data_A1IHQ
# 
_chem_comp.id                                    A1IHQ 
_chem_comp.name                                  "carborane inhibitor" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 B10 Cl N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "carborane inhibitor" 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        470.964 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHQ 
_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        9FZV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IHQ C6  C1  C  0 1 Y N N N N N 0.660  -0.562 12.126 0.660  -0.562 12.126 C6  A1IHQ 1  
A1IHQ C2  C2  C  0 1 Y N N N N N 0.302  -1.669 11.354 0.302  -1.669 11.354 C2  A1IHQ 2  
A1IHQ C5  C3  C  0 1 N N N N N N 2.662  -8.228 10.897 2.662  -8.228 10.897 C5  A1IHQ 3  
A1IHQ C4  C4  C  0 1 N N S N N N 1.703  -3.585 11.705 1.703  -3.585 11.705 C4  A1IHQ 4  
A1IHQ CL1 CL1 CL 0 0 N N N N N N -3.749 -1.759 11.707 -3.749 -1.759 11.707 CL1 A1IHQ 5  
A1IHQ C12 C5  C  0 1 Y N N N N N -1.973 -1.293 11.863 -1.973 -1.293 11.863 C12 A1IHQ 6  
A1IHQ C10 C6  C  0 1 Y N N N N N -1.644 -0.187 12.655 -1.644 -0.187 12.655 C10 A1IHQ 7  
A1IHQ C9  C7  C  0 1 Y N N N N N -0.303 0.187  12.773 -0.303 0.187  12.773 C9  A1IHQ 8  
A1IHQ C14 C8  C  0 1 Y N N N N N -1.041 -2.074 11.223 -1.041 -2.074 11.223 C14 A1IHQ 9  
A1IHQ C15 C9  C  0 1 N N N N N N 1.377  -2.464 10.685 1.377  -2.464 10.685 C15 A1IHQ 10 
A1IHQ C11 C10 C  0 1 N N N N N N 2.672  -4.600 11.108 2.672  -4.600 11.108 C11 A1IHQ 11 
A1IHQ O1  O1  O  0 1 N N N N N N 3.896  -4.329 10.979 3.896  -4.329 10.979 O1  A1IHQ 12 
A1IHQ N3  N1  N  0 1 N N N N N N 2.125  -5.813 10.770 2.125  -5.813 10.770 N3  A1IHQ 13 
A1IHQ C1  C11 C  0 1 N N N N N N 2.922  -6.876 10.220 2.922  -6.876 10.220 C1  A1IHQ 14 
A1IHQ C3  C12 C  0 1 N N N N N N 3.918  -7.451 11.226 3.918  -7.451 11.226 C3  A1IHQ 15 
A1IHQ C8  C13 C  0 1 N N N N N N 3.245  -6.903 8.743  3.245  -6.903 8.743  C8  A1IHQ 16 
A1IHQ N2  N2  N  0 1 N N N N N N 3.892  -7.795 8.045  3.892  -7.795 8.045  N2  A1IHQ 17 
A1IHQ N1  N3  N  0 1 N N N N N N 2.412  -3.077 12.860 2.412  -3.077 12.860 N1  A1IHQ 18 
A1IHQ C13 C14 C  0 1 N N N N N N 2.409  -3.702 14.090 2.409  -3.702 14.090 C13 A1IHQ 19 
A1IHQ O2  O2  O  0 1 N N N N N N 1.746  -4.733 14.322 1.746  -4.733 14.322 O2  A1IHQ 20 
A1IHQ C7  C15 C  0 1 N N N N N N 3.255  -2.937 15.122 3.255  -2.937 15.122 C7  A1IHQ 21 
A1IHQ S1  S1  S  0 1 N N N N N N 4.733  -3.816 15.606 4.733  -3.816 15.606 S1  A1IHQ 22 
A1IHQ B7  B1  B  0 1 N N N N N N 5.536  -2.597 16.823 5.536  -2.597 16.823 B7  A1IHQ 23 
A1IHQ B10 B2  B  0 1 N N N N N N 4.765  -1.869 18.297 4.765  -1.869 18.297 B10 A1IHQ 24 
A1IHQ B1  B3  B  0 1 N N N N N N 6.066  -1.597 19.447 6.066  -1.597 19.447 B1  A1IHQ 25 
A1IHQ B3  B4  B  0 1 N N N N N N 6.121  -3.010 18.431 6.121  -3.010 18.431 B3  A1IHQ 26 
A1IHQ B5  B5  B  0 1 N N N N N N 5.433  -0.283 18.495 5.433  -0.283 18.495 B5  A1IHQ 27 
A1IHQ C17 C16 C  1 1 N N N N N N 7.155  -0.476 18.682 7.155  -0.476 18.682 C17 A1IHQ 28 
A1IHQ B8  B6  B  0 1 N N N N N N 5.041  -0.873 16.824 5.041  -0.873 16.824 B8  A1IHQ 29 
A1IHQ B9  B7  B  0 1 N N N N N N 6.670  -1.383 16.102 6.670  -1.383 16.102 B9  A1IHQ 30 
A1IHQ B2  B8  B  0 1 N N N N N N 6.555  0.028  17.159 6.555  0.028  17.159 B2  A1IHQ 31 
A1IHQ B4  B9  B  0 1 N N N N N N 7.993  -1.117 17.273 7.993  -1.117 17.273 B4  A1IHQ 32 
A1IHQ B6  B10 B  0 1 N N N N N N 7.321  -2.751 17.090 7.321  -2.751 17.090 B6  A1IHQ 33 
A1IHQ C16 C17 C  1 1 N N N N N N 7.554  -2.059 18.647 7.554  -2.059 18.647 C16 A1IHQ 34 
A1IHQ H1  H1  H  0 1 N N N N N N 1.701  -0.289 12.218 1.701  -0.289 12.218 H1  A1IHQ 35 
A1IHQ H2  H2  H  0 1 N N N N N N 1.862  -8.323 11.646 1.862  -8.323 11.646 H2  A1IHQ 36 
A1IHQ H3  H3  H  0 1 N N N N N N 2.728  -9.157 10.312 2.728  -9.157 10.312 H3  A1IHQ 37 
A1IHQ H4  H4  H  0 1 N N N N N N 0.773  -4.089 12.005 0.773  -4.089 12.005 H4  A1IHQ 38 
A1IHQ H5  H5  H  0 1 N N N N N N -2.415 0.369  13.167 -2.415 0.369  13.167 H5  A1IHQ 39 
A1IHQ H6  H6  H  0 1 N N N N N N -0.024 1.049  13.361 -0.024 1.049  13.361 H6  A1IHQ 40 
A1IHQ H7  H7  H  0 1 N N N N N N -1.322 -2.947 10.653 -1.322 -2.947 10.653 H7  A1IHQ 41 
A1IHQ H8  H8  H  0 1 N N N N N N 1.016  -2.890 9.737  1.016  -2.890 9.737  H8  A1IHQ 42 
A1IHQ H9  H9  H  0 1 N N N N N N 2.263  -1.840 10.493 2.263  -1.840 10.493 H9  A1IHQ 43 
A1IHQ H10 H10 H  0 1 N N N N N N 1.146  -5.961 10.910 1.146  -5.961 10.910 H10 A1IHQ 44 
A1IHQ H11 H11 H  0 1 N N N N N N 4.030  -6.983 12.215 4.030  -6.983 12.215 H11 A1IHQ 45 
A1IHQ H12 H12 H  0 1 N N N N N N 4.896  -7.818 10.881 4.896  -7.818 10.881 H12 A1IHQ 46 
A1IHQ H13 H13 H  0 1 N N N N N N 2.885  -6.054 8.180  2.885  -6.054 8.180  H13 A1IHQ 47 
A1IHQ H14 H14 H  0 1 N N N N N N 3.952  -7.543 7.079  3.952  -7.543 7.079  H14 A1IHQ 48 
A1IHQ H15 H15 H  0 1 N N N N N N 2.931  -2.228 12.761 2.931  -2.228 12.761 H15 A1IHQ 49 
A1IHQ H16 H16 H  0 1 N N N N N N 3.549  -1.971 14.686 3.549  -1.971 14.686 H16 A1IHQ 50 
A1IHQ H17 H17 H  0 1 N N N N N N 2.641  -2.764 16.018 2.641  -2.764 16.018 H17 A1IHQ 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 
A1IHQ C6  C2  DOUB Y N 1  
A1IHQ C6  C9  SING Y N 2  
A1IHQ C2  C14 SING Y N 3  
A1IHQ C2  C15 SING N N 4  
A1IHQ C5  C1  SING N N 5  
A1IHQ C5  C3  SING N N 6  
A1IHQ C4  C15 SING N N 7  
A1IHQ C4  C11 SING N N 8  
A1IHQ C4  N1  SING N N 9  
A1IHQ CL1 C12 SING N N 10 
A1IHQ C12 C10 SING Y N 11 
A1IHQ C12 C14 DOUB Y N 12 
A1IHQ C10 C9  DOUB Y N 13 
A1IHQ C11 O1  DOUB N N 14 
A1IHQ C11 N3  SING N N 15 
A1IHQ N3  C1  SING N N 16 
A1IHQ C1  C3  SING N N 17 
A1IHQ C1  C8  SING N N 18 
A1IHQ C8  N2  DOUB N N 19 
A1IHQ N1  C13 SING N N 20 
A1IHQ C13 O2  DOUB N N 21 
A1IHQ C13 C7  SING N N 22 
A1IHQ C7  S1  SING N N 23 
A1IHQ S1  B7  SING N N 24 
A1IHQ B7  B3  SING N N 25 
A1IHQ B7  B8  SING N N 26 
A1IHQ B10 B1  SING N N 27 
A1IHQ B10 B3  SING N N 28 
A1IHQ B10 B5  SING N N 29 
A1IHQ B1  B3  SING N N 30 
A1IHQ B1  B5  SING N N 31 
A1IHQ B1  C17 SING N N 32 
A1IHQ B3  C16 SING N N 33 
A1IHQ B5  C17 SING N N 34 
A1IHQ B5  B2  SING N N 35 
A1IHQ C17 B2  SING N N 36 
A1IHQ C17 C16 SING N N 37 
A1IHQ B8  B2  SING N N 38 
A1IHQ B9  B2  SING N N 39 
A1IHQ B9  B4  SING N N 40 
A1IHQ B4  B6  SING N N 41 
A1IHQ B4  C16 SING N N 42 
A1IHQ B6  C16 SING N N 43 
A1IHQ C6  H1  SING N N 44 
A1IHQ C5  H2  SING N N 45 
A1IHQ C5  H3  SING N N 46 
A1IHQ C4  H4  SING N N 47 
A1IHQ C10 H5  SING N N 48 
A1IHQ C9  H6  SING N N 49 
A1IHQ C14 H7  SING N N 50 
A1IHQ C15 H8  SING N N 51 
A1IHQ C15 H9  SING N N 52 
A1IHQ N3  H10 SING N N 53 
A1IHQ C3  H11 SING N N 54 
A1IHQ C3  H12 SING N N 55 
A1IHQ C8  H13 SING N N 56 
A1IHQ N2  H14 SING N N 57 
A1IHQ N1  H15 SING N N 58 
A1IHQ C7  H16 SING N N 59 
A1IHQ C7  H17 SING N N 60 
A1IHQ B1  C16 SING N N 61 
A1IHQ B2  B4  SING N N 62 
A1IHQ B3  B6  SING N N 63 
A1IHQ B4  C17 SING N N 64 
A1IHQ B5  B8  SING N N 65 
A1IHQ B6  B7  SING N N 66 
A1IHQ B6  B9  SING N N 67 
A1IHQ B7  B9  SING N N 68 
A1IHQ B7  B10 SING N N 69 
A1IHQ B8  B9  SING N N 70 
A1IHQ B8  B10 SING N N 71 
# 
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 
A1IHQ InChI            InChI                1.06  "InChI=1S/C17H17B10ClN3O2S/c28-11-3-1-2-10(6-11)7-12(14(33)31-15(9-29)4-5-15)30-13(32)8-34-27-22-17-16-18(17,22)20(16)21(16)19(16,17)23(17,22,27)25(19,21,27)26(20,21,27)24(18,20,22)27/h1-3,6,9,12,29H,4-5,7-8H2,(H,30,32)(H,31,33)/q+2/b29-9+/t12-/m0/s1" 
A1IHQ InChIKey         InChI                1.06  FGDVQLXUNPKISO-YLKBEVOASA-N                                                                                                                                                                                                                                 
A1IHQ SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(C[C@H](NC(=O)CS[B]2345[B]678[B]9%10%11[B]6%12%13[B]27%14[B]%12%15%16[B]3%14%17[B]4%18%19[B]589[B]%10%18%20[C+]%11%13%15[C+]%16%17%19%20)C(=O)NC%21(CC%21)C=N)c1"                                                                                  
A1IHQ SMILES           CACTVS               3.385 "Clc1cccc(C[CH](NC(=O)CS[B]2345[B]678[B]9%10%11[B]6%12%13[B]27%14[B]%12%15%16[B]3%14%17[B]4%18%19[B]589[B]%10%18%20[C+]%11%13%15[C+]%16%17%19%20)C(=O)NC%21(CC%21)C=N)c1"                                                                                   
A1IHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/C1(CC1)NC(=O)[C@H](Cc2cccc(c2)Cl)NC(=O)CSB3456B789B312B737B88%10B944B559B611B232[C+]783B4%105[C+]1923"                                                                                                                                             
A1IHQ SMILES           "OpenEye OEToolkits" 2.0.7 "B1234B567B189B212B33%10B454(B656B433B%1011[C+]282B795[C+]6312)SCC(=O)NC(Cc1cccc(c1)Cl)C(=O)NC1(CC1)C=N"                                                                                                                                                    
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IHQ 
_pdbx_chem_comp_synonyms.name         "carborane inhibitor" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IHQ 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C8 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IHQ "Create component" 2024-07-09 PDBE 
A1IHQ "Modify formula"   2024-09-13 PDBE 
A1IHQ "Modify PCM"       2024-09-27 PDBE 
A1IHQ "Modify atom id"   2025-01-21 PDBE 
A1IHQ "Initial release"  2025-10-29 RCSB 
# 
