data_A1ISS
# 
_chem_comp.id                                    A1ISS 
_chem_comp.name                                  "4-(1H-pyrazol-4-yl)quinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 N3" 
_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                        195.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISS 
_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        9H7I 
_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 
A1ISS N1  N1  N 0 1 Y N N N N N -1.263 20.008 -27.476 3.804  0.146  0.482  N1  A1ISS 1  
A1ISS C2  C1  C 0 1 Y N N N N N 0.910  21.173 -20.753 -3.218 0.427  0.065  C2  A1ISS 2  
A1ISS C4  C2  C 0 1 Y N N N N N 0.009  21.139 -23.110 -0.804 0.142  0.019  C4  A1ISS 3  
A1ISS C5  C3  C 0 1 Y N N N N N 1.401  20.925 -23.542 -0.654 1.532  0.115  C5  A1ISS 4  
A1ISS C6  C4  C 0 1 Y N N N N N -1.095 20.875 -23.957 0.321  -0.718 -0.053 C6  A1ISS 5  
A1ISS C7  C5  C 0 1 Y N N N N N -2.324 20.993 -23.339 0.087  -2.084 -0.145 C7  A1ISS 6  
A1ISS C9  C6  C 0 1 Y N N N N N -0.959 20.664 -25.419 1.700  -0.178 -0.031 C9  A1ISS 7  
A1ISS C10 C7  C 0 1 Y N N N N N -1.751 19.804 -26.211 2.721  -0.600 0.774  C10 A1ISS 8  
A1ISS C11 C8  C 0 1 Y N N N N N 0.001  21.155 -26.275 2.197  0.871  -0.831 C11 A1ISS 9  
A1ISS N2  N2  N 0 1 Y N N N N N -0.165 20.817 -27.576 3.453  1.056  -0.522 N2  A1ISS 10 
A1ISS C   C9  C 0 1 Y N N N N N 2.430  21.012 -22.588 -1.759 2.327  0.176  C   A1ISS 11 
A1ISS C8  C10 C 0 1 Y N N N N N -2.422 21.170 -21.960 -1.218 -2.558 -0.164 C8  A1ISS 12 
A1ISS N   N3  N 0 1 Y N N N N N -1.349 21.215 -21.154 -2.250 -1.750 -0.096 N   A1ISS 13 
A1ISS C3  C11 C 0 1 Y N N N N N -0.007 21.150 -21.681 -2.101 -0.423 -0.006 C3  A1ISS 14 
A1ISS C1  C12 C 0 1 Y N N N N N 2.154  21.115 -21.227 -3.037 1.774  0.152  C1  A1ISS 15 
A1ISS H1  H1  H 0 1 N N N N N N -1.686 19.589 -28.280 4.676  0.068  0.899  H1  A1ISS 16 
A1ISS H2  H2  H 0 1 N N N N N N 0.682  21.233 -19.699 -4.216 0.014  0.047  H2  A1ISS 17 
A1ISS H3  H3  H 0 1 N N N N N N 1.627  20.705 -24.575 0.333  1.972  0.135  H3  A1ISS 18 
A1ISS H4  H4  H 0 1 N N N N N N -3.224 20.947 -23.934 0.916  -2.774 -0.203 H4  A1ISS 19 
A1ISS H5  H5  H 0 1 N N N N N N -2.547 19.146 -25.897 2.668  -1.387 1.511  H5  A1ISS 20 
A1ISS H6  H6  H 0 1 N N N N N N 0.825  21.764 -25.934 1.638  1.425  -1.571 H6  A1ISS 21 
A1ISS H7  H7  H 0 1 N N N N N N 3.458  20.999 -22.918 -1.643 3.398  0.250  H7  A1ISS 22 
A1ISS H8  H8  H 0 1 N N N N N N -3.403 21.275 -21.521 -1.389 -3.622 -0.236 H8  A1ISS 23 
A1ISS H9  H9  H 0 1 N N N N N N 2.978  21.149 -20.530 -3.898 2.423  0.203  H9  A1ISS 24 
# 
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 
A1ISS N2  N1  SING Y N 1  
A1ISS N2  C11 DOUB Y N 2  
A1ISS N1  C10 SING Y N 3  
A1ISS C11 C9  SING Y N 4  
A1ISS C10 C9  DOUB Y N 5  
A1ISS C9  C6  SING N N 6  
A1ISS C6  C7  DOUB Y N 7  
A1ISS C6  C4  SING Y N 8  
A1ISS C5  C4  SING Y N 9  
A1ISS C5  C   DOUB Y N 10 
A1ISS C7  C8  SING Y N 11 
A1ISS C4  C3  DOUB Y N 12 
A1ISS C   C1  SING Y N 13 
A1ISS C8  N   DOUB Y N 14 
A1ISS C3  N   SING Y N 15 
A1ISS C3  C2  SING Y N 16 
A1ISS C1  C2  DOUB Y N 17 
A1ISS N1  H1  SING N N 18 
A1ISS C2  H2  SING N N 19 
A1ISS C5  H3  SING N N 20 
A1ISS C7  H4  SING N N 21 
A1ISS C10 H5  SING N N 22 
A1ISS C11 H6  SING N N 23 
A1ISS C   H7  SING N N 24 
A1ISS C8  H8  SING N N 25 
A1ISS C1  H9  SING N N 26 
# 
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 
A1ISS InChI            InChI                1.06  "InChI=1S/C12H9N3/c1-2-4-12-11(3-1)10(5-6-13-12)9-7-14-15-8-9/h1-8H,(H,14,15)" 
A1ISS InChIKey         InChI                1.06  PJKFKLYKZFIEHG-UHFFFAOYSA-N                                                    
A1ISS SMILES_CANONICAL CACTVS               3.385 "[nH]1cc(cn1)c2ccnc3ccccc23"                                                   
A1ISS SMILES           CACTVS               3.385 "[nH]1cc(cn1)c2ccnc3ccccc23"                                                   
A1ISS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(ccn2)c3c[nH]nc3"                                                 
A1ISS SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(ccn2)c3c[nH]nc3"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1ISS 
_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-(1~{H}-pyrazol-4-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 
A1ISS "Create component" 2024-10-28 PDBE 
A1ISS "Initial release"  2025-03-12 RCSB 
# 
