data_BQ5
# 
_chem_comp.id                                    BQ5 
_chem_comp.name                                  "(1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-12 
_chem_comp.pdbx_modified_date                    2019-02-01 
_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                        213.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BQ5 
_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        6EPM 
_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 
BQ5 N1  N1  N 0 1 Y N N 183.764 120.842 278.956 -0.208 -0.233 -0.107 N1  BQ5 1  
BQ5 C4  C1  C 0 1 Y N N 182.842 120.953 280.923 1.864  0.444  -0.265 C4  BQ5 2  
BQ5 C5  C2  C 0 1 Y N N 184.037 121.653 280.885 1.860  -0.958 -0.227 C5  BQ5 3  
BQ5 C6  C3  C 0 1 Y N N 183.986 120.545 277.654 -1.607 -0.237 -0.018 C6  BQ5 4  
BQ5 C7  C4  C 0 1 N N N 181.655 120.529 281.803 2.800  1.630  -0.359 C7  BQ5 5  
BQ5 C8  C5  C 0 1 N N N 181.387 119.630 279.596 0.522  2.376  -0.225 C8  BQ5 6  
BQ5 C13 C6  C 0 1 Y N N 185.246 120.100 277.224 -2.340 -1.240 -0.638 C13 BQ5 7  
BQ5 C15 C7  C 0 1 Y N N 183.196 120.386 275.351 -3.641 0.751  0.781  C15 BQ5 8  
BQ5 C12 C8  C 0 1 Y N N 182.964 120.682 276.697 -2.262 0.758  0.695  C12 BQ5 9  
BQ5 C16 C9  C 0 1 Y N N 184.455 119.941 274.939 -4.368 -0.246 0.157  C16 BQ5 10 
BQ5 C14 C10 C 0 1 Y N N 185.479 119.799 275.878 -3.719 -1.242 -0.549 C14 BQ5 11 
BQ5 N2  N2  N 0 1 Y N N 184.527 121.534 279.650 0.619  -1.362 -0.133 N2  BQ5 12 
BQ5 C3  C11 C 0 1 Y N N 182.696 120.436 279.651 0.582  0.865  -0.189 C3  BQ5 13 
BQ5 C11 C12 C 0 1 N N N 181.040 119.342 281.061 1.959  2.841  0.102  C11 BQ5 14 
BQ5 C9  C13 C 0 1 N N N 184.668 122.419 282.055 3.076  -1.846 -0.286 C9  BQ5 15 
BQ5 N10 N3  N 0 1 N N N 184.869 123.814 281.683 3.564  -2.098 1.077  N10 BQ5 16 
BQ5 H1  H1  H 0 1 N N N 182.000 120.227 282.803 3.656  1.490  0.301  H1  BQ5 17 
BQ5 H2  H2  H 0 1 N N N 180.928 121.349 281.898 3.134  1.768  -1.387 H2  BQ5 18 
BQ5 H3  H3  H 0 1 N N N 180.590 120.218 279.118 0.229  2.721  -1.216 H3  BQ5 19 
BQ5 H4  H4  H 0 1 N N N 181.533 118.692 279.041 -0.175 2.746  0.527  H4  BQ5 20 
BQ5 H5  H5  H 0 1 N N N 186.046 119.989 277.941 -1.833 -2.018 -1.190 H5  BQ5 21 
BQ5 H6  H6  H 0 1 N N N 182.402 120.501 274.629 -4.150 1.524  1.335  H6  BQ5 22 
BQ5 H7  H7  H 0 1 N N N 181.986 121.021 277.007 -1.694 1.536  1.182  H7  BQ5 23 
BQ5 H8  H8  H 0 1 N N N 184.635 119.708 273.900 -5.446 -0.250 0.226  H8  BQ5 24 
BQ5 H9  H9  H 0 1 N N N 186.454 119.456 275.564 -4.290 -2.019 -1.035 H9  BQ5 25 
BQ5 H10 H10 H 0 1 N N N 179.951 119.305 281.209 2.078  3.013  1.172  H10 BQ5 26 
BQ5 H11 H11 H 0 1 N N N 181.487 118.394 281.394 2.218  3.734  -0.466 H11 BQ5 27 
BQ5 H12 H12 H 0 1 N N N 184.000 122.367 282.928 2.812  -2.792 -0.758 H12 BQ5 28 
BQ5 H13 H13 H 0 1 N N N 185.638 121.965 282.307 3.856  -1.355 -0.867 H13 BQ5 29 
BQ5 H14 H14 H 0 1 N N N 185.280 124.308 282.449 2.837  -2.494 1.654  H14 BQ5 30 
BQ5 H15 H15 H 0 1 N N N 185.477 123.863 280.890 4.379  -2.692 1.064  H15 BQ5 31 
# 
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 
BQ5 C16 C15 DOUB Y N 1  
BQ5 C16 C14 SING Y N 2  
BQ5 C15 C12 SING Y N 3  
BQ5 C14 C13 DOUB Y N 4  
BQ5 C12 C6  DOUB Y N 5  
BQ5 C13 C6  SING Y N 6  
BQ5 C6  N1  SING N N 7  
BQ5 N1  N2  SING Y N 8  
BQ5 N1  C3  SING Y N 9  
BQ5 C8  C3  SING N N 10 
BQ5 C8  C11 SING N N 11 
BQ5 N2  C5  DOUB Y N 12 
BQ5 C3  C4  DOUB Y N 13 
BQ5 C5  C4  SING Y N 14 
BQ5 C5  C9  SING N N 15 
BQ5 C4  C7  SING N N 16 
BQ5 C11 C7  SING N N 17 
BQ5 N10 C9  SING N N 18 
BQ5 C7  H1  SING N N 19 
BQ5 C7  H2  SING N N 20 
BQ5 C8  H3  SING N N 21 
BQ5 C8  H4  SING N N 22 
BQ5 C13 H5  SING N N 23 
BQ5 C15 H6  SING N N 24 
BQ5 C12 H7  SING N N 25 
BQ5 C16 H8  SING N N 26 
BQ5 C14 H9  SING N N 27 
BQ5 C11 H10 SING N N 28 
BQ5 C11 H11 SING N N 29 
BQ5 C9  H12 SING N N 30 
BQ5 C9  H13 SING N N 31 
BQ5 N10 H14 SING N N 32 
BQ5 N10 H15 SING N N 33 
# 
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 
BQ5 InChI            InChI                1.03  "InChI=1S/C13H15N3/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2" 
BQ5 InChIKey         InChI                1.03  AITOIMRCVCWDAG-UHFFFAOYSA-N                                                               
BQ5 SMILES_CANONICAL CACTVS               3.385 "NCc1nn(c2ccccc2)c3CCCc13"                                                                
BQ5 SMILES           CACTVS               3.385 "NCc1nn(c2ccccc2)c3CCCc13"                                                                
BQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)n2c3c(c(n2)CN)CCC3"                                                            
BQ5 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)n2c3c(c(n2)CN)CCC3"                                                            
# 
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 
BQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BQ5 "Create component" 2017-10-12 EBI  
BQ5 "Initial release"  2019-02-06 RCSB 
# 
