data_QN6
# 
_chem_comp.id                                    QN6 
_chem_comp.name                                  "(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H25 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-08 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        347.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QN6 
_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        7FX8 
_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 
QN6 C01 C1  C 0 1 Y N N 2.113  5.081 18.855 1.947  1.539  -0.113 C01 QN6 1  
QN6 C02 C2  C 0 1 Y N N 3.217  5.857 19.327 0.540  1.085  -0.015 C02 QN6 2  
QN6 C05 C3  C 0 1 Y N N 3.868  6.333 16.998 1.344  -1.262 0.348  C05 QN6 3  
QN6 C06 C4  C 0 1 Y N N 5.089  7.341 18.996 -1.081 -0.661 0.315  C06 QN6 4  
QN6 C07 C5  C 0 1 N N N 5.985  8.127 18.052 -1.440 -2.103 0.566  C07 QN6 5  
QN6 C10 C6  C 0 1 Y N N -0.009 5.020 17.689 3.693  2.657  -1.324 C10 QN6 6  
QN6 C11 C7  C 0 1 Y N N -0.102 3.672 17.916 4.577  2.385  -0.296 C11 QN6 7  
QN6 C13 C8  C 0 1 Y N N 2.004  3.725 19.129 2.845  1.263  0.918  C13 QN6 8  
QN6 C15 C9  C 0 1 N N N 8.171  8.505 16.986 -0.371 -2.676 -1.618 C15 QN6 9  
QN6 C16 C10 C 0 1 Y N N 4.322  6.703 21.215 -1.723 1.609  -0.058 C16 QN6 10 
QN6 C17 C11 C 0 1 Y N N 5.199  7.436 20.408 -2.076 0.302  0.181  C17 QN6 11 
QN6 C18 C12 C 0 1 N N N 6.240  8.313 21.086 -3.503 -0.160 0.345  C18 QN6 12 
QN6 C19 C13 C 0 1 N N N 7.312  7.529 21.888 -4.467 0.705  -0.465 C19 QN6 13 
QN6 C20 C14 C 0 1 N N N 6.856  7.102 23.263 -4.958 1.848  0.425  C20 QN6 14 
QN6 C21 C15 C 0 1 N N N 5.659  6.171 23.311 -3.773 2.700  0.869  C21 QN6 15 
QN6 C22 C16 C 0 1 N N N 4.386  6.723 22.696 -2.743 2.701  -0.258 C22 QN6 16 
QN6 C03 C17 C 0 1 Y N N 4.083  6.523 18.462 0.255  -0.271 0.215  C03 QN6 17 
QN6 N04 N1  N 0 1 Y N N 3.381  5.902 20.700 -0.444 1.958  -0.139 N04 QN6 18 
QN6 C08 C18 C 0 1 N N N 7.386  7.541 17.872 -1.638 -2.820 -0.771 C08 QN6 19 
QN6 C09 C19 C 0 1 Y N N 1.069  5.738 18.148 2.381  2.237  -1.239 C09 QN6 20 
QN6 C12 C20 C 0 1 Y N N 0.942  3.020 18.639 4.154  1.688  0.822  C12 QN6 21 
QN6 C14 C21 C 0 1 N N N 7.357  6.145 17.259 -1.917 -4.303 -0.519 C14 QN6 22 
QN6 N23 N2  N 0 1 Y N N 4.109  5.187 16.346 2.628  -1.001 0.478  N23 QN6 23 
QN6 N24 N3  N 0 1 Y N N 3.714  5.422 15.080 3.301  -2.090 0.575  N24 QN6 24 
QN6 N25 N4  N 0 1 Y N N 3.241  6.659 14.998 2.515  -3.110 0.515  N25 QN6 25 
QN6 N26 N5  N 0 1 Y N N 3.308  7.253 16.209 1.209  -2.612 0.365  N26 QN6 26 
QN6 H27 H1  H 0 1 N N N 5.498  8.162 17.066 -0.637 -2.587 1.122  H27 QN6 27 
QN6 H28 H2  H 0 1 N N N 6.088  9.148 18.447 -2.363 -2.153 1.144  H28 QN6 28 
QN6 H31 H3  H 0 1 N N N -0.792 5.524 17.143 4.029  3.201  -2.194 H31 QN6 29 
QN6 H32 H4  H 0 1 N N N -0.951 3.112 17.554 5.602  2.718  -0.366 H32 QN6 30 
QN6 H34 H5  H 0 1 N N N 2.755  3.230 19.727 2.515  0.719  1.791  H34 QN6 31 
QN6 H40 H6  H 0 1 N N N 9.189  8.117 16.833 0.425  -3.283 -1.187 H40 QN6 32 
QN6 H38 H7  H 0 1 N N N 7.666  8.603 16.014 -0.575 -3.013 -2.635 H38 QN6 33 
QN6 H39 H8  H 0 1 N N N 8.224  9.490 17.473 -0.063 -1.631 -1.636 H39 QN6 34 
QN6 H42 H9  H 0 1 N N N 6.752  8.902 20.311 -3.584 -1.194 0.009  H42 QN6 35 
QN6 H41 H10 H 0 1 N N N 5.720  8.992 21.778 -3.776 -0.106 1.399  H41 QN6 36 
QN6 H43 H11 H 0 1 N N N 7.582  6.628 21.317 -3.951 1.114  -1.334 H43 QN6 37 
QN6 H44 H12 H 0 1 N N N 8.198  8.171 22.001 -5.316 0.103  -0.790 H44 QN6 38 
QN6 H45 H13 H 0 1 N N N 7.698  6.592 23.753 -5.661 2.466  -0.133 H45 QN6 39 
QN6 H46 H14 H 0 1 N N N 6.598  8.010 23.828 -5.457 1.435  1.302  H46 QN6 40 
QN6 H48 H15 H 0 1 N N N 5.924  5.248 22.774 -4.105 3.719  1.065  H48 QN6 41 
QN6 H47 H16 H 0 1 N N N 5.453  5.935 24.366 -3.330 2.276  1.770  H47 QN6 42 
QN6 H50 H17 H 0 1 N N N 4.278  7.767 23.024 -2.236 3.666  -0.275 H50 QN6 43 
QN6 H49 H18 H 0 1 N N N 3.542  6.130 23.078 -3.251 2.547  -1.209 H49 QN6 44 
QN6 H29 H19 H 0 1 N N N 7.875  7.486 18.856 -2.481 -2.376 -1.300 H29 QN6 45 
QN6 H30 H20 H 0 1 N N N 1.123  6.802 17.972 1.692  2.450  -2.043 H30 QN6 46 
QN6 H33 H21 H 0 1 N N N 0.891  1.953 18.801 4.849  1.478  1.621  H33 QN6 47 
QN6 H37 H22 H 0 1 N N N 8.385  5.770 17.151 -2.819 -4.405 0.084  H37 QN6 48 
QN6 H36 H23 H 0 1 N N N 6.787  5.469 17.914 -2.057 -4.813 -1.472 H36 QN6 49 
QN6 H35 H24 H 0 1 N N N 6.877  6.189 16.270 -1.074 -4.747 0.010  H35 QN6 50 
QN6 H51 H25 H 0 1 N N N 3.007  8.173 16.458 0.389  -3.123 0.290  H51 QN6 51 
# 
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 
QN6 C01 C02 SING N N 1  
QN6 C02 C03 DOUB Y N 2  
QN6 C02 N04 SING Y N 3  
QN6 C03 C05 SING N N 4  
QN6 C03 C06 SING Y N 5  
QN6 C06 C07 SING N N 6  
QN6 C07 C08 SING N N 7  
QN6 C01 C09 DOUB Y N 8  
QN6 C09 C10 SING Y N 9  
QN6 C10 C11 DOUB Y N 10 
QN6 C11 C12 SING Y N 11 
QN6 C01 C13 SING Y N 12 
QN6 C12 C13 DOUB Y N 13 
QN6 C08 C14 SING N N 14 
QN6 C08 C15 SING N N 15 
QN6 N04 C16 DOUB Y N 16 
QN6 C06 C17 DOUB Y N 17 
QN6 C16 C17 SING Y N 18 
QN6 C17 C18 SING N N 19 
QN6 C18 C19 SING N N 20 
QN6 C19 C20 SING N N 21 
QN6 C20 C21 SING N N 22 
QN6 C16 C22 SING N N 23 
QN6 C21 C22 SING N N 24 
QN6 C05 N23 DOUB Y N 25 
QN6 N23 N24 SING Y N 26 
QN6 N24 N25 DOUB Y N 27 
QN6 C05 N26 SING Y N 28 
QN6 N25 N26 SING Y N 29 
QN6 C07 H27 SING N N 30 
QN6 C07 H28 SING N N 31 
QN6 C10 H31 SING N N 32 
QN6 C11 H32 SING N N 33 
QN6 C13 H34 SING N N 34 
QN6 C15 H40 SING N N 35 
QN6 C15 H38 SING N N 36 
QN6 C15 H39 SING N N 37 
QN6 C18 H42 SING N N 38 
QN6 C18 H41 SING N N 39 
QN6 C19 H43 SING N N 40 
QN6 C19 H44 SING N N 41 
QN6 C20 H45 SING N N 42 
QN6 C20 H46 SING N N 43 
QN6 C21 H48 SING N N 44 
QN6 C21 H47 SING N N 45 
QN6 C22 H50 SING N N 46 
QN6 C22 H49 SING N N 47 
QN6 C08 H29 SING N N 48 
QN6 C09 H30 SING N N 49 
QN6 C12 H33 SING N N 50 
QN6 C14 H37 SING N N 51 
QN6 C14 H36 SING N N 52 
QN6 C14 H35 SING N N 53 
QN6 N26 H51 SING N N 54 
# 
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 
QN6 SMILES           ACDLabs              12.01 "CC(C)Cc1c(c(nc2CCCCCc21)c1ccccc1)c1nnn[NH]1"                                                                                                             
QN6 InChI            InChI                1.06  "InChI=1S/C21H25N5/c1-14(2)13-17-16-11-7-4-8-12-18(16)22-20(15-9-5-3-6-10-15)19(17)21-23-25-26-24-21/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H,23,24,25,26)" 
QN6 InChIKey         InChI                1.06  SNCJTVVWAYOASG-UHFFFAOYSA-N                                                                                                                               
QN6 SMILES_CANONICAL CACTVS               3.385 "CC(C)Cc1c2CCCCCc2nc(c3ccccc3)c1c4[nH]nnn4"                                                                                                               
QN6 SMILES           CACTVS               3.385 "CC(C)Cc1c2CCCCCc2nc(c3ccccc3)c1c4[nH]nnn4"                                                                                                               
QN6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Cc1c2c(nc(c1c3[nH]nnn3)c4ccccc4)CCCCC2"                                                                                                             
QN6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Cc1c2c(nc(c1c3[nH]nnn3)c4ccccc4)CCCCC2"                                                                                                             
# 
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 
QN6 "SYSTEMATIC NAME" ACDLabs              12.01 "(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine"          
QN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(2-methylpropyl)-2-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-6,7,8,9-tetrahydro-5~{H}-cyclohepta[b]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QN6 "Create component" 2023-05-08 RCSB 
QN6 "Initial release"  2023-06-14 RCSB 
# 
