data_8C2
#

_chem_comp.id                                   8C2
_chem_comp.name                                 "N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine"
_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                    8C2
_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       5SBU
_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
8C2  C10  C1   C  0  1  N  N  N  -0.661  4.304   -8.780   1.793  -0.295  -0.152  C10  8C2   1  
8C2  C13  C2   C  0  1  N  N  N  -0.701  4.092   -5.829   4.641   0.259   0.259  C13  8C2   2  
8C2  C15  C3   C  0  1  N  N  N  -1.040  2.980   -8.102   2.632  -1.110   0.835  C15  8C2   3  
8C2  C01  C4   C  0  1  N  N  N   0.202  2.256  -12.381  -2.050   2.533   0.153  C01  8C2   4  
8C2  C02  C5   C  0  1  Y  N  N   1.091  3.318  -11.766  -2.598   1.129   0.122  C02  8C2   5  
8C2  N03  N1   N  0  1  Y  N  N   2.420  3.267  -11.708  -3.836   0.749   0.500  N03  8C2   6  
8C2  N04  N2   N  0  1  Y  N  N   2.844  4.386  -11.059  -3.939  -0.635   0.314  N04  8C2   7  
8C2  C05  C6   C  0  1  Y  N  N   1.839  5.166  -10.810  -2.799  -1.070  -0.158  C05  8C2   8  
8C2  C06  C7   C  0  1  N  N  N   1.874  6.525  -10.140  -2.472  -2.500  -0.502  C06  8C2   9  
8C2  C07  C8   C  0  1  Y  N  N   0.707  4.543  -11.259  -1.937   0.024  -0.294  C07  8C2  10  
8C2  C08  C9   C  0  1  N  N  N  -0.724  5.062  -11.130  -0.521  -0.022  -0.808  C08  8C2  11  
8C2  N09  N3   N  0  1  N  N  N  -1.439  4.470  -10.001   0.401  -0.245   0.313  N09  8C2  12  
8C2  C11  C10  C  0  1  N  N  N  -0.825  5.541   -7.898   2.352   1.126  -0.243  C11  8C2  13  
8C2  C12  C11  C  0  1  N  N  N  -0.143  5.336   -6.543   3.803   1.074  -0.727  C12  8C2  14  
8C2  C14  C12  C  0  1  N  N  N  -0.581  2.786   -6.641   4.082  -1.163   0.350  C14  8C2  15  
8C2  H1   H1   H  0  1  N  N  N   0.402  4.237   -9.056   1.832  -0.764  -1.135  H1   8C2  16  
8C2  H2   H2   H  0  1  N  N  N  -1.765  4.267   -5.614   5.674   0.222  -0.086  H2   8C2  17  
8C2  H3   H3   H  0  1  N  N  N  -0.152  3.962   -4.885   4.603   0.728   1.243  H3   8C2  18  
8C2  H4   H4   H  0  1  N  N  N  -2.137  2.900   -8.119   2.594  -0.642   1.818  H4   8C2  19  
8C2  H5   H5   H  0  1  N  N  N  -0.604  2.165   -8.698   2.234  -2.123   0.899  H5   8C2  20  
8C2  H6   H6   H  0  1  N  N  N  -0.108  1.542  -11.604  -1.580   2.718   1.118  H6   8C2  21  
8C2  H7   H7   H  0  1  N  N  N  -0.688  2.732  -12.818  -1.312   2.652  -0.641  H7   8C2  22  
8C2  H8   H8   H  0  1  N  N  N   0.757  1.724  -13.167  -2.864   3.243   0.002  H8   8C2  23  
8C2  H9   H9   H  0  1  N  N  N   3.001  2.540  -12.074  -4.533   1.333   0.839  H9   8C2  24  
8C2  H10  H10  H  0  1  N  N  N   2.912  6.779   -9.878  -2.732  -2.692  -1.543  H10  8C2  25  
8C2  H11  H11  H  0  1  N  N  N   1.474  7.284  -10.829  -1.406  -2.675  -0.356  H11  8C2  26  
8C2  H12  H12  H  0  1  N  N  N   1.262  6.499   -9.227  -3.042  -3.168   0.144  H12  8C2  27  
8C2  H13  H13  H  0  1  N  N  N  -0.692  6.153  -10.993  -0.422  -0.835  -1.528  H13  8C2  28  
8C2  H14  H14  H  0  1  N  N  N  -1.269  4.825  -12.055  -0.280   0.924  -1.294  H14  8C2  29  
8C2  H15  H15  H  0  1  N  N  N  -2.221  5.057   -9.790   0.283   0.461   1.025  H15  8C2  30  
8C2  H17  H17  H  0  1  N  N  N  -0.371  6.407   -8.403   1.755   1.707  -0.945  H17  8C2  31  
8C2  H18  H18  H  0  1  N  N  N  -1.897  5.730   -7.738   2.314   1.595   0.741  H18  8C2  32  
8C2  H19  H19  H  0  1  N  N  N   0.938  5.206   -6.700   4.201   2.087  -0.792  H19  8C2  33  
8C2  H20  H20  H  0  1  N  N  N  -0.319  6.221   -5.914   3.841   0.605  -1.711  H20  8C2  34  
8C2  H21  H21  H  0  1  N  N  N  -1.207  2.014   -6.170   4.120  -1.631  -0.633  H21  8C2  35  
8C2  H22  H22  H  0  1  N  N  N   0.469  2.459   -6.637   4.679  -1.744   1.053  H22  8C2  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
8C2  C01  C02  SING  N  N   1  
8C2  C02  N03  SING  Y  N   2  
8C2  C02  C07  DOUB  Y  N   3  
8C2  N03  N04  SING  Y  N   4  
8C2  C07  C08  SING  N  N   5  
8C2  C07  C05  SING  Y  N   6  
8C2  C08  N09  SING  N  N   7  
8C2  N04  C05  DOUB  Y  N   8  
8C2  C05  C06  SING  N  N   9  
8C2  N09  C10  SING  N  N  10  
8C2  C10  C15  SING  N  N  11  
8C2  C10  C11  SING  N  N  12  
8C2  C15  C14  SING  N  N  13  
8C2  C11  C12  SING  N  N  14  
8C2  C14  C13  SING  N  N  15  
8C2  C12  C13  SING  N  N  16  
8C2  C10  H1   SING  N  N  17  
8C2  C13  H2   SING  N  N  18  
8C2  C13  H3   SING  N  N  19  
8C2  C15  H4   SING  N  N  20  
8C2  C15  H5   SING  N  N  21  
8C2  C01  H6   SING  N  N  22  
8C2  C01  H7   SING  N  N  23  
8C2  C01  H8   SING  N  N  24  
8C2  N03  H9   SING  N  N  25  
8C2  C06  H10  SING  N  N  26  
8C2  C06  H11  SING  N  N  27  
8C2  C06  H12  SING  N  N  28  
8C2  C08  H13  SING  N  N  29  
8C2  C08  H14  SING  N  N  30  
8C2  N09  H15  SING  N  N  31  
8C2  C11  H17  SING  N  N  32  
8C2  C11  H18  SING  N  N  33  
8C2  C12  H19  SING  N  N  34  
8C2  C12  H20  SING  N  N  35  
8C2  C14  H21  SING  N  N  36  
8C2  C14  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
8C2  SMILES            ACDLabs               12.01  "Cc1n[NH]c(C)c1CNC1CCCCC1"  
8C2  InChI             InChI                 1.03   "InChI=1S/C12H21N3/c1-9-12(10(2)15-14-9)8-13-11-6-4-3-5-7-11/h11,13H,3-8H2,1-2H3,(H,14,15)"  
8C2  InChIKey          InChI                 1.03   CUPRVIDJDATUMO-UHFFFAOYSA-N  
8C2  SMILES_CANONICAL  CACTVS                3.385  "Cc1[nH]nc(C)c1CNC2CCCCC2"  
8C2  SMILES            CACTVS                3.385  "Cc1[nH]nc(C)c1CNC2CCCCC2"  
8C2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(n[nH]1)C)CNC2CCCCC2"  
8C2  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(n[nH]1)C)CNC2CCCCC2"  
#   #
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
8C2  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine"  
8C2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)methyl]cyclohexanamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8C2  "Create component"  2021-09-14  RCSB  
8C2  "Initial release"   2021-09-22  RCSB  
##
