data_YQT
# 
_chem_comp.id                                    YQT 
_chem_comp.name                                  "3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-11 
_chem_comp.pdbx_modified_date                    2024-03-01 
_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                        245.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YQT 
_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        8RDK 
_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 
YQT C1  C1  C 0 1 Y N N N N N -7.175  -13.372 9.784  4.666  0.462  0.868  C1  YQT 1  
YQT C2  C2  C 0 1 Y N N N N N -8.507  -13.508 10.132 3.569  -0.373 0.857  C2  YQT 2  
YQT C5  C3  C 0 1 Y N N N N N -11.467 -13.462 10.914 1.310  -2.328 -0.177 C5  YQT 3  
YQT C12 C4  C 0 1 Y N N N N N -12.027 -8.601  15.903 -4.108 2.026  0.187  C12 YQT 4  
YQT C13 C5  C 0 1 Y N N N N N -11.091 -9.250  15.142 -2.747 2.037  0.173  C13 YQT 5  
YQT C14 C6  C 0 1 Y N N N N N -11.484 -10.380 14.385 -2.068 0.806  0.079  C14 YQT 6  
YQT C15 C7  C 0 1 Y N N N N N -10.617 -10.996 13.443 -0.676 0.713  0.057  C15 YQT 7  
YQT C16 C8  C 0 1 Y N N N N N -11.074 -11.974 12.581 -0.082 -0.536 -0.037 C16 YQT 8  
YQT C17 C9  C 0 1 Y N N N N N -8.276  -11.472 11.370 2.642  1.001  -0.881 C17 YQT 9  
YQT C18 C10 C 0 1 Y N N N N N -6.957  -11.429 10.968 3.776  1.783  -0.803 C18 YQT 10 
YQT C3  C11 C 0 1 Y N N N N N -9.079  -12.540 10.949 2.523  -0.107 -0.035 C3  YQT 11 
YQT C4  C12 C 0 1 Y N N N N N -10.472 -12.686 11.450 1.325  -0.976 -0.083 C4  YQT 12 
YQT N6  N1  N 0 1 Y N N N N N -12.638 -13.287 11.620 0.024  -2.779 -0.195 N6  YQT 13 
YQT C7  C13 C 0 1 Y N N N N N -12.425 -12.380 12.644 -0.858 -1.716 -0.111 C7  YQT 14 
YQT C8  C14 C 0 1 Y N N N N N -13.305 -11.823 13.545 -2.237 -1.658 -0.092 C8  YQT 15 
YQT C9  C15 C 0 1 Y N N N N N -12.847 -10.798 14.446 -2.875 -0.417 0.002  C9  YQT 16 
YQT C10 C16 C 0 1 Y N N N N N -13.707 -10.039 15.285 -4.274 -0.286 0.027  C10 YQT 17 
YQT N11 N2  N 0 1 Y N N N N N -13.321 -8.962  15.989 -4.813 0.906  0.116  N11 YQT 18 
YQT N19 N3  N 0 1 Y N N N N N -6.395  -12.356 10.185 4.739  1.497  0.053  N19 YQT 19 
YQT H1  H1  H 0 1 N N N N N N -6.736  -14.129 9.151  5.476  0.268  1.556  H1  YQT 20 
YQT H2  H2  H 0 1 N N N N N N -9.088  -14.346 9.777  3.516  -1.218 1.527  H2  YQT 21 
YQT H3  H3  H 0 1 N N N N N N -11.350 -14.116 10.062 2.187  -2.955 -0.234 H3  YQT 22 
YQT H4  H4  H 0 1 N N N N N N -11.705 -7.742  16.472 -4.633 2.967  0.259  H4  YQT 23 
YQT H5  H5  H 0 1 N N N N N N -10.068 -8.905  15.120 -2.201 2.967  0.232  H5  YQT 24 
YQT H6  H6  H 0 1 N N N N N N -9.581  -10.694 13.400 -0.068 1.604  0.112  H6  YQT 25 
YQT H7  H7  H 0 1 N N N N N N -8.683  -10.695 11.999 1.859  1.240  -1.584 H7  YQT 26 
YQT H8  H8  H 0 1 N N N N N N -6.346  -10.604 11.303 3.876  2.640  -1.452 H8  YQT 27 
YQT H9  H9  H 0 1 N N N N N N -13.506 -13.744 11.423 -0.236 -3.712 -0.257 H9  YQT 28 
YQT H10 H10 H 0 1 N N N N N N -14.333 -12.153 13.575 -2.820 -2.565 -0.149 H10 YQT 29 
YQT H11 H11 H 0 1 N N N N N N -14.739 -10.348 15.362 -4.902 -1.163 -0.027 H11 YQT 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 
YQT C1  C2  DOUB Y N 1  
YQT C1  N19 SING Y N 2  
YQT C2  C3  SING Y N 3  
YQT N19 C18 DOUB Y N 4  
YQT C5  C4  DOUB Y N 5  
YQT C5  N6  SING Y N 6  
YQT C3  C17 DOUB Y N 7  
YQT C3  C4  SING N N 8  
YQT C18 C17 SING Y N 9  
YQT C4  C16 SING Y N 10 
YQT N6  C7  SING Y N 11 
YQT C16 C7  DOUB Y N 12 
YQT C16 C15 SING Y N 13 
YQT C7  C8  SING Y N 14 
YQT C15 C14 DOUB Y N 15 
YQT C8  C9  DOUB Y N 16 
YQT C14 C9  SING Y N 17 
YQT C14 C13 SING Y N 18 
YQT C9  C10 SING Y N 19 
YQT C13 C12 DOUB Y N 20 
YQT C10 N11 DOUB Y N 21 
YQT C12 N11 SING Y N 22 
YQT C1  H1  SING N N 23 
YQT C2  H2  SING N N 24 
YQT C5  H3  SING N N 25 
YQT C12 H4  SING N N 26 
YQT C13 H5  SING N N 27 
YQT C15 H6  SING N N 28 
YQT C17 H7  SING N N 29 
YQT C18 H8  SING N N 30 
YQT N6  H9  SING N N 31 
YQT C8  H10 SING N N 32 
YQT C10 H11 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 
YQT InChI            InChI                1.06  "InChI=1S/C16H11N3/c1-4-17-5-2-11(1)15-10-19-16-8-13-9-18-6-3-12(13)7-14(15)16/h1-10,19H" 
YQT InChIKey         InChI                1.06  DFIYULDPYGDCHT-UHFFFAOYSA-N                                                               
YQT SMILES_CANONICAL CACTVS               3.385 "[nH]1cc(c2ccncc2)c3cc4ccncc4cc13"                                                        
YQT SMILES           CACTVS               3.385 "[nH]1cc(c2ccncc2)c3cc4ccncc4cc13"                                                        
YQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1c2c[nH]c3c2cc4ccncc4c3"                                                          
YQT SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1c2c[nH]c3c2cc4ccncc4c3"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           YQT 
_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        "3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YQT "Create component" 2023-12-11 PDBE 
YQT "Initial release"  2024-03-06 RCSB 
# 
