data_A1H1S
# 
_chem_comp.id                                    A1H1S 
_chem_comp.name                                  "2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H12 N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-03 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        348.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1S 
_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        8RLN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H1S N1  N1  N 0 1 N N N N N N 20.653 5.705  19.075 -3.407 3.338  -0.109 N1  A1H1S 1  
A1H1S N3  N2  N 0 1 Y N N N N N 15.071 8.611  12.943 5.679  -0.456 -1.051 N3  A1H1S 2  
A1H1S C4  C1  C 0 1 Y N N N N N 17.803 3.944  18.031 -2.868 -0.221 -0.000 C4  A1H1S 3  
A1H1S C5  C2  C 0 1 Y N N N N N 17.378 2.869  17.245 -3.295 -1.008 -1.071 C5  A1H1S 4  
A1H1S C6  C3  C 0 1 Y N N N N N 17.491 1.572  17.693 -4.553 -1.570 -1.053 C6  A1H1S 5  
A1H1S C7  C4  C 0 1 Y N N N N N 18.043 1.309  18.932 -5.396 -1.354 0.030  C7  A1H1S 6  
A1H1S C8  C5  C 0 1 Y N N N N N 18.494 2.363  19.716 -4.975 -0.571 1.098  C8  A1H1S 7  
A1H1S C10 C6  C 0 1 Y N N N N N 16.434 5.675  16.859 -0.362 -0.411 0.012  C10 A1H1S 8  
A1H1S C13 C7  C 0 1 N N N N N N 14.957 9.155  15.346 3.617  0.528  -0.027 C13 A1H1S 9  
A1H1S C15 C8  C 0 1 Y N N N N N 15.850 9.007  11.881 6.849  -0.977 -0.652 C15 A1H1S 10 
A1H1S N   N3  N 0 1 N N N N N N 19.101 8.662  17.614 0.114  3.693  -0.145 N   A1H1S 11 
A1H1S C   C9  C 0 1 Y N N N N N 18.275 7.657  17.350 -0.058 2.324  -0.096 C   A1H1S 12 
A1H1S O   O1  O 0 1 N N N N N N 18.115 0.023  19.381 -6.635 -1.910 0.045  O   A1H1S 13 
A1H1S C1  C10 C 0 1 Y N N N N N 18.513 6.348  17.820 -1.359 1.789  -0.069 C1  A1H1S 14 
A1H1S C11 C11 C 0 1 N N N N N N 15.371 4.737  16.683 -0.465 -1.839 0.062  C11 A1H1S 15 
A1H1S C12 C12 C 0 1 Y N N N N N 16.274 6.986  16.405 0.899  0.214  -0.014 C12 A1H1S 16 
A1H1S C14 C13 C 0 1 Y N N N N N 15.501 9.320  13.982 4.988  -0.098 -0.003 C14 A1H1S 17 
A1H1S C16 C14 C 0 1 Y N N N N N 16.741 9.959  12.270 6.884  -0.939 0.694  C16 A1H1S 18 
A1H1S C2  C15 C 0 1 N N N N N N 19.723 6.034  18.513 -2.501 2.653  -0.091 C2  A1H1S 19 
A1H1S C3  C16 C 0 1 Y N N N N N 17.589 5.336  17.579 -1.521 0.389  -0.019 C3  A1H1S 20 
A1H1S C9  C17 C 0 1 Y N N N N N 18.371 3.660  19.262 -3.718 -0.006 1.086  C9  A1H1S 21 
A1H1S N2  N4  N 0 1 N N N N N N 14.554 3.951  16.590 -0.547 -2.971 0.102  N2  A1H1S 22 
A1H1S N4  N5  N 0 1 Y N N N N N 16.509 10.147 13.601 5.704  -0.382 1.106  N4  A1H1S 23 
A1H1S N5  N6  N 0 1 Y N N N N N 17.170 7.950  16.633 1.003  1.534  -0.066 N5  A1H1S 24 
A1H1S S   S1  S 0 1 N N N N N N 14.765 7.352  15.582 2.359  -0.772 0.024  S   A1H1S 25 
A1H1S H2  H2  H 0 1 N N N N N N 16.954 3.059  16.270 -2.640 -1.176 -1.913 H2  A1H1S 26 
A1H1S H3  H3  H 0 1 N N N N N N 17.147 0.757  17.074 -4.884 -2.179 -1.881 H3  A1H1S 27 
A1H1S H5  H4  H 0 1 N N N N N N 18.940 2.168  20.680 -5.633 -0.406 1.938  H5  A1H1S 28 
A1H1S H8  H5  H 0 1 N N N N N N 15.654 9.568  16.090 3.501  1.181  0.838  H8  A1H1S 29 
A1H1S H7  H6  H 0 1 N N N N N N 13.984 9.660  15.435 3.500  1.111  -0.941 H7  A1H1S 30 
A1H1S H9  H7  H 0 1 N N N N N N 15.766 8.617  10.878 7.626  -1.359 -1.296 H9  A1H1S 31 
A1H1S H   H8  H 0 1 N N N N N N 18.740 9.504  17.214 -0.659 4.279  -0.160 H   A1H1S 32 
A1H1S H1  H9  H 0 1 N N N N N N 19.185 8.773  18.604 1.008  4.069  -0.164 H1  A1H1S 33 
A1H1S H4  H10 H 0 1 N N N N N N 18.517 0.010  20.242 -6.667 -2.789 0.447  H4  A1H1S 34 
A1H1S H10 H11 H 0 1 N N N N N N 17.475 10.459 11.656 7.689  -1.283 1.327  H10 A1H1S 35 
A1H1S H6  H12 H 0 1 N N N N N N 18.725 4.472  19.880 -3.392 0.603  1.917  H6  A1H1S 36 
A1H1S H11 H13 H 0 1 N N N N N N 16.998 10.785 14.195 5.432  -0.221 2.023  H11 A1H1S 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 
A1H1S C15 C16 DOUB Y N 1  
A1H1S C15 N3  SING Y N 2  
A1H1S C16 N4  SING Y N 3  
A1H1S N3  C14 DOUB Y N 4  
A1H1S N4  C14 SING Y N 5  
A1H1S C14 C13 SING N N 6  
A1H1S C13 S   SING N N 7  
A1H1S S   C12 SING N N 8  
A1H1S C12 N5  DOUB Y N 9  
A1H1S C12 C10 SING Y N 10 
A1H1S N2  C11 TRIP N N 11 
A1H1S N5  C   SING Y N 12 
A1H1S C11 C10 SING N N 13 
A1H1S C10 C3  DOUB Y N 14 
A1H1S C5  C6  DOUB Y N 15 
A1H1S C5  C4  SING Y N 16 
A1H1S C   N   SING N N 17 
A1H1S C   C1  DOUB Y N 18 
A1H1S C3  C1  SING Y N 19 
A1H1S C3  C4  SING N N 20 
A1H1S C6  C7  SING Y N 21 
A1H1S C1  C2  SING N N 22 
A1H1S C4  C9  DOUB Y N 23 
A1H1S C2  N1  TRIP N N 24 
A1H1S C7  O   SING N N 25 
A1H1S C7  C8  DOUB Y N 26 
A1H1S C9  C8  SING Y N 27 
A1H1S C5  H2  SING N N 28 
A1H1S C6  H3  SING N N 29 
A1H1S C8  H5  SING N N 30 
A1H1S C13 H8  SING N N 31 
A1H1S C13 H7  SING N N 32 
A1H1S C15 H9  SING N N 33 
A1H1S N   H   SING N N 34 
A1H1S N   H1  SING N N 35 
A1H1S O   H4  SING N N 36 
A1H1S C16 H10 SING N N 37 
A1H1S C9  H6  SING N N 38 
A1H1S N4  H11 SING N N 39 
# 
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 
A1H1S InChI            InChI                1.06  "InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)" 
A1H1S InChIKey         InChI                1.06  OFHKDLYFKPBXER-UHFFFAOYSA-N                                                                                                        
A1H1S SMILES_CANONICAL CACTVS               3.385 "Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N"                                                                                     
A1H1S SMILES           CACTVS               3.385 "Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O)cc3)c1C#N"                                                                                     
A1H1S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N)O"                                                                                     
A1H1S SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N)O"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1H1S 
_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        "2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1S "Create component" 2024-01-03 PDBE 
A1H1S "Initial release"  2024-06-19 RCSB 
# 
