data_A1IS2
# 
_chem_comp.id                                    A1IS2 
_chem_comp.name                                  "8-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 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                        223.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IS2 
_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        9H7K 
_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 
A1IS2 N1  N1  N 0 1 Y N N N N N 20.666 -20.043 -0.647 3.376  0.565  -0.674 N1  A1IS2 1  
A1IS2 C2  C1  C 0 1 Y N N N N N 20.487 -21.263 -1.176 2.183  0.107  -1.106 C2  A1IS2 2  
A1IS2 C3  C2  C 0 1 N N N N N N 20.388 -21.634 -2.633 1.757  -0.049 -2.543 C3  A1IS2 3  
A1IS2 C4  C3  C 0 1 N N N N N N 20.561 -21.853 2.629  1.781  -0.063 2.567  C4  A1IS2 4  
A1IS2 C5  C4  C 0 1 Y N N N N N 20.193 -23.634 -0.280 0.049  -0.724 -0.005 C5  A1IS2 5  
A1IS2 C6  C5  C 0 1 Y N N N N N 19.137 -24.039 -1.103 -0.172 -2.088 -0.007 C6  A1IS2 6  
A1IS2 C7  C6  C 0 1 Y N N N N N 18.852 -25.387 -1.322 -1.465 -2.600 -0.007 C7  A1IS2 7  
A1IS2 C8  C7  C 0 1 Y N N N N N 19.593 -26.411 -0.758 -2.547 -1.772 -0.006 C8  A1IS2 8  
A1IS2 C9  C8  C 0 1 Y N N N N N 20.577 -26.073 0.019  -2.367 -0.379 -0.005 C9  A1IS2 9  
A1IS2 C10 C9  C 0 1 Y N N N N N 20.992 -24.661 0.347  -1.058 0.160  0.002  C10 A1IS2 10 
A1IS2 C11 C10 C 0 1 Y N N N N N 22.741 -25.210 1.699  -1.903 2.306  0.016  C11 A1IS2 11 
A1IS2 C12 C11 C 0 1 Y N N N N N 22.465 -26.562 1.501  -3.217 1.843  -0.001 C12 A1IS2 12 
A1IS2 C13 C12 C 0 1 Y N N N N N 21.437 -27.021 0.685  -3.466 0.500  -0.003 C13 A1IS2 13 
A1IS2 C1  C13 C 0 1 Y N N N N N 20.561 -21.407 1.194  2.209  0.109  1.132  C1  A1IS2 14 
A1IS2 N   N2  N 0 1 Y N N N N N 20.684 -20.160 0.763  3.369  0.553  0.725  N   A1IS2 15 
A1IS2 C   C14 C 0 1 Y N N N N N 20.530 -22.223 -0.012 1.432  -0.190 -0.005 C   A1IS2 16 
A1IS2 N2  N3  N 0 1 Y N N N N N 22.001 -24.277 1.139  -0.883 1.483  0.009  N2  A1IS2 17 
A1IS2 H1  H1  H 0 1 N N N N N N 20.769 -19.193 -1.163 4.113  0.849  -1.237 H1  A1IS2 18 
A1IS2 H2  H2  H 0 1 N N N N N N 21.396 -21.806 -3.038 2.024  -1.046 -2.895 H2  A1IS2 19 
A1IS2 H3  H3  H 0 1 N N N N N N 19.790 -22.551 -2.738 0.678  0.085  -2.618 H3  A1IS2 20 
A1IS2 H4  H4  H 0 1 N N N N N N 19.905 -20.816 -3.188 2.260  0.699  -3.155 H4  A1IS2 21 
A1IS2 H5  H5  H 0 1 N N N N N N 20.680 -20.978 3.285  1.312  0.856  2.919  H5  A1IS2 22 
A1IS2 H6  H6  H 0 1 N N N N N N 19.609 -22.355 2.857  1.069  -0.885 2.637  H6  A1IS2 23 
A1IS2 H7  H7  H 0 1 N N N N N N 21.394 -22.552 2.795  2.654  -0.285 3.182  H7  A1IS2 24 
A1IS2 H8  H8  H 0 1 N N N N N N 18.526 -23.288 -1.582 0.669  -2.765 -0.008 H8  A1IS2 25 
A1IS2 H9  H9  H 0 1 N N N N N N 18.018 -25.642 -1.959 -1.614 -3.669 -0.009 H9  A1IS2 26 
A1IS2 H10 H10 H 0 1 N N N N N N 19.363 -27.447 -0.956 -3.545 -2.187 -0.007 H10 A1IS2 27 
A1IS2 H11 H11 H 0 1 N N N N N N 23.575 -24.924 2.322  -1.721 3.370  0.017  H11 A1IS2 28 
A1IS2 H12 H12 H 0 1 N N N N N N 23.081 -27.290 2.007  -4.038 2.545  -0.013 H12 A1IS2 29 
A1IS2 H13 H13 H 0 1 N N N N N N 21.283 -28.081 0.550  -4.478 0.123  -0.004 H13 A1IS2 30 
# 
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 
A1IS2 C3  C2  SING N N 1  
A1IS2 C7  C6  SING Y N 2  
A1IS2 C7  C8  DOUB Y N 3  
A1IS2 C2  N1  SING Y N 4  
A1IS2 C2  C   DOUB Y N 5  
A1IS2 C6  C5  DOUB Y N 6  
A1IS2 C8  C9  SING Y N 7  
A1IS2 N1  N   SING Y N 8  
A1IS2 C5  C   SING N N 9  
A1IS2 C5  C10 SING Y N 10 
A1IS2 C   C1  SING Y N 11 
A1IS2 C9  C10 DOUB Y N 12 
A1IS2 C9  C13 SING Y N 13 
A1IS2 C10 N2  SING Y N 14 
A1IS2 C13 C12 DOUB Y N 15 
A1IS2 N   C1  DOUB Y N 16 
A1IS2 N2  C11 DOUB Y N 17 
A1IS2 C1  C4  SING N N 18 
A1IS2 C12 C11 SING Y N 19 
A1IS2 N1  H1  SING N N 20 
A1IS2 C3  H2  SING N N 21 
A1IS2 C3  H3  SING N N 22 
A1IS2 C3  H4  SING N N 23 
A1IS2 C4  H5  SING N N 24 
A1IS2 C4  H6  SING N N 25 
A1IS2 C4  H7  SING N N 26 
A1IS2 C6  H8  SING N N 27 
A1IS2 C7  H9  SING N N 28 
A1IS2 C8  H10 SING N N 29 
A1IS2 C11 H11 SING N N 30 
A1IS2 C12 H12 SING N N 31 
A1IS2 C13 H13 SING N N 32 
# 
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 
A1IS2 InChI            InChI                1.06  "InChI=1S/C14H13N3/c1-9-13(10(2)17-16-9)12-7-3-5-11-6-4-8-15-14(11)12/h3-8H,1-2H3,(H,16,17)" 
A1IS2 InChIKey         InChI                1.06  GYFCQCULMGSZEK-UHFFFAOYSA-N                                                                  
A1IS2 SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]nc(C)c1c2cccc3cccnc23"                                                               
A1IS2 SMILES           CACTVS               3.385 "Cc1[nH]nc(C)c1c2cccc3cccnc23"                                                               
A1IS2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n[nH]1)C)c2cccc3c2nccc3"                                                             
A1IS2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n[nH]1)C)c2cccc3c2nccc3"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IS2 
_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        "8-(3,5-dimethyl-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 
A1IS2 "Create component" 2024-10-28 PDBE 
A1IS2 "Initial release"  2025-03-12 RCSB 
# 
