data_A1IST
# 
_chem_comp.id                                    A1IST 
_chem_comp.name                                  "4-(5-methyl-4H-1,2,4-triazol-3-yl)quinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-28 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        210.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IST 
_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        9H7N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IST C1  C1  C 0 1 Y N N N N N 0.002  -0.038 90.952 -1.340 -0.091 -0.004 C1  A1IST 1  
A1IST C2  C2  C 0 1 Y N N N N N -0.004 -0.607 89.542 0.012  -0.684 -0.003 C2  A1IST 2  
A1IST C3  C3  C 0 1 Y N N N N N -0.059 0.414  88.531 1.172  0.134  -0.002 C3  A1IST 3  
A1IST C4  C4  C 0 1 Y N N N N N -0.009 -0.003 87.149 2.445  -0.484 -0.001 C4  A1IST 4  
A1IST C5  C5  C 0 1 Y N N N N N 0.070  -2.279 87.750 1.478  -2.587 0.004  C5  A1IST 5  
A1IST C6  C6  C 0 1 Y N N N N N 0.053  -1.922 89.093 0.191  -2.063 0.003  C6  A1IST 6  
A1IST C11 C7  C 0 1 N N N N N N -0.388 1.524  94.099 -4.984 -0.074 0.001  C11 A1IST 7  
A1IST C   C8  C 0 1 Y N N N N N -0.142 0.571  92.963 -3.497 0.175  0.000  C   A1IST 8  
A1IST N2  N1  N 0 1 Y N N N N N -0.322 0.889  91.659 -2.529 -0.771 -0.005 N2  A1IST 9  
A1IST N1  N2  N 0 1 Y N N N N N 0.335  -1.141 91.774 -1.633 1.192  0.002  N1  A1IST 10 
A1IST N   N3  N 0 1 Y N N N N N 0.304  -0.697 93.084 -2.909 1.342  0.004  N   A1IST 11 
A1IST N3  N4  N 0 1 Y N N N N N 0.011  -1.324 86.808 2.540  -1.818 -0.001 N3  A1IST 12 
A1IST C7  C9  C 0 1 Y N N N N N -0.170 0.923  86.140 3.596  0.324  0.000  C7  A1IST 13 
A1IST C8  C10 C 0 1 Y N N N N N -0.282 2.260  86.514 3.470  1.679  0.001  C8  A1IST 14 
A1IST C9  C11 C 0 1 Y N N N N N -0.192 2.678  87.829 2.215  2.284  -0.000 C9  A1IST 15 
A1IST C10 C12 C 0 1 Y N N N N N -0.113 1.752  88.851 1.078  1.532  -0.001 C10 A1IST 16 
A1IST H1  H1  H 0 1 N N N N N N 0.130  -3.319 87.466 1.607  -3.659 0.008  H1  A1IST 17 
A1IST H2  H2  H 0 1 N N N N N N 0.086  -2.711 89.830 -0.664 -2.722 0.006  H2  A1IST 18 
A1IST H3  H3  H 0 1 N N N N N N -0.148 1.029  95.052 -5.344 -0.129 -1.026 H3  A1IST 19 
A1IST H4  H4  H 0 1 N N N N N N 0.249  2.412  93.977 -5.195 -1.014 0.511  H4  A1IST 20 
A1IST H5  H5  H 0 1 N N N N N N -1.445 1.828  94.100 -5.488 0.742  0.520  H5  A1IST 21 
A1IST H6  H6  H 0 1 N N N N N N -0.673 1.765  91.328 -2.652 -1.733 -0.009 H6  A1IST 22 
A1IST H7  H7  H 0 1 N N N N N N -0.208 0.624  85.103 4.576  -0.129 0.002  H7  A1IST 23 
A1IST H8  H8  H 0 1 N N N N N N -0.446 3.001  85.745 4.356  2.296  0.002  H8  A1IST 24 
A1IST H9  H9  H 0 1 N N N N N N -0.183 3.733  88.058 2.141  3.361  0.000  H9  A1IST 25 
A1IST H10 H10 H 0 1 N N N N N N -0.094 2.072  89.882 0.110  2.011  -0.002 H10 A1IST 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 
A1IST C7  C8  DOUB Y N 1  
A1IST C7  C4  SING Y N 2  
A1IST C8  C9  SING Y N 3  
A1IST N3  C4  SING Y N 4  
A1IST N3  C5  DOUB Y N 5  
A1IST C4  C3  DOUB Y N 6  
A1IST C5  C6  SING Y N 7  
A1IST C9  C10 DOUB Y N 8  
A1IST C3  C10 SING Y N 9  
A1IST C3  C2  SING Y N 10 
A1IST C6  C2  DOUB Y N 11 
A1IST C2  C1  SING N N 12 
A1IST C1  N2  SING Y N 13 
A1IST C1  N1  DOUB Y N 14 
A1IST N2  C   SING Y N 15 
A1IST N1  N   SING Y N 16 
A1IST C   N   DOUB Y N 17 
A1IST C   C11 SING N N 18 
A1IST C5  H1  SING N N 19 
A1IST C6  H2  SING N N 20 
A1IST C11 H3  SING N N 21 
A1IST C11 H4  SING N N 22 
A1IST C11 H5  SING N N 23 
A1IST N2  H6  SING N N 24 
A1IST C7  H7  SING N N 25 
A1IST C8  H8  SING N N 26 
A1IST C9  H9  SING N N 27 
A1IST C10 H10 SING N N 28 
# 
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 
A1IST InChI            InChI                1.06  "InChI=1S/C12H10N4/c1-8-14-12(16-15-8)10-6-7-13-11-5-3-2-4-9(10)11/h2-7H,1H3,(H,14,15,16)" 
A1IST InChIKey         InChI                1.06  VBJAMIUIUPPGLI-UHFFFAOYSA-N                                                                
A1IST SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c(nn1)c2ccnc3ccccc23"                                                              
A1IST SMILES           CACTVS               3.385 "Cc1[nH]c(nn1)c2ccnc3ccccc23"                                                              
A1IST SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1[nH]c(nn1)c2ccnc3c2cccc3"                                                              
A1IST SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1[nH]c(nn1)c2ccnc3c2cccc3"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IST 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-(5-methyl-4~{H}-1,2,4-triazol-3-yl)quinoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IST "Create component" 2024-10-28 PDBE 
A1IST "Initial release"  2025-03-12 RCSB 
# 
