data_1KW
#

_chem_comp.id                                   1KW
_chem_comp.name                                 ortho-carborane
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C2 B10"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-23
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       132.131
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1KW
_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       7R6H
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
1KW  C2   C1   C  0  1  N  N  N  31.910  -4.416  -4.119  31.910  -4.416  -4.119  C2   1KW   1  
1KW  C3   C2   C  0  1  N  N  N  31.476  -3.833  -5.562  31.476  -3.833  -5.562  C3   1KW   2  
1KW  B1   B1   B  0  1  N  N  N  30.639  -3.426  -4.241  30.639  -3.426  -4.241  B1   1KW   3  
1KW  B10  B2   B  0  1  N  N  N  31.123  -1.847  -3.809  31.123  -1.847  -3.809  B10  1KW   4  
1KW  B2   B3   B  0  1  N  N  N  32.251  -1.341  -4.847  32.251  -1.341  -4.847  B2   1KW   5  
1KW  B3   B4   B  0  1  N  N  N  33.039  -3.910  -5.159  33.039  -3.910  -5.159  B3   1KW   6  
1KW  B4   B5   B  0  1  N  N  N  33.169  -3.555  -3.588  33.169  -3.555  -3.588  B4   1KW   7  
1KW  B5   B6   B  0  1  N  N  N  31.686  -3.254  -3.021  31.686  -3.254  -3.021  B5   1KW   8  
1KW  B6   B7   B  0  1  N  N  N  30.994  -2.204  -5.380  30.994  -2.204  -5.380  B6   1KW   9  
1KW  B7   B8   B  0  1  N  N  N  32.477  -2.503  -5.946  32.477  -2.503  -5.946  B7   1KW  10  
1KW  B8   B9   B  0  1  N  N  N  33.523  -2.330  -4.726  33.523  -2.330  -4.726  B8   1KW  11  
1KW  B9   B10  B  0  1  N  N  N  32.687  -1.925  -3.404  32.687  -1.925  -3.404  B9   1KW  12  
#   #
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
1KW  C2   C3   SING  N  N   1  
1KW  C2   B1   SING  N  N   2  
1KW  C2   B3   SING  N  N   3  
1KW  C2   B4   SING  N  N   4  
1KW  C2   B5   SING  N  N   5  
1KW  C3   B1   SING  N  N   6  
1KW  C3   B3   SING  N  N   7  
1KW  C3   B6   SING  N  N   8  
1KW  C3   B7   SING  N  N   9  
1KW  B1   B10  SING  N  N  10  
1KW  B1   B5   SING  N  N  11  
1KW  B1   B6   SING  N  N  12  
1KW  B10  B2   SING  N  N  13  
1KW  B10  B5   SING  N  N  14  
1KW  B10  B6   SING  N  N  15  
1KW  B10  B9   SING  N  N  16  
1KW  B2   B6   SING  N  N  17  
1KW  B2   B7   SING  N  N  18  
1KW  B2   B8   SING  N  N  19  
1KW  B2   B9   SING  N  N  20  
1KW  B3   B4   SING  N  N  21  
1KW  B3   B7   SING  N  N  22  
1KW  B3   B8   SING  N  N  23  
1KW  B4   B5   SING  N  N  24  
1KW  B4   B8   SING  N  N  25  
1KW  B4   B9   SING  N  N  26  
1KW  B5   B9   SING  N  N  27  
1KW  B6   B7   SING  N  N  28  
1KW  B7   B8   SING  N  N  29  
1KW  B8   B9   SING  N  N  30  
#   #
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
1KW  InChI             InChI                 1.03   "InChI=1S/C2B10/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11"  
1KW  InChIKey          InChI                 1.03   FSDIYNDXPIJEFP-UHFFFAOYSA-N  
1KW  SMILES_CANONICAL  CACTVS                3.385  "[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[C]%11%12%19[B]%13%14%15[C]%16%17%18%19"  
1KW  SMILES            CACTVS                3.385  "[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[C]%11%12%19[B]%13%14%15[C]%16%17%18%19"  
1KW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612  
1KW  SMILES            "OpenEye OEToolkits"  2.0.7  B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1KW  "Create component"  2021-06-23  RCSB  
1KW  "Initial release"   2021-07-07  RCSB  
