data_8PQ
# 
_chem_comp.id                                    8PQ 
_chem_comp.name                                  "4-bromanyl-3,5-dimethyl-1~{H}-pyrazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 Br N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-21 
_chem_comp.pdbx_modified_date                    2018-03-16 
_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                        175.026 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8PQ 
_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        5N7U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
8PQ C4 C1  C  0 1 Y N N 132.025 26.240 24.415 -0.348 -0.003 0.002  C4 8PQ 1  
8PQ C2 C2  C  0 1 Y N N 130.987 26.242 25.290 -1.145 -1.098 0.001  C2 8PQ 2  
8PQ BR BR1 BR 0 0 N N N 132.905 27.677 23.653 1.543  -0.003 -0.000 BR 8PQ 3  
8PQ C1 C3  C  0 1 Y N N 132.303 24.918 24.085 -1.171 1.128  -0.000 C1 8PQ 4  
8PQ C  C4  C  0 1 N N N 133.280 24.398 23.077 -0.704 2.561  0.000  C  8PQ 5  
8PQ C3 C5  C  0 1 N N N 130.284 27.356 25.999 -0.684 -2.532 -0.002 C3 8PQ 6  
8PQ N1 N1  N  0 1 Y N N 130.650 24.957 25.459 -2.426 -0.673 0.003  N1 8PQ 7  
8PQ N  N2  N  0 1 Y N N 131.465 24.107 24.737 -2.417 0.728  -0.003 N  8PQ 8  
8PQ H3 H1  H  0 1 N N N 133.174 23.306 22.992 -0.589 2.906  -1.028 H3 8PQ 9  
8PQ H2 H2  H  0 1 N N N 133.081 24.863 22.100 -1.439 3.183  0.512  H2 8PQ 10 
8PQ H1 H3  H  0 1 N N N 134.303 24.643 23.398 0.254  2.631  0.516  H1 8PQ 11 
8PQ H5 H4  H  0 1 N N N 129.441 27.707 25.386 -0.572 -2.880 1.025  H5 8PQ 12 
8PQ H4 H5  H  0 1 N N N 129.908 26.995 26.967 -1.420 -3.150 -0.517 H4 8PQ 13 
8PQ H6 H6  H  0 1 N N N 130.987 28.186 26.165 0.275  -2.605 -0.517 H6 8PQ 14 
8PQ H  H7  H  0 1 N N N 129.897 24.649 26.040 -3.215 -1.238 0.003  H  8PQ 15 
# 
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 
8PQ C  C1 SING N N 1  
8PQ BR C4 SING N N 2  
8PQ C1 C4 SING Y N 3  
8PQ C1 N  DOUB Y N 4  
8PQ C4 C2 DOUB Y N 5  
8PQ N  N1 SING Y N 6  
8PQ C2 N1 SING Y N 7  
8PQ C2 C3 SING N N 8  
8PQ C  H3 SING N N 9  
8PQ C  H2 SING N N 10 
8PQ C  H1 SING N N 11 
8PQ C3 H5 SING N N 12 
8PQ C3 H4 SING N N 13 
8PQ C3 H6 SING N N 14 
8PQ N1 H  SING N N 15 
# 
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 
8PQ InChI            InChI                1.03  "InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)" 
8PQ InChIKey         InChI                1.03  RISOHYOEPYWKOB-UHFFFAOYSA-N                           
8PQ SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]nc(C)c1Br"                                    
8PQ SMILES           CACTVS               3.385 "Cc1[nH]nc(C)c1Br"                                    
8PQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n[nH]1)C)Br"                                  
8PQ SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n[nH]1)C)Br"                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
8PQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-bromanyl-3,5-dimethyl-1~{H}-pyrazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8PQ "Create component" 2017-02-21 EBI  
8PQ "Initial release"  2018-03-21 RCSB 
#