data_A1CIU
# 
_chem_comp.id                                    A1CIU 
_chem_comp.name                                  "N-(5-methylnaphthalen-1-yl)pyridin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-16 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        234.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CIU 
_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        9PLO 
_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 
A1CIU C10  C1  C 0 1 Y N N N N N 151.075 157.156 184.914 -2.732 0.570  0.814  C10  A1CIU 1  
A1CIU N12  N1  N 0 1 Y N N N N N 151.135 155.083 186.036 -4.966 0.335  0.133  N12  A1CIU 2  
A1CIU C13  C2  C 0 1 Y N N N N N 150.229 155.495 186.899 -4.665 -0.702 -0.627 C13  A1CIU 3  
A1CIU C15  C3  C 0 1 Y N N N N N 147.091 158.867 185.884 1.330  -0.452 -0.000 C15  A1CIU 4  
A1CIU C17  C4  C 0 1 Y N N N N N 145.805 157.663 184.200 2.962  -2.179 0.268  C17  A1CIU 5  
A1CIU C01  C5  C 0 1 N N N N N N 143.396 159.138 186.757 4.825  1.093  -0.049 C01  A1CIU 6  
A1CIU C02  C6  C 0 1 Y N N N N N 144.685 158.767 186.029 3.705  0.087  0.028  C02  A1CIU 7  
A1CIU C03  C7  C 0 1 Y N N N N N 145.942 159.201 186.537 2.368  0.509  -0.076 C03  A1CIU 8  
A1CIU C04  C8  C 0 1 Y N N N N N 146.001 159.983 187.727 2.044  1.864  -0.254 C04  A1CIU 9  
A1CIU C05  C9  C 0 1 Y N N N N N 147.229 160.405 188.220 0.740  2.245  -0.352 C05  A1CIU 10 
A1CIU C06  C10 C 0 1 Y N N N N N 148.405 160.064 187.550 -0.288 1.310  -0.279 C06  A1CIU 11 
A1CIU C07  C11 C 0 1 Y N N N N N 148.350 159.301 186.391 -0.013 -0.029 -0.104 C07  A1CIU 12 
A1CIU C09  C12 C 0 1 Y N N N N N 150.122 157.609 185.812 -2.371 -0.522 0.024  C09  A1CIU 13 
A1CIU C11  C13 C 0 1 Y N N N N N 151.559 155.867 185.065 -4.051 0.970  0.841  C11  A1CIU 14 
A1CIU C14  C14 C 0 1 Y N N N N N 149.690 156.767 186.824 -3.368 -1.165 -0.710 C14  A1CIU 15 
A1CIU C16  C15 C 0 1 Y N N N N N 147.032 158.085 184.694 1.656  -1.807 0.171  C16  A1CIU 16 
A1CIU C18  C16 C 0 1 Y N N N N N 144.629 158.005 184.869 3.984  -1.234 0.199  C18  A1CIU 17 
A1CIU N08  N2  N 0 1 N N N N N N 149.579 158.951 185.701 -1.050 -0.957 -0.032 N08  A1CIU 18 
A1CIU H101 H1  H 0 0 N N N N N N 151.431 157.792 184.117 -1.989 1.091  1.400  H101 A1CIU 19 
A1CIU H131 H2  H 0 0 N N N N N N 149.900 154.826 187.681 -5.443 -1.194 -1.191 H131 A1CIU 20 
A1CIU H171 H3  H 0 0 N N N N N N 145.761 157.070 183.298 3.210  -3.222 0.400  H171 A1CIU 21 
A1CIU H011 H4  H 0 0 N N N N N N 143.156 158.361 187.498 5.054  1.459  0.951  H011 A1CIU 22 
A1CIU H013 H5  H 0 0 N N N N N N 143.528 160.103 187.268 5.709  0.620  -0.475 H013 A1CIU 23 
A1CIU H012 H6  H 0 0 N N N N N N 142.574 159.217 186.030 4.520  1.928  -0.681 H012 A1CIU 24 
A1CIU H041 H7  H 0 0 N N N N N N 145.091 160.247 188.245 2.829  2.604  -0.312 H041 A1CIU 25 
A1CIU H051 H8  H 0 0 N N N N N N 147.274 160.997 189.122 0.500  3.289  -0.488 H051 A1CIU 26 
A1CIU H061 H9  H 0 0 N N N N N N 149.359 160.394 187.934 -1.314 1.638  -0.359 H061 A1CIU 27 
A1CIU H111 H10 H 0 0 N N N N N N 152.300 155.496 184.372 -4.340 1.814  1.451  H111 A1CIU 28 
A1CIU H141 H11 H 0 0 N N N N N N 148.949 157.096 187.538 -3.129 -2.013 -1.333 H141 A1CIU 29 
A1CIU H161 H12 H 0 0 N N N N N N 147.942 157.821 184.176 0.874  -2.550 0.227  H161 A1CIU 30 
A1CIU H181 H13 H 0 0 N N N N N N 143.675 157.677 184.484 5.012  -1.555 0.279  H181 A1CIU 31 
A1CIU H081 H14 H 0 0 N N N N N N 150.053 159.636 185.148 -0.851 -1.907 -0.021 H081 A1CIU 32 
# 
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 
A1CIU C17 C16  DOUB Y N 1  
A1CIU C17 C18  SING Y N 2  
A1CIU C16 C15  SING Y N 3  
A1CIU C18 C02  DOUB Y N 4  
A1CIU C10 C11  DOUB Y N 5  
A1CIU C10 C09  SING Y N 6  
A1CIU C11 N12  SING Y N 7  
A1CIU N08 C09  SING N N 8  
A1CIU N08 C07  SING N N 9  
A1CIU C09 C14  DOUB Y N 10 
A1CIU C15 C07  DOUB Y N 11 
A1CIU C15 C03  SING Y N 12 
A1CIU C02 C03  SING Y N 13 
A1CIU C02 C01  SING N N 14 
A1CIU N12 C13  DOUB Y N 15 
A1CIU C07 C06  SING Y N 16 
A1CIU C03 C04  DOUB Y N 17 
A1CIU C14 C13  SING Y N 18 
A1CIU C06 C05  DOUB Y N 19 
A1CIU C04 C05  SING Y N 20 
A1CIU C10 H101 SING N N 21 
A1CIU C13 H131 SING N N 22 
A1CIU C17 H171 SING N N 23 
A1CIU C01 H011 SING N N 24 
A1CIU C01 H013 SING N N 25 
A1CIU C01 H012 SING N N 26 
A1CIU C04 H041 SING N N 27 
A1CIU C05 H051 SING N N 28 
A1CIU C06 H061 SING N N 29 
A1CIU C11 H111 SING N N 30 
A1CIU C14 H141 SING N N 31 
A1CIU C16 H161 SING N N 32 
A1CIU C18 H181 SING N N 33 
A1CIU N08 H081 SING N N 34 
# 
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 
A1CIU SMILES           ACDLabs              14.52   "Cc1cccc2c(cccc21)Nc1ccncc1"                                                                    
A1CIU InChI            InChI                1.06    "InChI=1S/C16H14N2/c1-12-4-2-6-15-14(12)5-3-7-16(15)18-13-8-10-17-11-9-13/h2-11H,1H3,(H,17,18)" 
A1CIU InChIKey         InChI                1.06    WUHPUCOIAGCLKE-UHFFFAOYSA-N                                                                     
A1CIU SMILES_CANONICAL CACTVS               3.385   "Cc1cccc2c(Nc3ccncc3)cccc12"                                                                    
A1CIU SMILES           CACTVS               3.385   "Cc1cccc2c(Nc3ccncc3)cccc12"                                                                    
A1CIU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 Cc1cccc2c1cccc2Nc3ccncc3                                                                        
A1CIU SMILES           "OpenEye OEToolkits" 3.1.0.0 Cc1cccc2c1cccc2Nc3ccncc3                                                                        
# 
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 
A1CIU "SYSTEMATIC NAME" ACDLabs              14.52   "N-(5-methylnaphthalen-1-yl)pyridin-4-amine"    
A1CIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(5-methylnaphthalen-1-yl)pyridin-4-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 
A1CIU "Create component" 2025-07-16 RCSB 
A1CIU "Initial release"  2025-07-30 RCSB 
# 
