data_A1H4Y
# 
_chem_comp.id                                    A1H4Y 
_chem_comp.name                                  "(6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H37 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-19 
_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                        459.626 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4Y 
_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        8S1K 
_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 
A1H4Y C10 C1  C 0 1 Y N N N N N 17.871 -4.865 -21.140 0.255   -2.976 -1.196 C10 A1H4Y 1  
A1H4Y C11 C2  C 0 1 Y N N N N N 19.220 -4.911 -20.750 0.076   -4.344 -1.196 C11 A1H4Y 2  
A1H4Y C13 C3  C 0 1 Y N N N N N 19.067 -2.614 -20.035 -0.671  -4.259 1.082  C13 A1H4Y 3  
A1H4Y C19 C4  C 0 1 N N N N N N 12.310 -5.788 -19.511 3.579   1.486  -1.572 C19 A1H4Y 4  
A1H4Y C20 C5  C 0 1 N N N N N N 11.612 -5.741 -18.159 4.341   2.781  -1.951 C20 A1H4Y 5  
A1H4Y C21 C6  C 0 1 N N N N N N 11.896 -4.322 -17.695 3.388   3.896  -1.452 C21 A1H4Y 6  
A1H4Y C22 C7  C 0 1 N N N N N N 11.819 -3.446 -18.961 2.816   3.342  -0.131 C22 A1H4Y 7  
A1H4Y C23 C8  C 0 1 N N N N N N 10.833 -4.513 -21.035 3.829   1.296  0.925  C23 A1H4Y 8  
A1H4Y C25 C9  C 0 1 N N N N N N 16.570 -3.461 -23.766 -2.306  -0.521 0.167  C25 A1H4Y 9  
A1H4Y C26 C10 C 0 1 N N S N N N 16.077 -3.087 -25.170 -3.385  0.507  -0.168 C26 A1H4Y 10 
A1H4Y C27 C11 C 0 1 N N N N N N 14.914 -3.984 -25.530 -3.125  1.768  0.665  C27 A1H4Y 11 
A1H4Y C28 C12 C 0 1 N N N N N N 13.733 -3.687 -24.610 -1.860  2.442  0.140  C28 A1H4Y 12 
A1H4Y C1  C13 C 0 1 Y N N N N N 15.708 -3.736 -21.404 0.163   -0.770 -0.038 C1  A1H4Y 13 
A1H4Y C2  C14 C 0 1 Y N N N N N 15.441 -3.658 -22.790 -0.937  0.093  0.058  C2  A1H4Y 14 
A1H4Y C3  C15 C 0 1 Y N N N N N 14.118 -3.783 -23.183 -0.726  1.452  0.057  C3  A1H4Y 15 
A1H4Y N4  N1  N 0 1 Y N N N N N 13.104 -3.964 -22.322 0.507   1.941  -0.026 N4  A1H4Y 16 
A1H4Y C5  C16 C 0 1 Y N N N N N 13.336 -4.061 -21.007 1.573   1.178  -0.116 C5  A1H4Y 17 
A1H4Y C6  C17 C 0 1 Y N N N N N 14.664 -3.967 -20.500 1.451   -0.210 -0.128 C6  A1H4Y 18 
A1H4Y C7  C18 C 0 1 N N N N N N 12.106 -4.366 -20.157 2.938   1.810  -0.207 C7  A1H4Y 19 
A1H4Y C8  C19 C 0 1 Y N N N N N 15.005 -4.013 -19.117 2.647   -1.074 -0.232 C8  A1H4Y 20 
A1H4Y C9  C20 C 0 1 Y N N N N N 17.100 -3.677 -20.962 -0.026  -2.240 -0.045 C9  A1H4Y 21 
A1H4Y C12 C21 C 0 1 Y N N N N N 19.804 -3.781 -20.196 -0.386  -4.985 -0.061 C12 A1H4Y 22 
A1H4Y C14 C22 C 0 1 Y N N N N N 17.699 -2.561 -20.407 -0.486  -2.892 1.098  C14 A1H4Y 23 
A1H4Y N15 N2  N 0 1 Y N N N N N 15.331 -5.113 -18.388 2.693   -2.415 -0.033 N15 A1H4Y 24 
A1H4Y N16 N3  N 0 1 Y N N N N N 15.587 -4.689 -17.106 4.035   -2.773 -0.246 N16 A1H4Y 25 
A1H4Y N17 N4  N 0 1 Y N N N N N 15.412 -3.411 -17.070 4.669   -1.690 -0.541 N17 A1H4Y 26 
A1H4Y N18 N5  N 0 1 Y N N N N N 15.049 -2.936 -18.285 3.867   -0.688 -0.542 N18 A1H4Y 27 
A1H4Y O24 O1  O 0 1 N N N N N N 10.407 -3.229 -21.463 3.323   1.761  2.178  O24 A1H4Y 28 
A1H4Y C29 C23 C 0 1 N N N N N N 17.208 -3.213 -26.202 -4.763  -0.062 0.173  C29 A1H4Y 29 
A1H4Y C30 C24 C 0 1 N N N N N N 18.296 -2.128 -25.933 -5.846  0.920  -0.279 C30 A1H4Y 30 
A1H4Y C31 C25 C 0 1 N N N N N N 19.523 -2.800 -25.354 -7.225  0.351  0.062  C31 A1H4Y 31 
A1H4Y C32 C26 C 0 1 N N N N N N 20.684 -1.844 -25.167 -8.308  1.333  -0.391 C32 A1H4Y 32 
A1H4Y C33 C27 C 0 1 N N N N N N 21.749 -2.614 -24.390 -9.687  0.764  -0.049 C33 A1H4Y 33 
A1H4Y C34 C28 C 0 1 N N N N N N 9.567  -3.281 -22.572 4.087   1.336  3.308  C34 A1H4Y 34 
A1H4Y H35 H1  H 0 1 N N N N N N 17.412 -5.738 -21.579 0.615   -2.477 -2.083 H35 A1H4Y 35 
A1H4Y H36 H2  H 0 1 N N N N N N 19.796 -5.815 -20.880 0.297   -4.916 -2.086 H36 A1H4Y 36 
A1H4Y H38 H3  H 0 1 N N N N N N 19.542 -1.736 -19.622 -1.027  -4.765 1.967  H38 A1H4Y 37 
A1H4Y H42 H4  H 0 1 N N N N N N 11.859 -6.564 -20.147 2.810   1.266  -2.313 H42 A1H4Y 38 
A1H4Y H41 H5  H 0 1 N N N N N N 13.382 -5.998 -19.380 4.272   0.649  -1.482 H41 A1H4Y 39 
A1H4Y H44 H6  H 0 1 N N N N N N 10.531 -5.917 -18.263 5.298   2.832  -1.433 H44 A1H4Y 40 
A1H4Y H43 H7  H 0 1 N N N N N N 12.039 -6.480 -17.465 4.480   2.846  -3.030 H43 A1H4Y 41 
A1H4Y H46 H8  H 0 1 N N N N N N 11.143 -4.001 -16.960 3.941   4.818  -1.271 H46 A1H4Y 42 
A1H4Y H45 H9  H 0 1 N N N N N N 12.898 -4.259 -17.245 2.588   4.065  -2.173 H45 A1H4Y 43 
A1H4Y H48 H10 H 0 1 N N N N N N 12.570 -2.643 -18.912 3.392   3.720  0.714  H48 A1H4Y 44 
A1H4Y H47 H11 H 0 1 N N N N N N 10.816 -3.005 -19.055 1.770   3.629  -0.027 H47 A1H4Y 45 
A1H4Y H50 H12 H 0 1 N N N N N N 11.062 -5.136 -21.913 3.835   0.206  0.918  H50 A1H4Y 46 
A1H4Y H49 H13 H 0 1 N N N N N N 10.034 -4.988 -20.447 4.845   1.666  0.785  H49 A1H4Y 47 
A1H4Y H52 H14 H 0 1 N N N N N N 17.220 -2.655 -23.395 -2.458  -0.883 1.184  H52 A1H4Y 48 
A1H4Y H51 H15 H 0 1 N N N N N N 17.146 -4.396 -23.832 -2.380  -1.359 -0.527 H51 A1H4Y 49 
A1H4Y H53 H16 H 0 1 N N N N N N 15.731 -2.043 -25.154 -3.340  0.753  -1.229 H53 A1H4Y 50 
A1H4Y H55 H17 H 0 1 N N N N N N 14.620 -3.800 -26.574 -3.970  2.450  0.571  H55 A1H4Y 51 
A1H4Y H54 H18 H 0 1 N N N N N N 15.213 -5.036 -25.413 -2.987  1.493  1.711  H54 A1H4Y 52 
A1H4Y H56 H19 H 0 1 N N N N N N 12.931 -4.412 -24.813 -2.055  2.849  -0.853 H56 A1H4Y 53 
A1H4Y H57 H20 H 0 1 N N N N N N 13.368 -2.669 -24.814 -1.580  3.253  0.812  H57 A1H4Y 54 
A1H4Y H37 H21 H 0 1 N N N N N N 20.839 -3.809 -19.888 -0.525  -6.056 -0.066 H37 A1H4Y 55 
A1H4Y H39 H22 H 0 1 N N N N N N 17.129 -1.656 -20.258 -0.709  -2.326 1.991  H39 A1H4Y 56 
A1H4Y H40 H23 H 0 1 N N N N N N 15.376 -6.054 -18.722 1.957   -3.000 0.206  H40 A1H4Y 57 
A1H4Y H59 H24 H 0 1 N N N N N N 17.662 -4.212 -26.125 -4.900  -1.015 -0.339 H59 A1H4Y 58 
A1H4Y H58 H25 H 0 1 N N N N N N 16.797 -3.074 -27.213 -4.837  -0.214 1.250  H58 A1H4Y 59 
A1H4Y H61 H26 H 0 1 N N N N N N 18.559 -1.627 -26.876 -5.709  1.873  0.232  H61 A1H4Y 60 
A1H4Y H60 H27 H 0 1 N N N N N N 17.909 -1.386 -25.219 -5.772  1.072  -1.356 H60 A1H4Y 61 
A1H4Y H62 H28 H 0 1 N N N N N N 19.260 -3.229 -24.376 -7.362  -0.602 -0.450 H62 A1H4Y 62 
A1H4Y H63 H29 H 0 1 N N N N N N 19.837 -3.605 -26.035 -7.299  0.199  1.138  H63 A1H4Y 63 
A1H4Y H65 H30 H 0 1 N N N N N N 21.079 -1.528 -26.144 -8.171  2.286  0.121  H65 A1H4Y 64 
A1H4Y H64 H31 H 0 1 N N N N N N 20.362 -0.959 -24.598 -8.234  1.485  -1.467 H64 A1H4Y 65 
A1H4Y H66 H32 H 0 1 N N N N N N 22.622 -1.966 -24.223 -9.823  -0.189 -0.561 H66 A1H4Y 66 
A1H4Y H68 H33 H 0 1 N N N N N N 21.338 -2.931 -23.420 -9.761  0.612  1.027  H68 A1H4Y 67 
A1H4Y H67 H34 H 0 1 N N N N N N 22.055 -3.500 -24.966 -10.458 1.463  -0.372 H67 A1H4Y 68 
A1H4Y H69 H35 H 0 1 N N N N N N 9.271  -2.261 -22.856 4.098   0.246  3.350  H69 A1H4Y 69 
A1H4Y H71 H36 H 0 1 N N N N N N 10.096 -3.756 -23.411 5.108   1.706  3.217  H71 A1H4Y 70 
A1H4Y H70 H37 H 0 1 N N N N N N 8.670  -3.868 -22.325 3.638   1.729  4.220  H70 A1H4Y 71 
# 
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 
A1H4Y C1  C2  DOUB Y N 1  
A1H4Y C1  C6  SING Y N 2  
A1H4Y C1  C9  SING N N 3  
A1H4Y C2  C3  SING Y N 4  
A1H4Y C2  C25 SING N N 5  
A1H4Y C3  N4  DOUB Y N 6  
A1H4Y C3  C28 SING N N 7  
A1H4Y N4  C5  SING Y N 8  
A1H4Y C5  C6  DOUB Y N 9  
A1H4Y C5  C7  SING N N 10 
A1H4Y C6  C8  SING N N 11 
A1H4Y C7  C19 SING N N 12 
A1H4Y C7  C22 SING N N 13 
A1H4Y C7  C23 SING N N 14 
A1H4Y C8  N15 SING Y N 15 
A1H4Y C8  N18 DOUB Y N 16 
A1H4Y C9  C10 DOUB Y N 17 
A1H4Y C9  C14 SING Y N 18 
A1H4Y C10 C11 SING Y N 19 
A1H4Y C11 C12 DOUB Y N 20 
A1H4Y C12 C13 SING Y N 21 
A1H4Y C13 C14 DOUB Y N 22 
A1H4Y N15 N16 SING Y N 23 
A1H4Y N16 N17 DOUB Y N 24 
A1H4Y N17 N18 SING Y N 25 
A1H4Y C19 C20 SING N N 26 
A1H4Y C20 C21 SING N N 27 
A1H4Y C21 C22 SING N N 28 
A1H4Y C23 O24 SING N N 29 
A1H4Y O24 C34 SING N N 30 
A1H4Y C25 C26 SING N N 31 
A1H4Y C26 C27 SING N N 32 
A1H4Y C26 C29 SING N N 33 
A1H4Y C27 C28 SING N N 34 
A1H4Y C29 C30 SING N N 35 
A1H4Y C30 C31 SING N N 36 
A1H4Y C31 C32 SING N N 37 
A1H4Y C32 C33 SING N N 38 
A1H4Y C10 H35 SING N N 39 
A1H4Y C11 H36 SING N N 40 
A1H4Y C13 H38 SING N N 41 
A1H4Y C19 H42 SING N N 42 
A1H4Y C19 H41 SING N N 43 
A1H4Y C20 H44 SING N N 44 
A1H4Y C20 H43 SING N N 45 
A1H4Y C21 H46 SING N N 46 
A1H4Y C21 H45 SING N N 47 
A1H4Y C22 H48 SING N N 48 
A1H4Y C22 H47 SING N N 49 
A1H4Y C23 H50 SING N N 50 
A1H4Y C23 H49 SING N N 51 
A1H4Y C25 H52 SING N N 52 
A1H4Y C25 H51 SING N N 53 
A1H4Y C26 H53 SING N N 54 
A1H4Y C27 H55 SING N N 55 
A1H4Y C27 H54 SING N N 56 
A1H4Y C28 H56 SING N N 57 
A1H4Y C28 H57 SING N N 58 
A1H4Y C12 H37 SING N N 59 
A1H4Y C14 H39 SING N N 60 
A1H4Y N15 H40 SING N N 61 
A1H4Y C29 H59 SING N N 62 
A1H4Y C29 H58 SING N N 63 
A1H4Y C30 H61 SING N N 64 
A1H4Y C30 H60 SING N N 65 
A1H4Y C31 H62 SING N N 66 
A1H4Y C31 H63 SING N N 67 
A1H4Y C32 H65 SING N N 68 
A1H4Y C32 H64 SING N N 69 
A1H4Y C33 H66 SING N N 70 
A1H4Y C33 H68 SING N N 71 
A1H4Y C33 H67 SING N N 72 
A1H4Y C34 H69 SING N N 73 
A1H4Y C34 H71 SING N N 74 
A1H4Y C34 H70 SING N N 75 
# 
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 
A1H4Y InChI            InChI                1.06  "InChI=1S/C28H37N5O/c1-3-4-6-11-20-14-15-23-22(18-20)24(21-12-7-5-8-13-21)25(27-30-32-33-31-27)26(29-23)28(19-34-2)16-9-10-17-28/h5,7-8,12-13,20H,3-4,6,9-11,14-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1" 
A1H4Y InChIKey         InChI                1.06  OGYHUAQNUJEKHA-FQEVSTJZSA-N                                                                                                                                                                            
A1H4Y SMILES_CANONICAL CACTVS               3.385 "CCCCC[C@H]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC"                                                                                                                                          
A1H4Y SMILES           CACTVS               3.385 "CCCCC[CH]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC"                                                                                                                                           
A1H4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCC[C@H]1CCc2c(c(c(c(n2)C3(CCCC3)COC)c4[nH]nnn4)c5ccccc5)C1"                                                                                                                                        
A1H4Y SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCC1CCc2c(c(c(c(n2)C3(CCCC3)COC)c4[nH]nnn4)c5ccccc5)C1"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H4Y 
_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        "(6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H4Y "Create component" 2024-02-19 PDBE 
A1H4Y "Initial release"  2024-03-06 RCSB 
# 
