data_A1H6H
# 
_chem_comp.id                                    A1H6H 
_chem_comp.name                                  "5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H33 Cl N4 O3 S" 
_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                        565.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6H 
_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        9EPV 
_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 
A1H6H C36 C1  C  0 1 Y N N N N N 33.857 -5.419 0.161  7.729  2.622  2.467  C36 A1H6H 1  
A1H6H C35 C2  C  0 1 Y N N N N N 35.068 -4.840 0.514  6.799  1.759  1.925  C35 A1H6H 2  
A1H6H C38 C3  C  0 1 Y N N N N N 34.902 -6.506 -1.694 9.257  2.107  0.691  C38 A1H6H 3  
A1H6H C34 C4  C  0 1 Y N N N N N 36.224 -5.085 -0.236 7.100  1.057  0.759  C34 A1H6H 4  
A1H6H C33 C5  C  0 1 Y N N N N N 37.493 -4.342 0.023  6.103  0.127  0.172  C33 A1H6H 5  
A1H6H C32 C6  C  0 1 Y N N N N N 38.187 -3.871 -1.086 5.481  -0.828 0.973  C32 A1H6H 6  
A1H6H C31 C7  C  0 1 Y N N N N N 39.329 -3.104 -0.941 4.555  -1.690 0.421  C31 A1H6H 7  
A1H6H C24 C8  C  0 1 Y N N N N N 46.059 4.501  -6.025 -5.846 1.035  -0.094 C24 A1H6H 8  
A1H6H C25 C9  C  0 1 Y N N N N N 46.665 4.120  -4.845 -5.319 -0.040 0.605  C25 A1H6H 9  
A1H6H C14 C10 C  0 1 Y N N N N N 46.208 4.685  -3.666 -4.196 0.133  1.389  C14 A1H6H 10 
A1H6H C15 C11 C  0 1 Y N N N N N 45.164 5.614  -3.651 -3.593 1.376  1.481  C15 A1H6H 11 
A1H6H C16 C12 C  0 1 Y N N N N N 44.557 5.986  -4.842 -4.110 2.453  0.788  C16 A1H6H 12 
A1H6H C11 C13 C  0 1 N N N N N N 44.780 3.379  -0.777 -1.013 -1.553 1.302  C11 A1H6H 13 
A1H6H C4  C14 C  0 1 Y N N N N N 39.830 -2.784 0.309  4.243  -1.607 -0.924 C4  A1H6H 14 
A1H6H C5  C15 C  0 1 N N N N N N 41.155 -2.086 0.447  3.231  -2.551 -1.520 C5  A1H6H 15 
A1H6H C2  C16 C  0 1 Y N N N N N 38.013 -4.015 1.295  5.782  0.210  -1.183 C2  A1H6H 16 
A1H6H CL1 CL1 CL 0 0 N N N N N N 37.366 -4.688 2.766  6.547  1.402  -2.187 CL1 A1H6H 17 
A1H6H C3  C17 C  0 1 Y N N N N N 39.152 -3.242 1.431  4.857  -0.661 -1.724 C3  A1H6H 18 
A1H6H N6  N1  N  0 1 N N N N N N 41.208 -0.798 -0.316 1.891  -1.957 -1.424 N6  A1H6H 19 
A1H6H C7  C18 C  0 1 N N N N N N 42.595 -0.529 -0.839 0.876  -2.852 -1.996 C7  A1H6H 20 
A1H6H C8  C19 C  0 1 N N N N N N 43.631 -0.252 0.213  -0.384 -2.119 -2.488 C8  A1H6H 21 
A1H6H C9  C20 C  0 1 N N N N N N 44.142 0.945  -0.615 -0.947 -2.307 -1.074 C9  A1H6H 22 
A1H6H C10 C21 C  0 1 N N N N N N 44.383 2.251  0.162  -0.596 -1.165 -0.122 C10 A1H6H 23 
A1H6H N12 N2  N  0 1 N N N N N N 45.981 2.979  -1.538 -2.421 -1.969 1.286  N12 A1H6H 24 
A1H6H S13 S1  S  0 1 N N N N N N 46.929 4.167  -2.152 -3.526 -1.234 2.277  S13 A1H6H 25 
A1H6H C17 C22 C  0 1 Y N N N N N 45.018 5.419  -6.029 -5.238 2.289  -0.002 C17 A1H6H 26 
A1H6H N18 N3  N  0 1 N N N N N N 44.691 5.650  -7.365 -5.980 3.155  -0.801 N18 A1H6H 27 
A1H6H C19 C23 C  0 1 N N N N N N 43.649 6.559  -7.840 -5.705 4.580  -1.005 C19 A1H6H 28 
A1H6H C20 C24 C  0 1 N N N N N N 45.505 4.898  -8.192 -6.992 2.461  -1.354 C20 A1H6H 29 
A1H6H N21 N4  N  0 1 N N N N N N 46.342 4.196  -7.361 -6.935 1.178  -0.951 N21 A1H6H 30 
A1H6H C22 C25 C  0 1 N N N N N N 47.383 3.284  -7.836 -7.865 0.115  -1.339 C22 A1H6H 31 
A1H6H O23 O1  O  0 1 N N N N N N 45.497 4.866  -9.411 -7.828 2.922  -2.108 O23 A1H6H 32 
A1H6H O26 O2  O  0 1 N N N N N N 46.827 5.271  -1.253 -2.790 -0.686 3.362  O26 A1H6H 33 
A1H6H O27 O3  O  0 1 N N N N N N 48.204 3.580  -2.430 -4.590 -2.160 2.449  O27 A1H6H 34 
A1H6H C28 C26 C  0 1 N N N N N N 45.731 1.788  -2.372 -2.836 -3.046 0.377  C28 A1H6H 35 
A1H6H C29 C27 C  0 1 N N N N N N 45.388 0.626  -1.454 -2.431 -2.668 -1.052 C29 A1H6H 36 
A1H6H C30 C28 C  0 1 N N N N N N 42.806 0.911  -1.379 -0.020 -3.522 -0.940 C30 A1H6H 37 
A1H6H C37 C29 C  0 1 Y N N N N N 33.773 -6.251 -0.942 8.956  2.796  1.852  C37 A1H6H 38 
A1H6H C39 C30 C  0 1 Y N N N N N 36.118 -5.933 -1.348 8.339  1.232  0.147  C39 A1H6H 39 
A1H6H H1  H1  H  0 1 N N N N N N 32.975 -5.219 0.751  7.497  3.167  3.370  H1  A1H6H 40 
A1H6H H2  H2  H  0 1 N N N N N N 35.119 -4.193 1.377  5.840  1.627  2.404  H2  A1H6H 41 
A1H6H H3  H3  H  0 1 N N N N N N 34.839 -7.154 -2.555 10.218 2.243  0.218  H3  A1H6H 42 
A1H6H H4  H4  H  0 1 N N N N N N 37.829 -4.108 -2.077 5.723  -0.895 2.023  H4  A1H6H 43 
A1H6H H5  H5  H  0 1 N N N N N N 39.841 -2.747 -1.822 4.073  -2.431 1.041  H5  A1H6H 44 
A1H6H H6  H6  H  0 1 N N N N N N 47.472 3.402  -4.841 -5.787 -1.012 0.536  H6  A1H6H 45 
A1H6H H7  H7  H  0 1 N N N N N N 44.831 6.041  -2.716 -2.715 1.504  2.096  H7  A1H6H 46 
A1H6H H8  H8  H  0 1 N N N N N N 43.746 6.699  -4.849 -3.638 3.422  0.863  H8  A1H6H 47 
A1H6H H9  H9  H  0 1 N N N N N N 45.000 4.284  -0.192 -0.392 -2.377 1.653  H9  A1H6H 48 
A1H6H H10 H10 H  0 1 N N N N N N 43.954 3.585  -1.474 -0.890 -0.696 1.965  H10 A1H6H 49 
A1H6H H11 H11 H  0 1 N N N N N N 41.945 -2.752 0.070  3.474  -2.731 -2.567 H11 A1H6H 50 
A1H6H H12 H12 H  0 1 N N N N N N 41.332 -1.873 1.512  3.250  -3.495 -0.975 H12 A1H6H 51 
A1H6H H13 H13 H  0 1 N N N N N N 39.517 -2.993 2.417  4.610  -0.600 -2.774 H13 A1H6H 52 
A1H6H H14 H14 H  0 1 N N N N N N 40.937 -0.049 0.289  1.865  -1.051 -1.866 H14 A1H6H 53 
A1H6H H16 H16 H  0 1 N N N N N N 42.924 -1.288 -1.564 1.289  -3.548 -2.726 H16 A1H6H 54 
A1H6H H17 H17 H  0 1 N N N N N N 43.215 0.024  1.193  -0.207 -1.076 -2.753 H17 A1H6H 55 
A1H6H H18 H18 H  0 1 N N N N N N 44.369 -1.058 0.342  -0.934 -2.663 -3.256 H18 A1H6H 56 
A1H6H H19 H19 H  0 1 N N N N N N 45.189 2.091  0.893  -1.128 -0.263 -0.424 H19 A1H6H 57 
A1H6H H20 H20 H  0 1 N N N N N N 43.460 2.531  0.690  0.478  -0.984 -0.150 H20 A1H6H 58 
A1H6H H21 H21 H  0 1 N N N N N N 43.152 7.030  -6.979 -5.040 4.703  -1.860 H21 A1H6H 59 
A1H6H H22 H22 H  0 1 N N N N N N 44.102 7.337  -8.473 -6.640 5.107  -1.195 H22 A1H6H 60 
A1H6H H23 H23 H  0 1 N N N N N N 42.909 5.994  -8.426 -5.231 4.990  -0.114 H23 A1H6H 61 
A1H6H H24 H24 H  0 1 N N N N N N 47.911 2.849  -6.975 -8.620 0.521  -2.012 H24 A1H6H 62 
A1H6H H25 H25 H  0 1 N N N N N N 46.923 2.479  -8.428 -7.317 -0.680 -1.845 H25 A1H6H 63 
A1H6H H26 H26 H  0 1 N N N N N N 48.097 3.838  -8.463 -8.349 -0.288 -0.449 H26 A1H6H 64 
A1H6H H27 H27 H  0 1 N N N N N N 44.891 1.982  -3.056 -2.343 -3.975 0.663  H27 A1H6H 65 
A1H6H H28 H28 H  0 1 N N N N N N 46.631 1.547  -2.956 -3.917 -3.172 0.430  H28 A1H6H 66 
A1H6H H29 H29 H  0 1 N N N N N N 45.194 -0.269 -2.063 -3.019 -1.812 -1.383 H29 A1H6H 67 
A1H6H H30 H30 H  0 1 N N N N N N 46.237 0.435  -0.781 -2.610 -3.513 -1.717 H30 A1H6H 68 
A1H6H H31 H31 H  0 1 N N N N N N 42.903 0.979  -2.473 -0.471 -4.455 -1.278 H31 A1H6H 69 
A1H6H H32 H32 H  0 1 N N N N N N 42.062 1.643  -1.031 0.449  -3.608 0.040  H32 A1H6H 70 
A1H6H H33 H33 H  0 1 N N N N N N 32.828 -6.699 -1.213 9.677  3.480  2.274  H33 A1H6H 71 
A1H6H H34 H34 H  0 1 N N N N N N 36.994 -6.143 -1.943 8.575  0.694  -0.759 H34 A1H6H 72 
# 
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 
A1H6H O23 C20 DOUB N N 1  
A1H6H C20 N18 SING N N 2  
A1H6H C20 N21 SING N N 3  
A1H6H C19 N18 SING N N 4  
A1H6H C22 N21 SING N N 5  
A1H6H N18 C17 SING N N 6  
A1H6H N21 C24 SING N N 7  
A1H6H C17 C24 DOUB Y N 8  
A1H6H C17 C16 SING Y N 9  
A1H6H C24 C25 SING Y N 10 
A1H6H C25 C14 DOUB Y N 11 
A1H6H C16 C15 DOUB Y N 12 
A1H6H C14 C15 SING Y N 13 
A1H6H C14 S13 SING N N 14 
A1H6H O27 S13 DOUB N N 15 
A1H6H C28 N12 SING N N 16 
A1H6H C28 C29 SING N N 17 
A1H6H S13 N12 SING N N 18 
A1H6H S13 O26 DOUB N N 19 
A1H6H C38 C39 DOUB Y N 20 
A1H6H C38 C37 SING Y N 21 
A1H6H N12 C11 SING N N 22 
A1H6H C29 C9  SING N N 23 
A1H6H C30 C7  SING N N 24 
A1H6H C30 C9  SING N N 25 
A1H6H C39 C34 SING Y N 26 
A1H6H C32 C31 DOUB Y N 27 
A1H6H C32 C33 SING Y N 28 
A1H6H C37 C36 DOUB Y N 29 
A1H6H C31 C4  SING Y N 30 
A1H6H C7  N6  SING N N 31 
A1H6H C7  C8  SING N N 32 
A1H6H C11 C10 SING N N 33 
A1H6H C9  C10 SING N N 34 
A1H6H C9  C8  SING N N 35 
A1H6H N6  C5  SING N N 36 
A1H6H C34 C33 SING N N 37 
A1H6H C34 C35 DOUB Y N 38 
A1H6H C33 C2  DOUB Y N 39 
A1H6H C36 C35 SING Y N 40 
A1H6H C4  C5  SING N N 41 
A1H6H C4  C3  DOUB Y N 42 
A1H6H C2  C3  SING Y N 43 
A1H6H C2  CL1 SING N N 44 
A1H6H C36 H1  SING N N 45 
A1H6H C35 H2  SING N N 46 
A1H6H C38 H3  SING N N 47 
A1H6H C32 H4  SING N N 48 
A1H6H C31 H5  SING N N 49 
A1H6H C25 H6  SING N N 50 
A1H6H C15 H7  SING N N 51 
A1H6H C16 H8  SING N N 52 
A1H6H C11 H9  SING N N 53 
A1H6H C11 H10 SING N N 54 
A1H6H C5  H11 SING N N 55 
A1H6H C5  H12 SING N N 56 
A1H6H C3  H13 SING N N 57 
A1H6H N6  H14 SING N N 58 
A1H6H C7  H16 SING N N 59 
A1H6H C8  H17 SING N N 60 
A1H6H C8  H18 SING N N 61 
A1H6H C10 H19 SING N N 62 
A1H6H C10 H20 SING N N 63 
A1H6H C19 H21 SING N N 64 
A1H6H C19 H22 SING N N 65 
A1H6H C19 H23 SING N N 66 
A1H6H C22 H24 SING N N 67 
A1H6H C22 H25 SING N N 68 
A1H6H C22 H26 SING N N 69 
A1H6H C28 H27 SING N N 70 
A1H6H C28 H28 SING N N 71 
A1H6H C29 H29 SING N N 72 
A1H6H C29 H30 SING N N 73 
A1H6H C30 H31 SING N N 74 
A1H6H C30 H32 SING N N 75 
A1H6H C37 H33 SING N N 76 
A1H6H C39 H34 SING N N 77 
# 
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 
A1H6H InChI            InChI                1.06  "InChI=1S/C30H33ClN4O3S/c1-33-27-11-9-24(17-28(27)34(2)29(33)36)39(37,38)35-14-12-30(13-15-35)18-23(19-30)32-20-21-8-10-25(26(31)16-21)22-6-4-3-5-7-22/h3-11,16-17,23,32H,12-15,18-20H2,1-2H3" 
A1H6H InChIKey         InChI                1.06  VXLVVZOFGXUTDP-UHFFFAOYSA-N                                                                                                                                                                    
A1H6H SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6"                                                                                                                  
A1H6H SMILES           CACTVS               3.385 "CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6"                                                                                                                  
A1H6H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2N(C1=O)C)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6"                                                                                                                      
A1H6H SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2N(C1=O)C)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H6H 
_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        "5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6H "Create component" 2024-03-20 PDBE 
A1H6H "Initial release"  2024-05-01 RCSB 
# 
