data_LVU
# 
_chem_comp.id                                    LVU 
_chem_comp.name                                  "2-[5,6-bis(bromanyl)-1H-indazol-3-yl]ethanenitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H5 Br2 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-14 
_chem_comp.pdbx_modified_date                    2023-03-24 
_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                        314.964 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LVU 
_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        8AE7 
_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 
LVU BR1 BR1 BR 0 0 N N N -104.358 -175.902 314.698 1.626  1.925  0.177  BR1 LVU 1  
LVU C8  C1  C  0 1 Y N N -106.073 -176.096 313.909 0.408  0.479  0.158  C8  LVU 2  
LVU C   C2  C  0 1 Y N N -106.929 -177.152 314.275 0.879  -0.817 -0.033 C   LVU 3  
LVU BR  BR2 BR 0 0 N N N -106.363 -178.506 315.481 2.731  -1.114 -0.270 BR  LVU 4  
LVU C7  C3  C  0 1 Y N N -106.459 -175.171 312.945 -0.924 0.715  0.337  C7  LVU 5  
LVU C6  C4  C  0 1 Y N N -107.715 -175.287 312.349 -1.827 -0.355 0.329  C6  LVU 6  
LVU C2  C5  C  0 1 Y N N -108.575 -176.327 312.758 -1.354 -1.667 0.137  C2  LVU 7  
LVU C1  C6  C  0 1 Y N N -108.197 -177.262 313.722 0.009  -1.883 -0.050 C1  LVU 8  
LVU C3  C7  C  0 1 Y N N -108.457 -174.594 311.298 -3.273 -0.461 0.493  C3  LVU 9  
LVU N1  N1  N  0 1 Y N N -109.615 -175.169 311.124 -3.593 -1.720 0.401  N1  LVU 10 
LVU N   N2  N  0 1 Y N N -109.699 -176.212 312.003 -2.448 -2.491 0.177  N   LVU 11 
LVU C4  C8  C  0 1 N N N -107.914 -173.454 310.492 -4.227 0.683  0.726  C4  LVU 12 
LVU C5  C9  C  0 1 N N N -106.984 -174.010 309.516 -4.702 1.197  -0.569 C5  LVU 13 
LVU N2  N3  N  0 1 N N N -106.231 -174.510 308.828 -5.069 1.594  -1.568 N2  LVU 14 
LVU H1  H1  H  0 1 N N N -105.793 -174.370 312.660 -1.281 1.723  0.485  H1  LVU 15 
LVU H2  H2  H  0 1 N N N -108.871 -178.048 314.029 0.384  -2.885 -0.199 H2  LVU 16 
LVU H4  H4  H  0 1 N N N -107.389 -172.746 311.150 -5.076 0.334  1.312  H4  LVU 17 
LVU H5  H5  H  0 1 N N N -108.735 -172.935 309.975 -3.714 1.479  1.266  H5  LVU 18 
LVU H3  H3  H  0 1 N N N -110.491 -176.817 312.081 -2.431 -3.455 0.073  H3  LVU 19 
# 
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 
LVU N2 C5  TRIP N N 1  
LVU C5 C4  SING N N 2  
LVU C4 C3  SING N N 3  
LVU N1 C3  DOUB Y N 4  
LVU N1 N   SING Y N 5  
LVU C3 C6  SING Y N 6  
LVU N  C2  SING Y N 7  
LVU C6 C2  DOUB Y N 8  
LVU C6 C7  SING Y N 9  
LVU C2 C1  SING Y N 10 
LVU C7 C8  DOUB Y N 11 
LVU C1 C   DOUB Y N 12 
LVU C8 C   SING Y N 13 
LVU C8 BR1 SING N N 14 
LVU C  BR  SING N N 15 
LVU C7 H1  SING N N 16 
LVU C1 H2  SING N N 17 
LVU C4 H4  SING N N 18 
LVU C4 H5  SING N N 19 
LVU N  H3  SING N N 20 
# 
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 
LVU InChI            InChI                1.06  "InChI=1S/C9H5Br2N3/c10-6-3-5-8(1-2-12)13-14-9(5)4-7(6)11/h3-4H,1H2,(H,13,14)" 
LVU InChIKey         InChI                1.06  LIFGJTPUCFFUJO-UHFFFAOYSA-N                                                    
LVU SMILES_CANONICAL CACTVS               3.385 "Brc1cc2[nH]nc(CC#N)c2cc1Br"                                                   
LVU SMILES           CACTVS               3.385 "Brc1cc2[nH]nc(CC#N)c2cc1Br"                                                   
LVU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(cc(c1Br)Br)[nH]nc2CC#N"                                                 
LVU SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(cc(c1Br)Br)[nH]nc2CC#N"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           LVU 
_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        "2-[5,6-bis(bromanyl)-1~{H}-indazol-3-yl]ethanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LVU "Create component"  2022-07-14 PDBE 
LVU "Modify descriptor" 2022-08-22 RCSB 
LVU "Initial release"   2023-03-29 RCSB 
# 
