data_8BI
#

_chem_comp.id                                   8BI
_chem_comp.name                                 "(1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cyclopentan-1-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H21 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-09-14
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       207.315
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8BI
_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       5SBY
_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
8BI  C10  C1   C  0  1  N  N  N  -0.373  4.855  -11.745   1.318  -0.178   0.864  C10  8BI   1  
8BI  C13  C2   C  0  1  Y  N  N   1.153  1.518  -12.407   4.832   0.389  -0.087  C13  8BI   2  
8BI  C01  C3   C  0  1  N  N  N  -1.670  6.787   -8.118  -1.695   2.727  -0.160  C01  8BI   3  
8BI  C02  C4   C  0  1  N  N  R  -1.536  5.268   -8.122  -1.820   1.276  -0.628  C02  8BI   4  
8BI  C03  C5   C  0  1  N  N  N  -0.969  4.785   -6.970  -3.266   0.771  -0.440  C03  8BI   5  
8BI  C04  C6   C  0  1  N  N  N  -0.423  3.276   -7.395  -3.163  -0.697   0.009  C04  8BI   6  
8BI  C05  C7   C  0  1  N  N  N  -1.546  2.260   -7.204  -3.857  -1.606  -1.007  C05  8BI   7  
8BI  C06  C8   C  0  1  N  N  N   0.749  2.878   -6.492  -3.802  -0.870   1.388  C06  8BI   8  
8BI  C07  C9   C  0  1  N  N  N  -0.070  3.364   -8.737  -1.658  -1.033   0.077  C07  8BI   9  
8BI  C08  C10  C  0  1  N  N  R  -0.585  4.776   -9.295  -0.971   0.342   0.268  C08  8BI  10  
8BI  N09  N1   N  0  1  N  N  N  -1.283  4.692  -10.602   0.421   0.297  -0.199  N09  8BI  11  
8BI  C11  C11  C  0  1  Y  N  N   0.482  3.602  -11.973   2.734  -0.211   0.349  C11  8BI  12  
8BI  C12  C12  C  0  1  Y  N  N   0.065  2.360  -12.425   3.689   0.797   0.513  C12  8BI  13  
8BI  N14  N2   N  0  1  Y  N  N   2.176  2.205  -11.970   4.607  -0.834  -0.612  N14  8BI  14  
8BI  N15  N3   N  0  1  Y  N  N   1.787  3.497  -11.702   3.284  -1.192  -0.320  N15  8BI  15  
8BI  H1   H1   H  0  1  N  N  N   0.292  5.710  -11.552   1.257   0.495   1.719  H1   8BI  16  
8BI  H2   H2   H  0  1  N  N  N  -0.968  5.050  -12.649   1.019  -1.181   1.170  H2   8BI  17  
8BI  H3   H3   H  0  1  N  N  N   1.161  0.479  -12.700   5.756   0.945  -0.141  H3   8BI  18  
8BI  H4   H4   H  0  1  N  N  N  -2.333  7.095   -7.296  -1.982   2.796   0.889  H4   8BI  19  
8BI  H5   H5   H  0  1  N  N  N  -0.678  7.242   -7.979  -0.663   3.059  -0.277  H5   8BI  20  
8BI  H6   H6   H  0  1  N  N  N  -2.095  7.120   -9.076  -2.350   3.360  -0.759  H6   8BI  21  
8BI  H7   H7   H  0  1  N  N  N  -2.530  4.827   -8.285  -1.518   1.186  -1.672  H7   8BI  22  
8BI  H8   H8   H  0  1  N  N  N  -0.136  5.426   -6.646  -3.770   1.361   0.326  H8   8BI  23  
8BI  H9   H9   H  0  1  N  N  N  -1.715  4.719   -6.165  -3.810   0.837  -1.381  H9   8BI  24  
8BI  H10  H10  H  0  1  N  N  N  -1.812  2.203   -6.138  -3.396  -1.475  -1.986  H10  8BI  25  
8BI  H11  H11  H  0  1  N  N  N  -2.426  2.572   -7.786  -3.756  -2.645  -0.694  H11  8BI  26  
8BI  H12  H12  H  0  1  N  N  N  -1.209  1.272   -7.551  -4.914  -1.345  -1.066  H12  8BI  27  
8BI  H13  H13  H  0  1  N  N  N   0.407  2.826   -5.448  -3.691  -1.904   1.714  H13  8BI  28  
8BI  H14  H14  H  0  1  N  N  N   1.133  1.895   -6.802  -3.309  -0.210   2.102  H14  8BI  29  
8BI  H15  H15  H  0  1  N  N  N   1.549  3.628   -6.578  -4.861  -0.618   1.332  H15  8BI  30  
8BI  H16  H16  H  0  1  N  N  N  -0.541  2.546   -9.301  -1.451  -1.684   0.926  H16  8BI  31  
8BI  H17  H17  H  0  1  N  N  N   1.023  3.298   -8.840  -1.330  -1.501  -0.851  H17  8BI  32  
8BI  H18  H18  H  0  1  N  N  N   0.273  5.460   -9.366  -1.020   0.657   1.310  H18  8BI  33  
8BI  H19  H19  H  0  1  N  N  N  -1.977  5.411  -10.641   0.716   1.197  -0.544  H19  8BI  34  
8BI  H21  H21  H  0  1  N  N  N  -0.936  2.099  -12.736   3.542   1.735   1.027  H21  8BI  35  
8BI  H22  H22  H  0  1  N  N  N   3.101  1.846  -11.849   5.248  -1.370  -1.104  H22  8BI  36  
#   #
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
8BI  C12  C13  DOUB  Y  N   1  
8BI  C12  C11  SING  Y  N   2  
8BI  C13  N14  SING  Y  N   3  
8BI  C11  C10  SING  N  N   4  
8BI  C11  N15  DOUB  Y  N   5  
8BI  N14  N15  SING  Y  N   6  
8BI  C10  N09  SING  N  N   7  
8BI  N09  C08  SING  N  N   8  
8BI  C08  C07  SING  N  N   9  
8BI  C08  C02  SING  N  N  10  
8BI  C07  C04  SING  N  N  11  
8BI  C02  C01  SING  N  N  12  
8BI  C02  C03  SING  N  N  13  
8BI  C04  C05  SING  N  N  14  
8BI  C04  C03  SING  N  N  15  
8BI  C04  C06  SING  N  N  16  
8BI  C10  H1   SING  N  N  17  
8BI  C10  H2   SING  N  N  18  
8BI  C13  H3   SING  N  N  19  
8BI  C01  H4   SING  N  N  20  
8BI  C01  H5   SING  N  N  21  
8BI  C01  H6   SING  N  N  22  
8BI  C02  H7   SING  N  N  23  
8BI  C03  H8   SING  N  N  24  
8BI  C03  H9   SING  N  N  25  
8BI  C05  H10  SING  N  N  26  
8BI  C05  H11  SING  N  N  27  
8BI  C05  H12  SING  N  N  28  
8BI  C06  H13  SING  N  N  29  
8BI  C06  H14  SING  N  N  30  
8BI  C06  H15  SING  N  N  31  
8BI  C07  H16  SING  N  N  32  
8BI  C07  H17  SING  N  N  33  
8BI  C08  H18  SING  N  N  34  
8BI  N09  H19  SING  N  N  35  
8BI  C12  H21  SING  N  N  36  
8BI  N14  H22  SING  N  N  37  
#   #
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
8BI  SMILES            ACDLabs               12.01  "CC1(C)CC(NCc2cc[NH]n2)C(C)C1"  
8BI  InChI             InChI                 1.03   "InChI=1S/C12H21N3/c1-9-6-12(2,3)7-11(9)13-8-10-4-5-14-15-10/h4-5,9,11,13H,6-8H2,1-3H3,(H,14,15)/t9-,11-/m1/s1"  
8BI  InChIKey          InChI                 1.03   VJSXSAJVDGYBFZ-MWLCHTKSSA-N  
8BI  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CC(C)(C)C[C@H]1NCc2cc[nH]n2"  
8BI  SMILES            CACTVS                3.385  "C[CH]1CC(C)(C)C[CH]1NCc2cc[nH]n2"  
8BI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1CC(C[C@H]1NCc2cc[nH]n2)(C)C"  
8BI  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CC(CC1NCc2cc[nH]n2)(C)C"  
#   #
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
8BI  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cyclopentan-1-amine"  
8BI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{R},2~{R})-2,4,4-trimethyl-~{N}-(1~{H}-pyrazol-3-ylmethyl)cyclopentan-1-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
8BI  "Create component"  2021-09-14  RCSB  
8BI  "Initial release"   2021-09-22  RCSB  
##
