C6  DOUB Y N 15 
A1A39 C4 H10 SING N N 16 
A1A39 C4 H9  SING N N 17 
A1A39 C5 H11 SING N N 18 
A1A39 C5 H12 SING N N 19 
A1A39 C7 H13 SING N N 20 
A1A39 C8 H14 SING N N 21 
A1A39 C  H2  SING N N 22 
A1A39 C  H   SING N N 23 
A1A39 C  H1  SING N N 24 
A1A39 N  H3  SING N N 25 
A1A39 C1 H4  SING N N 26 
A1A39 C3 H7  SING N N 27 
A1A39 C3 H8  SING N N 28 
A1A39 C2 H5  SING N N 29 
A1A39 C2 H6  SING N N 30 
A1A39 C9 H15 SING N N 31 
# 
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 
A1A39 SMILES           ACDLabs              14.52   "CNC1CCCN(C1)c1nnccc1"                                                                          
A1A39 InChI            InChI                1.06    "InChI=1S/C10H16N4/c1-11-9-4-3-7-14(8-9)10-5-2-6-12-13-10/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-/m1/s1" 
A1A39 InChIKey         InChI                1.06    QLSDWIHANVSIEK-SECBINFHSA-N                                                                     
A1A39 SMILES_CANONICAL CACTVS               3.385   "CN[C@H]1CCCN(C1)c2cccnn2"                                                                      
A1A39 SMILES           CACTVS               3.385   "CN[CH]1CCCN(C1)c2cccnn2"                                                                       
A1A39 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN[C@H]1CCCN(C1)c2cccnn2"                                                                      
A1A39 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNC1CCCN(C1)c2cccnn2"                                                                          
# 
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 
A1A39 "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine"      
A1A39 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}-methyl-1-pyridazin-3-yl-piperidin-3-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 
A1A39 "Create component" 2024-08-29 RCSB 
A1A39 "Initial release"  2024-11-06 RCSB 
# 
