data_GJN
# 
_chem_comp.id                                    GJN 
_chem_comp.name                                  "4-phenyl-5H-pyridazino[4,3-b]indol-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-03 
_chem_comp.pdbx_modified_date                    2022-08-12 
_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                        260.293 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GJN 
_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        7TD9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
GJN C13 C1  C 0 1 Y N N 28.479 -33.074 1.348  4.390  1.916  -0.044 C13 GJN 1  
GJN C15 C2  C 0 1 Y N N 29.895 -34.986 1.861  2.429  1.114  1.072  C15 GJN 2  
GJN C11 C3  C 0 1 Y N N 28.519 -34.921 -0.127 3.057  0.215  -1.077 C11 GJN 3  
GJN C12 C4  C 0 1 Y N N 28.032 -33.660 0.199  4.154  1.053  -1.099 C12 GJN 4  
GJN N   N1  N 0 1 N N N 29.192 -37.910 2.559  2.420  -2.608 0.140  N   GJN 5  
GJN C   C5  C 0 1 Y N N 29.842 -38.036 1.358  1.150  -2.044 0.104  C   GJN 6  
GJN C9  C6  C 0 1 Y N N 29.975 -36.914 0.402  1.003  -0.651 0.039  C9  GJN 7  
GJN C10 C7  C 0 1 Y N N 29.433 -35.581 0.708  2.182  0.246  0.009  C10 GJN 8  
GJN C14 C8  C 0 1 Y N N 29.414 -33.728 2.199  3.531  1.944  1.040  C14 GJN 9  
GJN C2  C9  C 0 1 Y N N 30.643 -37.182 -0.857 -0.303 -0.139 0.004  C2  GJN 10 
GJN N3  N2  N 0 1 Y N N 30.943 -36.416 -1.943 -0.818 1.134  -0.060 N3  GJN 11 
GJN C3  C10 C 0 1 Y N N 31.631 -37.194 -2.881 -2.202 1.091  -0.071 C3  GJN 12 
GJN C8  C11 C 0 1 Y N N 31.819 -38.561 -2.348 -2.603 -0.252 -0.013 C8  GJN 13 
GJN C1  C12 C 0 1 Y N N 31.198 -38.514 -1.036 -1.368 -1.056 0.035  C1  GJN 14 
GJN N2  N3  N 0 1 Y N N 31.067 -39.466 -0.106 -1.119 -2.356 0.097  N2  GJN 15 
GJN N1  N4  N 0 1 Y N N 30.385 -39.227 1.032  0.077  -2.823 0.124  N1  GJN 16 
GJN C7  C13 C 0 1 Y N N 32.510 -39.575 -3.034 -3.958 -0.575 -0.011 C7  GJN 17 
GJN C6  C14 C 0 1 Y N N 33.025 -39.222 -4.284 -4.902 0.428  -0.066 C6  GJN 18 
GJN C5  C15 C 0 1 Y N N 32.900 -37.939 -4.793 -4.507 1.756  -0.123 C5  GJN 19 
GJN C4  C16 C 0 1 Y N N 32.183 -36.941 -4.147 -3.169 2.089  -0.125 C4  GJN 20 
GJN H1  H1  H 0 1 N N N 28.115 -32.093 1.617  5.252  2.567  -0.064 H1  GJN 21 
GJN H2  H2  H 0 1 N N N 30.616 -35.487 2.489  1.759  1.137  1.918  H2  GJN 22 
GJN H3  H3  H 0 1 N N N 28.189 -35.400 -1.037 2.873  -0.457 -1.901 H3  GJN 23 
GJN H4  H4  H 0 1 N N N 27.320 -33.158 -0.439 4.828  1.036  -1.943 H4  GJN 24 
GJN H5  H5  H 0 1 N N N 29.220 -38.782 3.047  3.204  -2.039 0.121  H5  GJN 25 
GJN H6  H6  H 0 1 N N N 29.641 -37.206 3.109  2.521  -3.572 0.185  H6  GJN 26 
GJN H7  H7  H 0 1 N N N 29.749 -33.247 3.106  3.723  2.616  1.863  H7  GJN 27 
GJN H8  H8  H 0 1 N N N 30.709 -35.450 -2.053 -0.288 1.946  -0.092 H8  GJN 28 
GJN H9  H9  H 0 1 N N N 32.635 -40.565 -2.621 -4.268 -1.609 0.033  H9  GJN 29 
GJN H10 H10 H 0 1 N N N 33.536 -39.971 -4.871 -5.953 0.179  -0.065 H10 GJN 30 
GJN H11 H11 H 0 1 N N N 33.381 -37.706 -5.732 -5.253 2.535  -0.166 H11 GJN 31 
GJN H12 H12 H 0 1 N N N 32.051 -35.977 -4.615 -2.872 3.127  -0.170 H12 GJN 32 
# 
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 
GJN C5  C6  DOUB Y N 1  
GJN C5  C4  SING Y N 2  
GJN C6  C7  SING Y N 3  
GJN C4  C3  DOUB Y N 4  
GJN C7  C8  DOUB Y N 5  
GJN C3  C8  SING Y N 6  
GJN C3  N3  SING Y N 7  
GJN C8  C1  SING Y N 8  
GJN N3  C2  SING Y N 9  
GJN C1  C2  DOUB Y N 10 
GJN C1  N2  SING Y N 11 
GJN C2  C9  SING Y N 12 
GJN C11 C12 DOUB Y N 13 
GJN C11 C10 SING Y N 14 
GJN N2  N1  DOUB Y N 15 
GJN C12 C13 SING Y N 16 
GJN C9  C10 SING N N 17 
GJN C9  C   DOUB Y N 18 
GJN C10 C15 DOUB Y N 19 
GJN N1  C   SING Y N 20 
GJN C13 C14 DOUB Y N 21 
GJN C   N   SING N N 22 
GJN C15 C14 SING Y N 23 
GJN C13 H1  SING N N 24 
GJN C15 H2  SING N N 25 
GJN C11 H3  SING N N 26 
GJN C12 H4  SING N N 27 
GJN N   H5  SING N N 28 
GJN N   H6  SING N N 29 
GJN C14 H7  SING N N 30 
GJN N3  H8  SING N N 31 
GJN C7  H9  SING N N 32 
GJN C6  H10 SING N N 33 
GJN C5  H11 SING N N 34 
GJN C4  H12 SING N N 35 
# 
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 
GJN SMILES           ACDLabs              12.01 "Nc1nnc2c3ccccc3[NH]c2c1c1ccccc1"                                                                       
GJN InChI            InChI                1.03  "InChI=1S/C16H12N4/c17-16-13(10-6-2-1-3-7-10)15-14(19-20-16)11-8-4-5-9-12(11)18-15/h1-9,18H,(H2,17,20)" 
GJN InChIKey         InChI                1.03  DHDZFJQQXROKLC-UHFFFAOYSA-N                                                                             
GJN SMILES_CANONICAL CACTVS               3.385 "Nc1nnc2c([nH]c3ccccc23)c1c4ccccc4"                                                                     
GJN SMILES           CACTVS               3.385 "Nc1nnc2c([nH]c3ccccc23)c1c4ccccc4"                                                                     
GJN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c3c(c4ccccc4[nH]3)nnc2N"                                                                   
GJN SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c3c(c4ccccc4[nH]3)nnc2N"                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
GJN "SYSTEMATIC NAME" ACDLabs              12.01 "4-phenyl-5H-pyridazino[4,3-b]indol-3-amine"    
GJN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-phenyl-5~{H}-pyridazino[4,3-b]indol-3-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 
GJN "Create component" 2022-01-03 RCSB 
GJN "Initial release"  2022-08-17 RCSB 
# 
