data_OYT
#

_chem_comp.id                                   OYT
_chem_comp.name                                 "9-cyclopropyl-~{N}-methyl-purin-6-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H11 N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-08
_chem_comp.pdbx_modified_date                   2021-04-09
_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                       189.217
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OYT
_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       6YM6
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
OYT  C10  C1   C  0  1  Y  N  N  1.678   2.891  3.215   1.298   1.482  -0.109  C10  OYT   1  
OYT  N12  N1   N  0  1  Y  N  N  3.467   1.741  6.041  -0.043  -1.776  -0.106  N12  OYT   2  
OYT  C13  C2   C  0  1  Y  N  N  3.584   0.480  6.462  -1.321  -2.092  -0.056  C13  OYT   3  
OYT  C01  C3   C  0  1  N  N  N  1.754  -2.740  4.470  -4.393   0.644   0.134  C01  OYT   4  
OYT  C03  C4   C  0  1  Y  N  N  2.274  -0.304  4.717  -1.985   0.117   0.018  C03  OYT   5  
OYT  C04  C5   C  0  1  Y  N  N  2.116   1.016  4.228  -0.636   0.504  -0.034  C04  OYT   6  
OYT  C05  C6   C  0  1  Y  N  N  2.738   2.009  4.927   0.341  -0.504  -0.098  C05  OYT   7  
OYT  C07  C7   C  0  1  N  N  N  2.882   4.493  4.654   2.870  -0.490  -0.201  C07  OYT   8  
OYT  C08  C8   C  0  1  N  N  N  2.542   5.324  5.895   3.848  -0.199   0.939  C08  OYT   9  
OYT  C09  C9   C  0  1  N  N  N  2.070   5.785  4.518   4.078   0.418  -0.442  C09  OYT  10  
OYT  N02  N2   N  0  1  N  N  N  1.612  -1.367  3.998  -2.992   1.066   0.082  N02  OYT  11  
OYT  N06  N3   N  0  1  Y  N  N  2.447   3.156  4.273   1.550   0.143  -0.138  N06  OYT  12  
OYT  N11  N4   N  0  1  Y  N  N  1.469   1.566  3.152   0.015   1.692  -0.049  N11  OYT  13  
OYT  N14  N5   N  0  1  Y  N  N  2.988  -0.527  5.819  -2.274  -1.180   0.004  N14  OYT  14  
OYT  H1   H1   H  0  1  N  N  N  1.288   3.622  2.523   2.052   2.255  -0.130  H1   OYT  15  
OYT  H2   H2   H  0  1  N  N  N  4.174   0.269  7.342  -1.599  -3.135  -0.065  H2   OYT  16  
OYT  H3   H3   H  0  1  N  N  N  1.189  -3.415  3.811  -4.633   0.065  -0.758  H3   OYT  17  
OYT  H4   H4   H  0  1  N  N  N  2.817  -3.023  4.460  -4.555   0.029   1.020  H4   OYT  18  
OYT  H5   H5   H  0  1  N  N  N  1.363  -2.817  5.495  -5.036   1.523   0.180  H5   OYT  19  
OYT  H6   H6   H  0  1  N  N  N  3.926   4.670  4.356   2.893  -1.486  -0.643  H6   OYT  20  
OYT  H7   H7   H  0  1  N  N  N  3.334   5.879  6.419   3.510   0.463   1.736  H7   OYT  21  
OYT  H8   H8   H  0  1  N  N  N  1.814   4.945  6.627   4.514  -1.005   1.248  H8   OYT  22  
OYT  H9   H9   H  0  1  N  N  N  2.522   6.672  4.050   4.896   0.018  -1.042  H9   OYT  23  
OYT  H10  H10  H  0  1  N  N  N  1.002   5.738  4.259   3.891   1.486  -0.554  H10  OYT  24  
OYT  H11  H11  H  0  1  N  N  N  1.956  -1.343  3.059  -2.769   2.010   0.091  H11  OYT  25  
#   #
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
OYT  N11  C10  DOUB  Y  N   1  
OYT  N11  C04  SING  Y  N   2  
OYT  C10  N06  SING  Y  N   3  
OYT  N02  C01  SING  N  N   4  
OYT  N02  C03  SING  N  N   5  
OYT  C04  C03  DOUB  Y  N   6  
OYT  C04  C05  SING  Y  N   7  
OYT  N06  C07  SING  N  N   8  
OYT  N06  C05  SING  Y  N   9  
OYT  C09  C07  SING  N  N  10  
OYT  C09  C08  SING  N  N  11  
OYT  C07  C08  SING  N  N  12  
OYT  C03  N14  SING  Y  N  13  
OYT  C05  N12  DOUB  Y  N  14  
OYT  N14  C13  DOUB  Y  N  15  
OYT  N12  C13  SING  Y  N  16  
OYT  C10  H1   SING  N  N  17  
OYT  C13  H2   SING  N  N  18  
OYT  C01  H3   SING  N  N  19  
OYT  C01  H4   SING  N  N  20  
OYT  C01  H5   SING  N  N  21  
OYT  C07  H6   SING  N  N  22  
OYT  C08  H7   SING  N  N  23  
OYT  C08  H8   SING  N  N  24  
OYT  C09  H9   SING  N  N  25  
OYT  C09  H10  SING  N  N  26  
OYT  N02  H11  SING  N  N  27  
#   #
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
OYT  InChI             InChI                 1.03   "InChI=1S/C9H11N5/c1-10-8-7-9(12-4-11-8)14(5-13-7)6-2-3-6/h4-6H,2-3H2,1H3,(H,10,11,12)"  
OYT  InChIKey          InChI                 1.03   GSKXLJNKAAXSOE-UHFFFAOYSA-N  
OYT  SMILES_CANONICAL  CACTVS                3.385  "CNc1ncnc2n(cnc12)C3CC3"  
OYT  SMILES            CACTVS                3.385  "CNc1ncnc2n(cnc12)C3CC3"  
OYT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1c2c(ncn1)n(cn2)C3CC3"  
OYT  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1c2c(ncn1)n(cn2)C3CC3"  
#
_pdbx_chem_comp_identifier.comp_id          OYT
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "9-cyclopropyl-~{N}-methyl-purin-6-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
OYT  "Create component"  2020-04-08  PDBE  
OYT  "Initial release"   2021-04-14  RCSB  
##
