data_KEX
# 
_chem_comp.id                                    KEX 
_chem_comp.name                                  "5-bromanyl-6-chloranyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1~{H}-indole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 Br Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-25 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        312.553 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KEX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7ZYO 
_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.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 
KEX C1  C1  C  0 1 Y N N -106.706 -177.143 313.432 -2.060 1.043  -0.337 C1  KEX 1  
KEX C2  C2  C  0 1 Y N N -107.906 -177.274 312.752 -1.282 2.175  -0.451 C2  KEX 2  
KEX C3  C3  C  0 1 Y N N -108.109 -176.521 311.601 0.049  2.142  -0.047 C3  KEX 3  
KEX C4  C4  C  0 1 Y N N -108.911 -175.550 309.757 2.201  2.522  0.475  C4  KEX 4  
KEX C5  C5  C  0 1 Y N N -107.644 -175.064 309.900 1.980  1.239  0.800  C5  KEX 5  
KEX C6  C6  C  0 1 N N N -106.899 -174.167 308.950 2.981  0.279  1.390  C6  KEX 6  
KEX C7  C7  C  0 1 Y N N -105.898 -174.896 308.120 3.615  -0.527 0.286  C7  KEX 7  
KEX N1  N1  N  0 1 Y N N -105.555 -174.575 306.789 4.931  -0.652 0.036  N1  KEX 8  
KEX N2  N2  N  0 1 Y N N -104.684 -175.529 306.485 5.052  -1.429 -0.987 N2  KEX 9  
KEX N3  N3  N  0 1 Y N N -104.458 -176.377 307.462 3.878  -1.787 -1.377 N3  KEX 10 
KEX C9  C8  C  0 1 Y N N -105.928 -175.512 311.807 -0.224 -0.186 0.582  C9  KEX 11 
KEX C8  C9  C  0 1 Y N N -107.120 -175.653 311.100 0.582  0.949  0.474  C8  KEX 12 
KEX BR  BR1 BR 0 0 N N N -104.100 -176.098 313.903 -2.621 -1.670 0.329  BR  KEX 13 
KEX C   C10 C  0 1 Y N N -105.743 -176.263 312.957 -1.530 -0.132 0.183  C   KEX 14 
KEX N   N4  N  0 1 Y N N -109.197 -176.429 310.767 1.058  3.078  -0.033 N   KEX 15 
KEX N4  N5  N  0 1 Y N N -105.203 -175.989 308.477 2.991  -1.248 -0.614 N4  KEX 16 
KEX H2  H2  H  0 1 N N N -108.670 -177.949 313.109 -1.704 3.084  -0.854 H2  KEX 17 
KEX H3  H3  H  0 1 N N N -109.590 -175.280 308.962 3.141  3.040  0.597  H3  KEX 18 
KEX H4  H4  H  0 1 N N N -106.375 -173.397 309.535 3.752  0.838  1.921  H4  KEX 19 
KEX H5  H5  H  0 1 N N N -107.626 -173.686 308.279 2.475  -0.392 2.085  H5  KEX 20 
KEX H6  H6  H  0 1 N N N -105.884 -173.821 306.220 5.654  -0.236 0.532  H6  KEX 21 
KEX H7  H7  H  0 1 N N N -105.163 -174.831 311.466 0.182  -1.102 0.985  H7  KEX 22 
KEX H8  H8  H  0 1 N N N -110.059 -176.924 310.880 0.973  3.995  -0.338 H8  KEX 23 
KEX CL1 CL1 CL 0 0 N N N ?        ?        ?       -3.721 1.087  -0.842 CL1 KEX 24 
# 
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 
KEX N2 N1  SING Y N 1  
KEX N2 N3  DOUB Y N 2  
KEX N1 C7  SING Y N 3  
KEX N3 N4  SING Y N 4  
KEX C7 N4  DOUB Y N 5  
KEX C7 C6  SING N N 6  
KEX C6 C5  SING N N 7  
KEX C4 C5  DOUB Y N 8  
KEX C4 N   SING Y N 9  
KEX C5 C8  SING Y N 10 
KEX N  C3  SING Y N 11 
KEX C8 C3  DOUB Y N 12 
KEX C8 C9  SING Y N 13 
KEX C3 C2  SING Y N 14 
KEX C9 C   DOUB Y N 15 
KEX C2 C1  DOUB Y N 16 
KEX C  C1  SING Y N 17 
KEX C  BR  SING N N 18 
KEX C2 H2  SING N N 19 
KEX C4 H3  SING N N 20 
KEX C6 H4  SING N N 21 
KEX C6 H5  SING N N 22 
KEX N1 H6  SING N N 23 
KEX C9 H7  SING N N 24 
KEX N  H8  SING N N 25 
KEX C1 CL1 SING N N 26 
# 
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 
KEX InChI            InChI                1.06  "InChI=1S/C10H7BrClN5/c11-7-2-6-5(1-10-14-16-17-15-10)4-13-9(6)3-8(7)12/h2-4,13H,1H2,(H,14,15,16,17)" 
KEX InChIKey         InChI                1.06  HTQRKTDCAPEPRW-UHFFFAOYSA-N                                                                           
KEX SMILES_CANONICAL CACTVS               3.385 "Clc1cc2[nH]cc(Cc3[nH]nnn3)c2cc1Br"                                                                   
KEX SMILES           CACTVS               3.385 "Clc1cc2[nH]cc(Cc3[nH]nnn3)c2cc1Br"                                                                   
KEX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(cc(c1Br)Cl)[nH]cc2Cc3[nH]nnn3"                                                                 
KEX SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(cc(c1Br)Cl)[nH]cc2Cc3[nH]nnn3"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           KEX 
_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-bromanyl-6-chloranyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1~{H}-indole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KEX "Create component"  2022-05-25 PDBE 
KEX "Modify descriptor" 2022-08-22 RCSB 
KEX "Initial release"   2022-10-12 RCSB 
# 
