data_SUX
# 
_chem_comp.id                                    SUX 
_chem_comp.name                                  "(3P)-2-[(2S)-oxolan-2-yl]-4-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 H23 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_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                        361.440 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SUX 
_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        7FXN 
_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 
SUX C01 C1  C 0 1 Y N N 6.407  6.892 18.738 -1.464 0.516  0.211  C01 SUX 1  
SUX C02 C2  C 0 1 Y N N 5.077  6.563 18.516 -0.439 -0.425 0.134  C02 SUX 2  
SUX C04 C3  C 0 1 Y N N 4.624  6.961 20.875 1.118  1.421  0.062  C04 SUX 3  
SUX C05 C4  C 0 1 Y N N 5.944  7.358 21.012 0.051  2.275  0.161  C05 SUX 4  
SUX C07 C5  C 0 1 N N N 3.755  6.964 22.081 2.550  1.880  -0.053 C07 SUX 5  
SUX C10 C6  C 0 1 N N N 6.575  6.738 23.395 1.117  4.281  -0.890 C10 SUX 6  
SUX C11 C7  C 0 1 N N N 6.513  7.819 22.332 0.214  3.771  0.237  C11 SUX 7  
SUX C13 C8  C 0 1 N N N 7.548  8.033 16.880 -3.487 -0.077 -1.144 C13 SUX 8  
SUX C15 C9  C 0 1 N N N 7.771  6.183 15.530 -5.068 0.769  0.503  C15 SUX 9  
SUX C17 C10 C 0 1 Y N N 4.567  6.221 17.163 -0.738 -1.873 0.132  C17 SUX 10 
SUX C22 C11 C 0 1 Y N N 2.818  5.979 19.422 2.018  -0.918 -0.029 C22 SUX 11 
SUX C23 C12 C 0 1 Y N N 1.797  6.703 18.867 2.276  -1.592 -1.222 C23 SUX 12 
SUX C24 C13 C 0 1 Y N N 0.523  6.146 18.723 3.333  -2.476 -1.297 C24 SUX 13 
SUX C25 C14 C 0 1 Y N N 0.264  4.850 19.054 4.135  -2.695 -0.192 C25 SUX 14 
SUX C26 C15 C 0 1 Y N N 1.290  4.121 19.625 3.884  -2.030 0.995  C26 SUX 15 
SUX C27 C16 C 0 1 Y N N 2.573  4.656 19.777 2.830  -1.143 1.082  C27 SUX 16 
SUX C03 C17 C 0 1 Y N N 4.185  6.531 19.613 0.888  0.037  0.056  C03 SUX 17 
SUX N06 N1  N 0 1 Y N N 6.844  7.295 19.987 -1.190 1.800  0.221  N06 SUX 18 
SUX C08 C18 C 0 1 N N N 4.141  5.999 23.152 2.766  3.217  0.655  C08 SUX 19 
SUX C09 C19 C 0 1 N N N 5.251  6.458 24.078 2.546  4.342  -0.357 C09 SUX 20 
SUX C12 C20 C 0 1 N N S 7.501  6.873 17.726 -2.898 0.056  0.278  C12 SUX 21 
SUX C14 C21 C 0 1 N N N 7.753  7.671 15.557 -4.947 0.403  -0.993 C14 SUX 22 
SUX O16 O1  O 0 1 N N N 7.416  5.698 16.809 -3.717 1.055  0.924  O16 SUX 23 
SUX N18 N2  N 0 1 Y N N 4.497  5.034 16.576 -1.931 -2.426 0.055  N18 SUX 24 
SUX N19 N3  N 0 1 Y N N 3.969  5.184 15.373 -1.835 -3.706 0.079  N19 SUX 25 
SUX N20 N4  N 0 1 Y N N 3.696  6.502 15.272 -0.600 -4.063 0.173  N20 SUX 26 
SUX N21 N5  N 0 1 Y N N 4.094  7.164 16.366 0.164  -2.883 0.205  N21 SUX 27 
SUX H29 H1  H 0 1 N N N 3.777  7.976 22.512 3.202  1.130  0.395  H29 SUX 28 
SUX H28 H2  H 0 1 N N N 2.730  6.724 21.761 2.806  1.989  -1.107 H28 SUX 29 
SUX H34 H3  H 0 1 N N N 7.299  7.050 24.162 1.069  3.598  -1.738 H34 SUX 30 
SUX H35 H4  H 0 1 N N N 6.921  5.808 22.921 0.795  5.275  -1.199 H35 SUX 31 
SUX H36 H5  H 0 1 N N N 7.534  8.189 22.157 -0.764 4.244  0.153  H36 SUX 32 
SUX H37 H6  H 0 1 N N N 5.885  8.639 22.710 0.657  4.035  1.197  H37 SUX 33 
SUX H40 H7  H 0 1 N N N 6.596  8.577 16.961 -2.946 0.561  -1.843 H40 SUX 34 
SUX H39 H8  H 0 1 N N N 8.372  8.685 17.207 -3.458 -1.115 -1.476 H39 SUX 35 
SUX H43 H9  H 0 1 N N N 7.050  5.818 14.784 -5.699 1.650  0.629  H43 SUX 36 
SUX H44 H10 H 0 1 N N N 8.780  5.831 15.268 -5.473 -0.070 1.070  H44 SUX 37 
SUX H46 H11 H 0 1 N N N 1.978  7.715 18.537 1.650  -1.422 -2.086 H46 SUX 38 
SUX H47 H12 H 0 1 N N N -0.278 6.760 18.339 3.534  -2.998 -2.221 H47 SUX 39 
SUX H48 H13 H 0 1 N N N -0.706 4.409 18.877 4.961  -3.388 -0.255 H48 SUX 40 
SUX H49 H14 H 0 1 N N N 1.096  3.113 19.962 4.513  -2.205 1.855  H49 SUX 41 
SUX H50 H15 H 0 1 N N N 3.372  4.044 20.169 2.635  -0.624 2.009  H50 SUX 42 
SUX H30 H16 H 0 1 N N N 3.250  5.799 23.765 2.055  3.316  1.475  H30 SUX 43 
SUX H31 H17 H 0 1 N N N 4.468  5.068 22.667 3.784  3.266  1.042  H31 SUX 44 
SUX H33 H18 H 0 1 N N N 4.921  7.382 24.576 3.246  4.229  -1.184 H33 SUX 45 
SUX H32 H19 H 0 1 N N N 5.414  5.673 24.832 2.711  5.304  0.129  H32 SUX 46 
SUX H38 H20 H 0 1 N N N 8.455  6.803 18.269 -2.967 -0.894 0.807  H38 SUX 47 
SUX H42 H21 H 0 1 N N N 6.937  8.054 14.926 -5.128 1.278  -1.616 H42 SUX 48 
SUX H41 H22 H 0 1 N N N 8.713  8.070 15.197 -5.641 -0.398 -1.247 H41 SUX 49 
SUX H45 H23 H 0 1 N N N 4.045  8.147 16.540 1.129  -2.808 0.268  H45 SUX 50 
# 
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 
SUX C01 C02 DOUB Y N 1  
SUX C02 C03 SING Y N 2  
SUX C03 C04 DOUB Y N 3  
SUX C04 C05 SING Y N 4  
SUX C01 N06 SING Y N 5  
SUX C05 N06 DOUB Y N 6  
SUX C04 C07 SING N N 7  
SUX C07 C08 SING N N 8  
SUX C08 C09 SING N N 9  
SUX C09 C10 SING N N 10 
SUX C05 C11 SING N N 11 
SUX C10 C11 SING N N 12 
SUX C01 C12 SING N N 13 
SUX C12 C13 SING N N 14 
SUX C13 C14 SING N N 15 
SUX C14 C15 SING N N 16 
SUX C12 O16 SING N N 17 
SUX C15 O16 SING N N 18 
SUX C02 C17 SING N N 19 
SUX C17 N18 DOUB Y N 20 
SUX N18 N19 SING Y N 21 
SUX N19 N20 DOUB Y N 22 
SUX C17 N21 SING Y N 23 
SUX N20 N21 SING Y N 24 
SUX C03 C22 SING N N 25 
SUX C22 C23 DOUB Y N 26 
SUX C23 C24 SING Y N 27 
SUX C24 C25 DOUB Y N 28 
SUX C25 C26 SING Y N 29 
SUX C22 C27 SING Y N 30 
SUX C26 C27 DOUB Y N 31 
SUX C07 H29 SING N N 32 
SUX C07 H28 SING N N 33 
SUX C10 H34 SING N N 34 
SUX C10 H35 SING N N 35 
SUX C11 H36 SING N N 36 
SUX C11 H37 SING N N 37 
SUX C13 H40 SING N N 38 
SUX C13 H39 SING N N 39 
SUX C15 H43 SING N N 40 
SUX C15 H44 SING N N 41 
SUX C23 H46 SING N N 42 
SUX C24 H47 SING N N 43 
SUX C25 H48 SING N N 44 
SUX C26 H49 SING N N 45 
SUX C27 H50 SING N N 46 
SUX C08 H30 SING N N 47 
SUX C08 H31 SING N N 48 
SUX C09 H33 SING N N 49 
SUX C09 H32 SING N N 50 
SUX C12 H38 SING N N 51 
SUX C14 H42 SING N N 52 
SUX C14 H41 SING N N 53 
SUX N21 H45 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 
SUX SMILES           ACDLabs              12.01 "C1CCCCc2c1nc(C1CCCO1)c(c1nnn[NH]1)c2c1ccccc1"                                                                                                                      
SUX InChI            InChI                1.06  "InChI=1S/C21H23N5O/c1-3-8-14(9-4-1)18-15-10-5-2-6-11-16(15)22-20(17-12-7-13-27-17)19(18)21-23-25-26-24-21/h1,3-4,8-9,17H,2,5-7,10-13H2,(H,23,24,25,26)/t17-/m0/s1" 
SUX InChIKey         InChI                1.06  SKRDIGRVKJJTFE-KRWDZBQOSA-N                                                                                                                                         
SUX SMILES_CANONICAL CACTVS               3.385 "C1CCc2nc([C@@H]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5"                                                                                                               
SUX SMILES           CACTVS               3.385 "C1CCc2nc([CH]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5"                                                                                                                 
SUX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)[C@@H]5CCCO5)CCCCC3"                                                                                                               
SUX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)C5CCCO5)CCCCC3"                                                                                                                    
# 
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 
SUX "SYSTEMATIC NAME" ACDLabs              12.01 "(3P)-2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine"             
SUX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2~{S})-oxolan-2-yl]-4-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 
SUX "Create component" 2023-05-09 RCSB 
SUX "Initial release"  2023-06-14 RCSB 
# 
