data_A1A0N
# 
_chem_comp.id                                    A1A0N 
_chem_comp.name                                  "(6P)-6-{3-chloro-5-[(dimethylamino)methyl]phenyl}-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 Cl N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-01 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        275.777 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0N 
_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        9CVL 
_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 
A1A0N C11  C1  C  0 1 Y N N N N N -22.795 -1.724 24.025 -0.221 -0.336 0.176  C11  A1A0N 1  
A1A0N C12  C2  C  0 1 Y N N N N N -22.461 -3.052 24.196 0.162  -1.662 -0.015 C12  A1A0N 2  
A1A0N C02  C3  C  0 1 Y N N N N N -25.848 0.222  23.291 -3.263 1.704  0.104  C02  A1A0N 3  
A1A0N C03  C4  C  0 1 Y N N N N N -26.351 -0.432 22.166 -4.279 0.767  -0.063 C03  A1A0N 4  
A1A0N C04  C5  C  0 1 Y N N N N N -25.677 -1.530 21.646 -3.954 -0.575 -0.154 C04  A1A0N 5  
A1A0N C05  C6  C  0 1 Y N N N N N -24.514 -1.966 22.270 -2.619 -0.942 -0.076 C05  A1A0N 6  
A1A0N C06  C7  C  0 1 Y N N N N N -24.061 -1.293 23.400 -1.652 0.045  0.091  C06  A1A0N 7  
A1A0N C07  C8  C  0 1 N N N N N N -26.195 -2.257 20.434 -5.028 -1.616 -0.335 C07  A1A0N 8  
A1A0N C13  C9  C  0 1 Y N N N N N -21.235 -3.380 24.769 1.496  -2.012 0.071  C13  A1A0N 9  
A1A0N C14  C10 C  0 1 Y N N N N N -20.336 -2.370 25.160 2.450  -1.048 0.347  C14  A1A0N 10 
A1A0N C15  C11 C  0 1 Y N N N N N -20.686 -1.022 24.952 2.074  0.270  0.537  C15  A1A0N 11 
A1A0N C16  C12 C  0 1 Y N N N N N -21.910 -0.733 24.375 0.745  0.630  0.453  C16  A1A0N 12 
A1A0N C17  C13 C  0 1 N N N N N N -19.849 0.201  25.314 3.119  1.314  0.837  C17  A1A0N 13 
A1A0N C19  C14 C  0 1 N N N N N N -17.492 -0.111 25.493 2.548  2.645  -1.103 C19  A1A0N 14 
A1A0N C20  C15 C  0 1 N N N N N N -18.692 1.101  27.211 4.788  2.737  -0.188 C20  A1A0N 15 
A1A0N N01  N1  N  0 1 Y N N N N N -24.705 -0.202 23.873 -1.998 1.325  0.170  N01  A1A0N 16 
A1A0N N02  N2  N  0 1 N N N N N N -26.504 1.293  23.787 -3.581 3.054  0.197  N02  A1A0N 17 
A1A0N N18  N3  N  0 1 N N N N N N -18.747 -0.027 26.259 3.609  1.892  -0.421 N18  A1A0N 18 
A1A0N CL13 CL1 CL 0 0 N N N N N N -20.893 -5.139 24.979 1.976  -3.663 -0.167 CL13 A1A0N 19 
A1A0N H1   H1  H  0 1 N N N N N N -23.144 -3.830 23.888 -0.582 -2.414 -0.229 H1   A1A0N 20 
A1A0N H2   H2  H  0 1 N N N N N N -27.262 -0.086 21.701 -5.310 1.084  -0.120 H2   A1A0N 21 
A1A0N H3   H3  H  0 1 N N N N N N -23.970 -2.815 21.883 -2.333 -1.981 -0.144 H3   A1A0N 22 
A1A0N H4   H4  H  0 1 N N N N N N -25.765 -1.810 19.526 -5.203 -1.777 -1.398 H4   A1A0N 23 
A1A0N H5   H5  H  0 1 N N N N N N -25.908 -3.317 20.492 -4.710 -2.551 0.127  H5   A1A0N 24 
A1A0N H6   H6  H  0 1 N N N N N N -27.291 -2.176 20.399 -5.949 -1.273 0.137  H6   A1A0N 25 
A1A0N H7   H7  H  0 1 N N N N N N -19.390 -2.626 25.614 3.491  -1.325 0.414  H7   A1A0N 26 
A1A0N H8   H8  H  0 1 N N N N N N -22.177 0.298  24.195 0.453  1.659  0.602  H8   A1A0N 27 
A1A0N H9   H9  H  0 1 N N N N N N -19.417 0.600  24.384 2.680  2.100  1.452  H9   A1A0N 28 
A1A0N H10  H10 H  0 1 N N N N N N -20.522 0.950  25.757 3.949  0.854  1.374  H10  A1A0N 29 
A1A0N H11  H11 H  0 1 N N N N N N -16.652 -0.282 26.182 2.204  3.453  -0.458 H11  A1A0N 30 
A1A0N H12  H12 H  0 1 N N N N N N -17.554 -0.944 24.777 2.938  3.062  -2.031 H12  A1A0N 31 
A1A0N H13  H13 H  0 1 N N N N N N -17.332 0.830  24.947 1.715  1.979  -1.326 H13  A1A0N 32 
A1A0N H14  H14 H  0 1 N N N N N N -17.870 0.940  27.924 5.583  2.137  0.255  H14  A1A0N 33 
A1A0N H15  H15 H  0 1 N N N N N N -18.522 2.038  26.660 5.131  3.152  -1.135 H15  A1A0N 34 
A1A0N H16  H16 H  0 1 N N N N N N -19.644 1.165  27.758 4.525  3.548  0.491  H16  A1A0N 35 
A1A0N H17  H17 H  0 1 N N N N N N -26.010 1.649  24.580 -2.877 3.712  0.309  H17  A1A0N 36 
A1A0N H18  H18 H  0 1 N N N N N N -26.563 2.002  23.085 -4.508 3.339  0.149  H18  A1A0N 37 
# 
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 
A1A0N C07 C04  SING N N 1  
A1A0N C04 C03  DOUB Y N 2  
A1A0N C04 C05  SING Y N 3  
A1A0N C03 C02  SING Y N 4  
A1A0N C05 C06  DOUB Y N 5  
A1A0N C02 N02  SING N N 6  
A1A0N C02 N01  DOUB Y N 7  
A1A0N C06 N01  SING Y N 8  
A1A0N C06 C11  SING N N 9  
A1A0N C11 C12  DOUB Y N 10 
A1A0N C11 C16  SING Y N 11 
A1A0N C12 C13  SING Y N 12 
A1A0N C16 C15  DOUB Y N 13 
A1A0N C13 CL13 SING N N 14 
A1A0N C13 C14  DOUB Y N 15 
A1A0N C15 C14  SING Y N 16 
A1A0N C15 C17  SING N N 17 
A1A0N C17 N18  SING N N 18 
A1A0N C19 N18  SING N N 19 
A1A0N N18 C20  SING N N 20 
A1A0N C12 H1   SING N N 21 
A1A0N C03 H2   SING N N 22 
A1A0N C05 H3   SING N N 23 
A1A0N C07 H4   SING N N 24 
A1A0N C07 H5   SING N N 25 
A1A0N C07 H6   SING N N 26 
A1A0N C14 H7   SING N N 27 
A1A0N C16 H8   SING N N 28 
A1A0N C17 H9   SING N N 29 
A1A0N C17 H10  SING N N 30 
A1A0N C19 H11  SING N N 31 
A1A0N C19 H12  SING N N 32 
A1A0N C19 H13  SING N N 33 
A1A0N C20 H14  SING N N 34 
A1A0N C20 H15  SING N N 35 
A1A0N C20 H16  SING N N 36 
A1A0N N02 H17  SING N N 37 
A1A0N N02 H18  SING N N 38 
# 
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 
A1A0N SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(CN(C)C)cc(Cl)c1"                                                                    
A1A0N InChI            InChI                1.06  "InChI=1S/C15H18ClN3/c1-10-4-14(18-15(17)5-10)12-6-11(9-19(2)3)7-13(16)8-12/h4-8H,9H2,1-3H3,(H2,17,18)" 
A1A0N InChIKey         InChI                1.06  FVHSWGPRANGFSY-UHFFFAOYSA-N                                                                             
A1A0N SMILES_CANONICAL CACTVS               3.385 "CN(C)Cc1cc(Cl)cc(c1)c2cc(C)cc(N)n2"                                                                    
A1A0N SMILES           CACTVS               3.385 "CN(C)Cc1cc(Cl)cc(c1)c2cc(C)cc(N)n2"                                                                    
A1A0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2)Cl)CN(C)C"                                                                    
A1A0N SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2)Cl)CN(C)C"                                                                    
# 
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 
A1A0N "SYSTEMATIC NAME" ACDLabs              12.01 "(6P)-6-{3-chloro-5-[(dimethylamino)methyl]phenyl}-4-methylpyridin-2-amine" 
A1A0N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[3-chloranyl-5-[(dimethylamino)methyl]phenyl]-4-methyl-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 
A1A0N "Create component" 2024-08-01 RCSB 
A1A0N "Initial release"  2025-04-30 RCSB 
# 
