data_A1ISV
# 
_chem_comp.id                                    A1ISV 
_chem_comp.name                                  "4-quinolin-8-yl-1H-pyrazolo[3,4-d]pyrimidin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 N6" 
_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                        262.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISV 
_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        9H7M 
_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 
A1ISV C1  C1  C 0 1 Y N N N N N 0.517  21.239 -23.737 0.689  -0.026 -0.320 C1  A1ISV 1  
A1ISV C2  C2  C 0 1 Y N N N N N 0.594  21.476 -25.141 -0.653 0.584  -0.429 C2  A1ISV 2  
A1ISV C3  C3  C 0 1 Y N N N N N 1.593  22.330 -25.589 -0.807 1.837  -1.001 C3  A1ISV 3  
A1ISV C4  C4  C 0 1 Y N N N N N 1.759  22.603 -26.971 -2.064 2.419  -1.108 C4  A1ISV 4  
A1ISV C5  C5  C 0 1 Y N N N N N 0.951  21.985 -27.933 -3.177 1.776  -0.655 C5  A1ISV 5  
A1ISV C6  C6  C 0 1 Y N N N N N -0.004 21.066 -27.515 -3.066 0.505  -0.069 C6  A1ISV 6  
A1ISV C7  C7  C 0 1 Y N N N N N -0.252 20.858 -26.074 -1.795 -0.108 0.045  C7  A1ISV 7  
A1ISV C8  C8  C 0 1 Y N N N N N -1.976 19.353 -26.407 -2.737 -1.958 1.051  C8  A1ISV 8  
A1ISV C9  C9  C 0 1 Y N N N N N -1.871 19.542 -27.799 -4.017 -1.416 0.966  C9  A1ISV 9  
A1ISV C10 C10 C 0 1 Y N N N N N -0.905 20.396 -28.345 -4.199 -0.183 0.407  C10 A1ISV 10 
A1ISV C12 C11 C 0 1 Y N N N N N -0.458 21.070 -21.549 3.036  0.078  0.270  C12 A1ISV 11 
A1ISV C13 C12 C 0 1 Y N N N N N -2.124 21.441 -23.102 1.949  2.030  0.659  C13 A1ISV 12 
A1ISV N   N1  N 0 1 N N N N N N 2.951  20.612 -21.300 2.255  -3.159 -0.988 N   A1ISV 13 
A1ISV C   C13 C 0 1 Y N N N N N 1.800  20.874 -21.862 2.095  -1.843 -0.589 C   A1ISV 14 
A1ISV N5  N2  N 0 1 Y N N N N N 0.779  20.895 -21.047 3.145  -1.188 -0.124 N5  A1ISV 15 
A1ISV N3  N3  N 0 1 Y N N N N N -1.657 21.152 -21.001 3.902  1.000  0.780  N3  A1ISV 16 
A1ISV N4  N4  N 0 1 Y N N N N N -2.716 21.404 -21.873 3.195  2.188  1.006  N4  A1ISV 17 
A1ISV C11 C14 C 0 1 Y N N N N N -0.704 21.259 -22.942 1.780  0.713  0.183  C11 A1ISV 18 
A1ISV N1  N5  N 0 1 Y N N N N N 1.732  21.042 -23.208 0.895  -1.287 -0.689 N1  A1ISV 19 
A1ISV N2  N6  N 0 1 Y N N N N N -1.171 20.016 -25.550 -1.685 -1.316 0.601  N2  A1ISV 20 
A1ISV H1  H1  H 0 1 N N N N N N 2.255  22.794 -24.873 0.060  2.367  -1.367 H1  A1ISV 21 
A1ISV H2  H2  H 0 1 N N N N N N 2.522  23.299 -27.287 -2.161 3.396  -1.557 H2  A1ISV 22 
A1ISV H3  H3  H 0 1 N N N N N N 1.068  22.218 -28.981 -4.145 2.247  -0.743 H3  A1ISV 23 
A1ISV H4  H4  H 0 1 N N N N N N -2.713 18.666 -26.019 -2.607 -2.934 1.495  H4  A1ISV 24 
A1ISV H5  H5  H 0 1 N N N N N N -2.548 19.018 -28.457 -4.864 -1.968 1.345  H5  A1ISV 25 
A1ISV H6  H6  H 0 1 N N N N N N -0.857 20.537 -29.415 -5.184 0.254  0.333  H6  A1ISV 26 
A1ISV H7  H7  H 0 1 N N N N N N -2.637 21.584 -24.042 1.176  2.782  0.725  H7  A1ISV 27 
A1ISV H8  H8  H 0 1 N N N N N N 3.663  20.572 -22.001 3.125  -3.583 -0.924 H8  A1ISV 28 
A1ISV H9  H9  H 0 1 N N N N N N 3.172  21.332 -20.642 1.497  -3.657 -1.332 H9  A1ISV 29 
A1ISV H10 H10 H 0 1 N N N N N N -1.797 21.040 -20.017 4.846  0.858  0.955  H10 A1ISV 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 
A1ISV C10 C9  DOUB Y N 1  
A1ISV C10 C6  SING Y N 2  
A1ISV C5  C6  SING Y N 3  
A1ISV C5  C4  DOUB Y N 4  
A1ISV C9  C8  SING Y N 5  
A1ISV C6  C7  DOUB Y N 6  
A1ISV C4  C3  SING Y N 7  
A1ISV C8  N2  DOUB Y N 8  
A1ISV C7  N2  SING Y N 9  
A1ISV C7  C2  SING Y N 10 
A1ISV C3  C2  DOUB Y N 11 
A1ISV C2  C1  SING N N 12 
A1ISV C1  N1  DOUB Y N 13 
A1ISV C1  C11 SING Y N 14 
A1ISV N1  C   SING Y N 15 
A1ISV C13 C11 SING Y N 16 
A1ISV C13 N4  DOUB Y N 17 
A1ISV C11 C12 DOUB Y N 18 
A1ISV N4  N3  SING Y N 19 
A1ISV C   N   SING N N 20 
A1ISV C   N5  DOUB Y N 21 
A1ISV C12 N5  SING Y N 22 
A1ISV C12 N3  SING Y N 23 
A1ISV C3  H1  SING N N 24 
A1ISV C4  H2  SING N N 25 
A1ISV C5  H3  SING N N 26 
A1ISV C8  H4  SING N N 27 
A1ISV C9  H5  SING N N 28 
A1ISV C10 H6  SING N N 29 
A1ISV C13 H7  SING N N 30 
A1ISV N   H8  SING N N 31 
A1ISV N   H9  SING N N 32 
A1ISV N3  H10 SING N N 33 
# 
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 
A1ISV InChI            InChI                1.06  "InChI=1S/C14H10N6/c15-14-18-12(10-7-17-20-13(10)19-14)9-5-1-3-8-4-2-6-16-11(8)9/h1-7H,(H3,15,17,18,19,20)" 
A1ISV InChIKey         InChI                1.06  AQECLDMGKPHFHU-UHFFFAOYSA-N                                                                                 
A1ISV SMILES_CANONICAL CACTVS               3.385 "Nc1nc2[nH]ncc2c(n1)c3cccc4cccnc34"                                                                         
A1ISV SMILES           CACTVS               3.385 "Nc1nc2[nH]ncc2c(n1)c3cccc4cccnc34"                                                                         
A1ISV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2cccnc2c(c1)c3c4cn[nH]c4nc(n3)N"                                                                       
A1ISV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2cccnc2c(c1)c3c4cn[nH]c4nc(n3)N"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1ISV 
_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-quinolin-8-yl-1~{H}-pyrazolo[3,4-d]pyrimidin-6-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 
A1ISV "Create component" 2024-10-28 PDBE 
A1ISV "Initial release"  2025-03-12 RCSB 
# 
