data_BBY
# 
_chem_comp.id                                    BBY 
_chem_comp.name                                  "5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 Br N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-09-29 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        296.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BBY 
_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        3AO5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
BBY C1   C1   C  0 1 Y N N 14.992 -18.211 5.821  -0.449 1.652  -0.092 C1   BBY 1  
BBY C2   C2   C  0 1 Y N N 14.423 -19.102 6.754  -0.890 0.330  -0.024 C2   BBY 2  
BBY C3   C3   C  0 1 Y N N 13.087 -19.531 6.669  0.038  -0.709 0.042  C3   BBY 3  
BBY C4   C4   C  0 1 Y N N 12.237 -19.095 5.660  1.390  -0.428 0.039  C4   BBY 4  
BBY C5   C5   C  0 1 Y N N 12.809 -18.164 4.671  1.829  0.887  -0.029 C5   BBY 5  
BBY C6   C6   C  0 1 Y N N 14.194 -17.747 4.785  0.906  1.929  -0.095 C6   BBY 6  
BBY O7   O7   O  0 1 N N N 14.445 -16.884 3.750  1.586  3.111  -0.153 O7   BBY 7  
BBY C8   C8   C  0 1 N N N 13.191 -16.584 3.092  2.930  2.763  -0.535 C8   BBY 8  
BBY O9   O9   O  0 1 N N N 12.255 -17.560 3.581  3.087  1.418  -0.046 O9   BBY 9  
BBY C10  C10  C  0 1 Y N N 15.250 -19.632 7.879  -2.339 0.031  -0.020 C10  BBY 10 
BBY N11  N11  N  0 1 Y N N 15.100 -20.821 8.497  -3.340 0.894  0.314  N11  BBY 11 
BBY N12  N12  N  0 1 Y N N 16.039 -21.015 9.518  -4.557 0.212  0.182  N12  BBY 12 
BBY C13  C13  C  0 1 Y N N 16.745 -19.872 9.452  -4.306 -1.013 -0.215 C13  BBY 13 
BBY C14  C14  C  0 1 Y N N 16.328 -18.986 8.481  -2.920 -1.158 -0.357 C14  BBY 14 
BBY BR15 BR15 BR 0 0 N N N 10.452 -19.679 5.553  2.646  -1.839 0.128  BR15 BBY 15 
BBY C16  C16  C  0 1 N N N 14.148 -21.949 8.324  -3.173 2.287  0.736  C16  BBY 16 
BBY N17  N17  N  0 1 N N N 17.788 -19.607 10.277 -5.262 -2.006 -0.459 N17  BBY 17 
BBY H1   H1   H  0 1 N N N 16.022 -17.898 5.910  -1.166 2.459  -0.147 H1   BBY 18 
BBY H3   H3   H  0 1 N N N 12.710 -20.220 7.410  -0.300 -1.733 0.095  H3   BBY 19 
BBY H8   H8   H  0 1 N N N 12.856 -15.565 3.336  3.039  2.792  -1.619 H8   BBY 20 
BBY H8A  H8A  H  0 1 N N N 13.296 -16.657 1.999  3.648  3.430  -0.059 H8A  BBY 21 
BBY H14  H14  H  0 1 N N N 16.741 -18.017 8.243  -2.402 -2.052 -0.673 H14  BBY 22 
BBY H16  H16  H  0 1 N N N 14.377 -22.738 9.056  -3.091 2.926  -0.144 H16  BBY 23 
BBY H16A H16A H  0 0 N N N 13.121 -21.589 8.482  -4.036 2.593  1.327  H16A BBY 24 
BBY H16B H16B H  0 0 N N N 14.242 -22.355 7.306  -2.269 2.379  1.337  H16B BBY 25 
BBY HN17 HN17 H  0 0 N N N 17.922 -20.375 10.903 -6.205 -1.813 -0.337 HN17 BBY 26 
BBY HN1A HN1A H  0 0 N N N 18.616 -19.471 9.734  -4.982 -2.888 -0.751 HN1A BBY 27 
# 
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 
BBY C1  C2   DOUB Y N 1  
BBY C1  C6   SING Y N 2  
BBY C2  C3   SING Y N 3  
BBY C2  C10  SING Y N 4  
BBY C3  C4   DOUB Y N 5  
BBY C4  C5   SING Y N 6  
BBY C4  BR15 SING N N 7  
BBY C5  C6   DOUB Y N 8  
BBY C5  O9   SING N N 9  
BBY C6  O7   SING N N 10 
BBY O7  C8   SING N N 11 
BBY C8  O9   SING N N 12 
BBY C10 N11  SING Y N 13 
BBY C10 C14  DOUB Y N 14 
BBY N11 N12  SING Y N 15 
BBY N11 C16  SING N N 16 
BBY N12 C13  DOUB Y N 17 
BBY C13 C14  SING Y N 18 
BBY C13 N17  SING N N 19 
BBY C1  H1   SING N N 20 
BBY C3  H3   SING N N 21 
BBY C8  H8   SING N N 22 
BBY C8  H8A  SING N N 23 
BBY C14 H14  SING N N 24 
BBY C16 H16  SING N N 25 
BBY C16 H16A SING N N 26 
BBY C16 H16B SING N N 27 
BBY N17 HN17 SING N N 28 
BBY N17 HN1A SING N N 29 
# 
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 
BBY SMILES           ACDLabs              12.01 "Brc1cc(cc2OCOc12)c3cc(nn3C)N"                                                                      
BBY SMILES_CANONICAL CACTVS               3.370 "Cn1nc(N)cc1c2cc(Br)c3OCOc3c2"                                                                      
BBY SMILES           CACTVS               3.370 "Cn1nc(N)cc1c2cc(Br)c3OCOc3c2"                                                                      
BBY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1c(cc(n1)N)c2cc3c(c(c2)Br)OCO3"                                                                  
BBY SMILES           "OpenEye OEToolkits" 1.7.0 "Cn1c(cc(n1)N)c2cc3c(c(c2)Br)OCO3"                                                                  
BBY InChI            InChI                1.03  "InChI=1S/C11H10BrN3O2/c1-15-8(4-10(13)14-15)6-2-7(12)11-9(3-6)16-5-17-11/h2-4H,5H2,1H3,(H2,13,14)" 
BBY InChIKey         InChI                1.03  OZBMCGHXSVNTHG-UHFFFAOYSA-N                                                                         
# 
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 
BBY "SYSTEMATIC NAME" ACDLabs              12.01 "5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine" 
BBY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-pyrazol-3-amine"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BBY "Create component"     2010-09-29 PDBJ 
BBY "Modify aromatic_flag" 2011-06-04 RCSB 
BBY "Modify descriptor"    2011-06-04 RCSB 
# 
