data_QNR
# 
_chem_comp.id                                    QNR 
_chem_comp.name                                  "3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-09 
_chem_comp.pdbx_modified_date                    2022-11-11 
_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                        183.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QNR 
_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        8BFS 
_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.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 
QNR C1  C1  C 0 1 Y N N -16.277 -13.167 -0.097 1.662  0.574  -0.001 C1  QNR 1  
QNR C2  C2  C 0 1 Y N N -17.145 -14.209 0.255  1.047  -0.683 -0.000 C2  QNR 2  
QNR C3  C3  C 0 1 Y N N -16.381 -15.147 1.011  2.121  -1.671 -0.000 C3  QNR 3  
QNR C4  C4  C 0 1 Y N N -15.120 -14.648 1.081  3.279  -0.988 -0.001 C4  QNR 4  
QNR C5  C5  C 0 1 Y N N -18.497 -14.112 -0.225 -0.410 -0.761 -0.000 C5  QNR 5  
QNR C6  C6  C 0 1 Y N N -18.859 -12.977 -1.012 -1.132 0.458  -0.000 C6  QNR 6  
QNR N   N1  N 0 1 N N N -18.129 -10.894 -2.020 -1.054 2.917  -0.001 N   QNR 7  
QNR C   C7  C 0 1 Y N N -17.848 -11.977 -1.283 -0.379 1.707  -0.001 C   QNR 8  
QNR C7  C8  C 0 1 Y N N -20.188 -12.893 -1.500 -2.530 0.429  -0.001 C7  QNR 9  
QNR C8  C9  C 0 1 Y N N -21.101 -13.870 -1.229 -3.178 -0.773 -0.001 C8  QNR 10 
QNR C9  C10 C 0 1 Y N N -20.751 -14.968 -0.463 -2.467 -1.969 0.000  C9  QNR 11 
QNR C10 C11 C 0 1 Y N N -19.487 -15.095 0.032  -1.102 -1.974 0.001  C10 QNR 12 
QNR N2  N2  N 0 1 Y N N -15.042 -13.450 0.415  3.020  0.356  -0.001 N2  QNR 13 
QNR N1  N3  N 0 1 Y N N -16.604 -12.091 -0.824 0.936  1.695  0.004  N1  QNR 14 
QNR H1  H1  H 0 1 N N N -16.735 -16.071 1.442  2.008  -2.745 0.001  H1  QNR 15 
QNR H2  H2  H 0 1 N N N -14.295 -15.126 1.589  4.264  -1.431 -0.001 H2  QNR 16 
QNR H3  H3  H 0 1 N N N -17.311 -10.326 -2.103 -2.024 2.930  -0.000 H3  QNR 17 
QNR H4  H4  H 0 1 N N N -18.431 -11.179 -2.930 -0.557 3.750  -0.001 H4  QNR 18 
QNR H5  H5  H 0 1 N N N -20.482 -12.042 -2.096 -3.094 1.350  -0.000 H5  QNR 19 
QNR H6  H6  H 0 1 N N N -22.106 -13.786 -1.616 -4.257 -0.795 -0.001 H6  QNR 20 
QNR H7  H7  H 0 1 N N N -21.486 -15.732 -0.255 -3.003 -2.907 0.001  H7  QNR 21 
QNR H8  H8  H 0 1 N N N -19.235 -15.958 0.630  -0.561 -2.908 0.001  H8  QNR 22 
QNR H9  H9  H 0 1 N N N -14.224 -12.883 0.321  3.695  1.052  -0.001 H9  QNR 23 
# 
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 
QNR N   C   SING N N 1  
QNR C7  C8  DOUB Y N 2  
QNR C7  C6  SING Y N 3  
QNR C   C6  SING Y N 4  
QNR C   N1  DOUB Y N 5  
QNR C8  C9  SING Y N 6  
QNR C6  C5  DOUB Y N 7  
QNR N1  C1  SING Y N 8  
QNR C9  C10 DOUB Y N 9  
QNR C5  C10 SING Y N 10 
QNR C5  C2  SING Y N 11 
QNR C1  C2  DOUB Y N 12 
QNR C1  N2  SING Y N 13 
QNR C2  C3  SING Y N 14 
QNR N2  C4  SING Y N 15 
QNR C3  C4  DOUB Y N 16 
QNR C3  H1  SING N N 17 
QNR C4  H2  SING N N 18 
QNR N   H3  SING N N 19 
QNR N   H4  SING N N 20 
QNR C7  H5  SING N N 21 
QNR C8  H6  SING N N 22 
QNR C9  H7  SING N N 23 
QNR C10 H8  SING N N 24 
QNR N2  H9  SING N N 25 
# 
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 
QNR InChI            InChI                1.06    "InChI=1S/C11H9N3/c12-10-8-4-2-1-3-7(8)9-5-6-13-11(9)14-10/h1-6H,(H3,12,13,14)" 
QNR InChIKey         InChI                1.06    OEJVERPJEZHNRW-UHFFFAOYSA-N                                                     
QNR SMILES_CANONICAL CACTVS               3.385   "Nc1nc2[nH]ccc2c3ccccc13"                                                       
QNR SMILES           CACTVS               3.385   "Nc1nc2[nH]ccc2c3ccccc13"                                                       
QNR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c3cc[nH]c3nc2N"                                                     
QNR SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c3cc[nH]c3nc2N"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           QNR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "3~{H}-pyrrolo[2,3-c]isoquinolin-5-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 
QNR "Create component" 2022-11-09 PDBE 
QNR "Initial release"  2022-11-16 RCSB 
# 
