data_LD4
#

_chem_comp.id                                   LD4
_chem_comp.name                                 N-cycloheptylpyrimidin-2-amine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H17 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-22
_chem_comp.pdbx_modified_date                   2019-05-03
_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                       191.273
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LD4
_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       5QOI
_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
LD4  N1   N1   N  0  1  Y  N  N  -37.648  18.940  77.606   2.752  -1.102  -0.365  N1   LD4   1  
LD4  C4   C1   C  0  1  N  N  N  -38.790  19.774  80.179  -0.859  -0.494  -0.046  C4   LD4   2  
LD4  C5   C2   C  0  1  N  N  N  -38.762  19.330  81.693  -1.946  -1.558   0.212  C5   LD4   3  
LD4  C6   C3   C  0  1  N  N  N  -39.701  20.097  82.641  -3.085  -1.022   0.941  C6   LD4   4  
LD4  C7   C4   C  0  1  N  N  N  -41.140  19.969  82.184  -3.806   0.100   0.165  C7   LD4   5  
LD4  C8   C5   C  0  1  N  N  N  -41.638  21.135  81.361  -3.031   1.378   0.343  C8   LD4   6  
LD4  C10  C6   C  0  1  N  N  N  -39.592  21.072  79.922  -1.280   0.344  -1.223  C10  LD4   7  
LD4  N    N2   N  0  1  Y  N  N  -39.495  17.281  77.413   1.577   0.738   0.397  N    LD4   8  
LD4  C    C7   C  0  1  Y  N  N  -37.800  17.476  75.657   3.913   0.789   0.369  C    LD4   9  
LD4  C1   C8   C  0  1  Y  N  N  -38.970  16.902  76.224   2.697   1.398   0.638  C1   LD4  10  
LD4  C2   C9   C  0  1  Y  N  N  -38.815  18.313  78.094   1.608  -0.491  -0.096  C2   LD4  11  
LD4  C3   C10  C  0  1  Y  N  N  -37.184  18.499  76.401   3.909  -0.498  -0.147  C3   LD4  12  
LD4  C9   C11  C  0  1  N  N  N  -41.122  21.011  79.947  -2.028   1.623  -0.800  C9   LD4  13  
LD4  N2   N3   N  0  1  N  N  N  -39.359  18.688  79.324   0.416  -1.153  -0.336  N2   LD4  14  
LD4  H1   H1   H  0  1  N  N  N  -37.750  19.954  79.868  -0.752   0.140   0.834  H1   LD4  15  
LD4  H2   H2   H  0  1  N  N  N  -39.037  18.266  81.736  -2.292  -1.948  -0.745  H2   LD4  16  
LD4  H3   H3   H  0  1  N  N  N  -37.734  19.458  82.062  -1.510  -2.374   0.788  H3   LD4  17  
LD4  H4   H4   H  0  1  N  N  N  -39.606  19.684  83.656  -3.793  -1.828   1.133  H4   LD4  18  
LD4  H5   H5   H  0  1  N  N  N  -39.417  21.160  82.649  -2.738  -0.623   1.895  H5   LD4  19  
LD4  H6   H6   H  0  1  N  N  N  -41.778  19.880  83.076  -3.850  -0.157  -0.893  H6   LD4  20  
LD4  H7   H7   H  0  1  N  N  N  -41.229  19.056  81.577  -4.816   0.224   0.555  H7   LD4  21  
LD4  H8   H8   H  0  1  N  N  N  -41.277  22.076  81.802  -3.731   2.212   0.383  H8   LD4  22  
LD4  H9   H9   H  0  1  N  N  N  -42.738  21.133  81.351  -2.485   1.331   1.286  H9   LD4  23  
LD4  H10  H10  H  0  1  N  N  N  -39.299  21.441  78.928  -0.393   0.625  -1.790  H10  LD4  24  
LD4  H11  H11  H  0  1  N  N  N  -39.285  21.799  80.688  -1.932  -0.250  -1.864  H11  LD4  25  
LD4  H12  H12  H  0  1  N  N  N  -37.406  17.145  74.708   4.843   1.305   0.556  H12  LD4  26  
LD4  H13  H13  H  0  1  N  N  N  -39.469  16.118  75.674   2.666   2.400   1.040  H13  LD4  27  
LD4  H14  H14  H  0  1  N  N  N  -36.295  18.960  75.996   4.838  -1.001  -0.367  H14  LD4  28  
LD4  H15  H15  H  0  1  N  N  N  -41.526  21.836  79.341  -2.566   2.016  -1.662  H15  LD4  29  
LD4  H16  H16  H  0  1  N  N  N  -41.452  20.050  79.525  -1.299   2.365  -0.475  H16  LD4  30  
LD4  H17  H17  H  0  1  N  N  N  -40.304  18.955  79.135   0.426  -2.053  -0.697  H17  LD4  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
LD4  C    C1   DOUB  Y  N   1  
LD4  C    C3   SING  Y  N   2  
LD4  C1   N    SING  Y  N   3  
LD4  C3   N1   DOUB  Y  N   4  
LD4  N    C2   DOUB  Y  N   5  
LD4  N1   C2   SING  Y  N   6  
LD4  C2   N2   SING  N  N   7  
LD4  N2   C4   SING  N  N   8  
LD4  C10  C9   SING  N  N   9  
LD4  C10  C4   SING  N  N  10  
LD4  C9   C8   SING  N  N  11  
LD4  C4   C5   SING  N  N  12  
LD4  C8   C7   SING  N  N  13  
LD4  C5   C6   SING  N  N  14  
LD4  C7   C6   SING  N  N  15  
LD4  C4   H1   SING  N  N  16  
LD4  C5   H2   SING  N  N  17  
LD4  C5   H3   SING  N  N  18  
LD4  C6   H4   SING  N  N  19  
LD4  C6   H5   SING  N  N  20  
LD4  C7   H6   SING  N  N  21  
LD4  C7   H7   SING  N  N  22  
LD4  C8   H8   SING  N  N  23  
LD4  C8   H9   SING  N  N  24  
LD4  C10  H10  SING  N  N  25  
LD4  C10  H11  SING  N  N  26  
LD4  C    H12  SING  N  N  27  
LD4  C1   H13  SING  N  N  28  
LD4  C3   H14  SING  N  N  29  
LD4  C9   H15  SING  N  N  30  
LD4  C9   H16  SING  N  N  31  
LD4  N2   H17  SING  N  N  32  
#   #
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
LD4  SMILES            ACDLabs               12.01  "n1c(nccc1)NC2CCCCCC2"  
LD4  InChI             InChI                 1.03   "InChI=1S/C11H17N3/c1-2-4-7-10(6-3-1)14-11-12-8-5-9-13-11/h5,8-10H,1-4,6-7H2,(H,12,13,14)"  
LD4  InChIKey          InChI                 1.03   DYFJUGGWBNHTMD-UHFFFAOYSA-N  
LD4  SMILES_CANONICAL  CACTVS                3.385  "C1CCCC(CC1)Nc2ncccn2"  
LD4  SMILES            CACTVS                3.385  "C1CCCC(CC1)Nc2ncccn2"  
LD4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cnc(nc1)NC2CCCCCC2"  
LD4  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cnc(nc1)NC2CCCCCC2"  
#   #
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
LD4  "SYSTEMATIC NAME"  ACDLabs               12.01  N-cycloheptylpyrimidin-2-amine  
LD4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-cycloheptylpyrimidin-2-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
LD4  "Create component"  2019-02-22  RCSB  
LD4  "Initial release"   2019-05-08  RCSB  
##
