data_A1H6I
# 
_chem_comp.id                                    A1H6I 
_chem_comp.name                                  "~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H30 Cl N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-20 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        540.140 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6I 
_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        9EPZ 
_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 
A1H6I C4  C1  C  0 1 Y N N N N N 3.717  -38.235 -2.060 -4.504  1.571  -0.287 C4  A1H6I 1  
A1H6I C5  C2  C  0 1 N N N N N N 3.198  -39.619 -2.338 -3.207  2.303  -0.519 C5  A1H6I 2  
A1H6I C7  C3  C  0 1 N N N N N N 1.672  -41.261 -1.257 -0.871  2.395  0.111  C7  A1H6I 3  
A1H6I C8  C4  C  0 1 N N N N N N 0.738  -41.998 -2.192 0.200   1.747  0.991  C8  A1H6I 4  
A1H6I C10 C5  C  0 1 N N N N N N -1.665 -42.696 -2.000 2.576   1.900  1.751  C10 A1H6I 5  
A1H6I C15 C6  C  0 1 Y N N N N N -3.341 -45.518 2.436  5.852   -0.590 0.557  C15 A1H6I 6  
A1H6I C22 C7  C  0 1 Y N N N N N -5.515 -43.742 2.480  5.191   -1.601 -1.941 C22 A1H6I 7  
A1H6I C26 C8  C  0 1 N N N N N N -0.896 -44.825 -0.204 3.328   3.000  -0.874 C26 A1H6I 8  
A1H6I C2  C9  C  0 1 Y N N N N N 4.501  -36.122 -2.894 -6.009  -0.204 -0.852 C2  A1H6I 9  
A1H6I C3  C10 C  0 1 Y N N N N N 3.829  -37.314 -3.090 -4.824  0.473  -1.064 C3  A1H6I 10 
A1H6I C9  C11 C  0 1 N N N N N N -0.282 -42.743 -1.368 1.535   2.465  0.781  C9  A1H6I 11 
A1H6I C11 C12 C  0 1 N N N N N N -2.655 -43.342 -1.048 3.901   2.644  1.563  C11 A1H6I 12 
A1H6I C14 C13 C  0 1 Y N N N N N -3.977 -45.134 1.258  5.639   0.258  -0.507 C14 A1H6I 13 
A1H6I C16 C14 C  0 1 Y N N N N N -3.814 -44.997 3.630  5.736   -1.967 0.382  C16 A1H6I 14 
A1H6I C18 C15 C  0 1 Y N N N N N -4.545 -44.272 5.849  5.577   -4.429 0.263  C18 A1H6I 15 
A1H6I C23 C16 C  0 1 Y N N N N N -5.058 -44.252 1.274  5.309   -0.257 -1.752 C23 A1H6I 16 
A1H6I S17 S1  S  0 1 Y N N N N N -3.283 -45.326 5.248  5.942   -3.312 1.500  S17 A1H6I 17 
A1H6I CL1 CL1 CL 0 0 N N N N N N 4.739  -35.113 -4.287 -6.406  -1.589 -1.821 CL1 A1H6I 18 
A1H6I N6  N1  N  0 1 N N N N N N 1.866  -39.861 -1.708 -2.152  1.706  0.312  N6  A1H6I 19 
A1H6I N12 N2  N  0 1 N N N N N N -2.239 -44.737 -0.812 4.290   2.566  0.148  N12 A1H6I 20 
A1H6I S13 S2  S  0 1 N N N N N N -3.395 -45.767 -0.286 5.784   2.000  -0.286 S13 A1H6I 21 
A1H6I C19 C17 C  0 1 N N N N N N -4.789 -44.164 7.308  5.544   -5.923 0.452  C19 A1H6I 22 
A1H6I N20 N3  N  0 1 Y N N N N N -5.294 -43.717 4.951  5.331   -3.838 -0.845 N20 A1H6I 23 
A1H6I C21 C18 C  0 1 Y N N N N N -4.898 -44.114 3.669  5.398   -2.493 -0.870 C21 A1H6I 24 
A1H6I O24 O1  O  0 1 N N N N N N -2.756 -47.024 -0.038 6.629   2.193  0.840  O24 A1H6I 25 
A1H6I O25 O2  O  0 1 N N N N N N -4.463 -45.689 -1.231 6.063   2.545  -1.569 O25 A1H6I 26 
A1H6I C27 C19 C  0 1 N N N N N N 0.125  -44.194 -1.148 2.009   2.251  -0.658 C27 A1H6I 27 
A1H6I C28 C20 C  0 1 Y N N N N N 4.273  -37.918 -0.827 -5.366  1.997  0.707  C28 A1H6I 28 
A1H6I C29 C21 C  0 1 Y N N N N N 4.944  -36.721 -0.622 -6.555  1.331  0.926  C29 A1H6I 29 
A1H6I C30 C22 C  0 1 Y N N N N N 5.072  -35.791 -1.652 -6.887  0.228  0.143  C30 A1H6I 30 
A1H6I C31 C23 C  0 1 Y N N N N N 5.813  -34.527 -1.372 -8.161  -0.495 0.376  C31 A1H6I 31 
A1H6I C32 C24 C  0 1 Y N N N N N 5.363  -33.298 -1.867 -9.005  -0.788 -0.694 C32 A1H6I 32 
A1H6I C33 C25 C  0 1 Y N N N N N 6.058  -32.131 -1.601 -10.189 -1.461 -0.471 C33 A1H6I 33 
A1H6I C34 C26 C  0 1 Y N N N N N 7.209  -32.164 -0.842 -10.540 -1.843 0.811  C34 A1H6I 34 
A1H6I C35 C27 C  0 1 Y N N N N N 7.670  -33.368 -0.345 -9.707  -1.555 1.877  C35 A1H6I 35 
A1H6I C36 C28 C  0 1 Y N N N N N 6.981  -34.541 -0.606 -8.517  -0.888 1.665  C36 A1H6I 36 
A1H6I H1  H1  H  0 1 N N N N N N 3.104  -39.750 -3.426 -2.929  2.224  -1.570 H1  A1H6I 37 
A1H6I H2  H2  H  0 1 N N N N N N 3.916  -40.352 -1.941 -3.329  3.352  -0.253 H2  A1H6I 38 
A1H6I H3  H3  H  0 1 N N N N N N 1.242  -41.258 -0.245 -0.976  3.446  0.382  H3  A1H6I 39 
A1H6I H4  H4  H  0 1 N N N N N N 2.645  -41.773 -1.240 -0.576  2.318  -0.936 H4  A1H6I 40 
A1H6I H5  H5  H  0 1 N N N N N N 1.312  -42.710 -2.803 -0.094  1.825  2.037  H5  A1H6I 41 
A1H6I H6  H6  H  0 1 N N N N N N 0.228  -41.278 -2.849 0.306   0.697  0.720  H6  A1H6I 42 
A1H6I H7  H7  H  0 1 N N N N N N -1.954 -41.650 -2.182 2.227   2.031  2.776  H7  A1H6I 43 
A1H6I H8  H8  H  0 1 N N N N N N -1.656 -43.245 -2.953 2.722   0.838  1.549  H8  A1H6I 44 
A1H6I H9  H9  H  0 1 N N N N N N -2.505 -46.201 2.420  6.113   -0.188 1.525  H9  A1H6I 45 
A1H6I H10 H10 H  0 1 N N N N N N -6.349 -43.056 2.495  4.930   -1.985 -2.916 H10 A1H6I 46 
A1H6I H11 H11 H  0 1 N N N N N N -0.637 -45.881 -0.035 3.158   4.073  -0.784 H11 A1H6I 47 
A1H6I H12 H12 H  0 1 N N N N N N -0.891 -44.288 0.756  3.720   2.774  -1.865 H12 A1H6I 48 
A1H6I H13 H13 H  0 1 N N N N N N 3.388  -37.529 -4.052 -4.147  0.145  -1.839 H13 A1H6I 49 
A1H6I H14 H14 H  0 1 N N N N N N -0.344 -42.257 -0.383 1.407   3.531  0.967  H14 A1H6I 50 
A1H6I H15 H15 H  0 1 N N N N N N -2.666 -42.792 -0.095 3.778   3.688  1.851  H15 A1H6I 51 
A1H6I H16 H16 H  0 1 N N N N N N -3.661 -43.325 -1.492 4.671   2.181  2.179  H16 A1H6I 52 
A1H6I H17 H17 H  0 1 N N N N N N -5.538 -43.967 0.349  5.144   0.415  -2.581 H17 A1H6I 53 
A1H6I H18 H18 H  0 1 N N N N N N 1.776  -39.258 -0.916 -2.415  1.708  1.286  H18 A1H6I 54 
A1H6I H20 H20 H  0 1 N N N N N N -5.685 -43.552 7.486  4.541   -6.231 0.745  H20 A1H6I 55 
A1H6I H21 H21 H  0 1 N N N N N N -4.942 -45.169 7.729  5.817   -6.414 -0.482 H21 A1H6I 56 
A1H6I H22 H22 H  0 1 N N N N N N -3.921 -43.692 7.791  6.252   -6.206 1.231  H22 A1H6I 57 
A1H6I H23 H23 H  0 1 N N N N N N 0.130  -44.731 -2.108 1.256   2.633  -1.349 H23 A1H6I 58 
A1H6I H24 H24 H  0 1 N N N N N N 1.128  -44.238 -0.698 2.161   1.187  -0.837 H24 A1H6I 59 
A1H6I H25 H25 H  0 1 N N N N N N 4.181  -38.619 -0.010 -5.108  2.853  1.314  H25 A1H6I 60 
A1H6I H26 H26 H  0 1 N N N N N N 5.372  -36.508 0.346  -7.227  1.664  1.703  H26 A1H6I 61 
A1H6I H27 H27 H  0 1 N N N N N N 4.463  -33.260 -2.463 -8.733  -0.489 -1.695 H27 A1H6I 62 
A1H6I H28 H28 H  0 1 N N N N N N 5.697  -31.190 -1.990 -10.844 -1.688 -1.300 H28 A1H6I 63 
A1H6I H29 H29 H  0 1 N N N N N N 7.749  -31.251 -0.637 -11.468 -2.369 0.981  H29 A1H6I 64 
A1H6I H30 H30 H  0 1 N N N N N N 8.571  -33.395 0.249  -9.986  -1.855 2.876  H30 A1H6I 65 
A1H6I H31 H31 H  0 1 N N N N N N 7.351  -35.476 -0.213 -7.865  -0.668 2.497  H31 A1H6I 66 
# 
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 
A1H6I CL1 C2  SING N N 1  
A1H6I C3  C2  DOUB Y N 2  
A1H6I C3  C4  SING Y N 3  
A1H6I C2  C30 SING Y N 4  
A1H6I C5  C4  SING N N 5  
A1H6I C5  N6  SING N N 6  
A1H6I C8  C9  SING N N 7  
A1H6I C8  C7  SING N N 8  
A1H6I C4  C28 DOUB Y N 9  
A1H6I C10 C9  SING N N 10 
A1H6I C10 C11 SING N N 11 
A1H6I C32 C33 DOUB Y N 12 
A1H6I C32 C31 SING Y N 13 
A1H6I N6  C7  SING N N 14 
A1H6I C30 C31 SING N N 15 
A1H6I C30 C29 DOUB Y N 16 
A1H6I C33 C34 SING Y N 17 
A1H6I C31 C36 DOUB Y N 18 
A1H6I C9  C27 SING N N 19 
A1H6I O25 S13 DOUB N N 20 
A1H6I C27 C26 SING N N 21 
A1H6I C11 N12 SING N N 22 
A1H6I C34 C35 DOUB Y N 23 
A1H6I C28 C29 SING Y N 24 
A1H6I N12 S13 SING N N 25 
A1H6I N12 C26 SING N N 26 
A1H6I C36 C35 SING Y N 27 
A1H6I S13 O24 DOUB N N 28 
A1H6I S13 C14 SING N N 29 
A1H6I C14 C23 DOUB Y N 30 
A1H6I C14 C15 SING Y N 31 
A1H6I C23 C22 SING Y N 32 
A1H6I C15 C16 DOUB Y N 33 
A1H6I C22 C21 DOUB Y N 34 
A1H6I C16 C21 SING Y N 35 
A1H6I C16 S17 SING Y N 36 
A1H6I C21 N20 SING Y N 37 
A1H6I N20 C18 DOUB Y N 38 
A1H6I S17 C18 SING Y N 39 
A1H6I C18 C19 SING N N 40 
A1H6I C5  H1  SING N N 41 
A1H6I C5  H2  SING N N 42 
A1H6I C7  H3  SING N N 43 
A1H6I C7  H4  SING N N 44 
A1H6I C8  H5  SING N N 45 
A1H6I C8  H6  SING N N 46 
A1H6I C10 H7  SING N N 47 
A1H6I C10 H8  SING N N 48 
A1H6I C15 H9  SING N N 49 
A1H6I C22 H10 SING N N 50 
A1H6I C26 H11 SING N N 51 
A1H6I C26 H12 SING N N 52 
A1H6I C3  H13 SING N N 53 
A1H6I C9  H14 SING N N 54 
A1H6I C11 H15 SING N N 55 
A1H6I C11 H16 SING N N 56 
A1H6I C23 H17 SING N N 57 
A1H6I N6  H18 SING N N 58 
A1H6I C19 H20 SING N N 59 
A1H6I C19 H21 SING N N 60 
A1H6I C19 H22 SING N N 61 
A1H6I C27 H23 SING N N 62 
A1H6I C27 H24 SING N N 63 
A1H6I C28 H25 SING N N 64 
A1H6I C29 H26 SING N N 65 
A1H6I C32 H27 SING N N 66 
A1H6I C33 H28 SING N N 67 
A1H6I C34 H29 SING N N 68 
A1H6I C35 H30 SING N N 69 
A1H6I C36 H31 SING N N 70 
# 
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 
A1H6I InChI            InChI                1.06  "InChI=1S/C28H30ClN3O2S2/c1-20-31-27-10-8-24(18-28(27)35-20)36(33,34)32-15-12-21(13-16-32)11-14-30-19-22-7-9-25(26(29)17-22)23-5-3-2-4-6-23/h2-10,17-18,21,30H,11-16,19H2,1H3" 
A1H6I InChIKey         InChI                1.06  RRAQQFDWFGIGMQ-UHFFFAOYSA-N                                                                                                                                                    
A1H6I SMILES_CANONICAL CACTVS               3.385 "Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3"                                                                                                              
A1H6I SMILES           CACTVS               3.385 "Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3"                                                                                                              
A1H6I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5"                                                                                                                
A1H6I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1H6I 
_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        "~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6I "Create component" 2024-03-20 PDBE 
A1H6I "Initial release"  2024-05-01 RCSB 
# 
