data_ESV
#

_chem_comp.id                                   ESV
_chem_comp.name                                 "1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H17 N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        P1075
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-04-22
_chem_comp.pdbx_modified_date                   2022-05-13
_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                       231.297
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ESV
_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       7VLS
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
ESV  C10  C1   C  0  1  N  N  N  140.972  130.356  113.079   3.552   2.840   0.159  C10  ESV   1  
ESV  C13  C2   C  0  1  Y  N  N  134.544  132.500  113.808  -3.183  -0.555   0.672  C13  ESV   2  
ESV  C15  C3   C  0  1  Y  N  N  133.459  132.322  114.604  -4.173   0.413   0.617  C15  ESV   3  
ESV  C17  C4   C  0  1  N  N  N  137.849  132.555  115.974   1.073  -3.103  -0.150  C17  ESV   4  
ESV  C6   C5   C  0  1  N  N  N  140.383  132.729  112.464   2.037   0.855   0.091  C6   ESV   5  
ESV  C7   C6   C  0  1  N  N  N  141.152  131.833  113.473   2.092   2.382   0.163  C7   ESV   6  
ESV  C8   C7   C  0  1  N  N  N  140.995  132.545  111.071   2.717   0.380  -1.195  C8   ESV   7  
ESV  C9   C8   C  0  1  N  N  N  140.500  134.196  112.869   2.761   0.260   1.301  C9   ESV   8  
ESV  C11  C9   C  0  1  N  N  N  138.160  132.279  113.403   0.354  -0.853   0.022  C11  ESV   9  
ESV  C12  C10  C  0  1  Y  N  N  135.628  131.687  113.942  -1.989  -0.318  -0.004  C12  ESV  10  
ESV  C14  C11  C  0  1  Y  N  N  135.610  130.659  114.875  -1.835   0.872  -0.704  C14  ESV  11  
ESV  C16  C12  C  0  1  Y  N  N  133.453  131.304  115.540  -3.945   1.572  -0.101  C16  ESV  12  
ESV  N1   N1   N  0  1  N  N  N  138.959  132.347  112.394   0.639   0.416   0.094  N1   ESV  13  
ESV  N2   N2   N  0  1  N  N  N  136.784  131.875  113.061  -0.959  -1.265   0.023  N2   ESV  14  
ESV  N3   N3   N  0  1  N  N  N  138.646  132.589  114.752   1.369  -1.784  -0.054  N3   ESV  15  
ESV  N4   N4   N  0  1  Y  N  N  134.528  130.485  115.669  -2.803   1.766  -0.730  N4   ESV  16  
ESV  N5   N5   N  0  1  N  N  N  137.232  132.533  116.923   0.824  -4.208  -0.231  N5   ESV  17  
ESV  H1   H1   H  0  1  N  N  N  141.515  129.717  113.791   4.068   2.416   1.021  H1   ESV  18  
ESV  H2   H2   H  0  1  N  N  N  139.903  130.099  113.098   4.037   2.501  -0.757  H2   ESV  19  
ESV  H3   H3   H  0  1  N  N  N  141.369  130.196  112.066   3.592   3.928   0.210  H3   ESV  20  
ESV  H4   H4   H  0  1  N  N  N  134.547  133.287  113.068  -3.333  -1.468   1.229  H4   ESV  21  
ESV  H5   H5   H  0  1  N  N  N  132.603  132.973  114.507  -5.113   0.263   1.129  H5   ESV  22  
ESV  H6   H6   H  0  1  N  N  N  142.221  132.091  113.454   1.608   2.720   1.079  H6   ESV  23  
ESV  H7   H7   H  0  1  N  N  N  140.754  131.995  114.486   1.576   2.805  -0.699  H7   ESV  24  
ESV  H8   H8   H  0  1  N  N  N  142.059  132.824  111.097   2.550  -0.690  -1.320  H8   ESV  25  
ESV  H9   H9   H  0  1  N  N  N  140.900  131.493  110.765   2.298   0.915  -2.047  H9   ESV  26  
ESV  H10  H10  H  0  1  N  N  N  140.466  133.186  110.351   3.787   0.576  -1.133  H10  ESV  27  
ESV  H11  H11  H  0  1  N  N  N  140.063  134.337  113.868   2.378   0.717   2.213  H11  ESV  28  
ESV  H12  H12  H  0  1  N  N  N  141.561  134.487  112.888   2.590  -0.816   1.334  H12  ESV  29  
ESV  H13  H13  H  0  1  N  N  N  139.961  134.821  112.142   3.830   0.456   1.217  H13  ESV  30  
ESV  H14  H14  H  0  1  N  N  N  136.459  129.998  114.967  -0.913   1.066  -1.231  H14  ESV  31  
ESV  H15  H15  H  0  1  N  N  N  132.589  131.160  116.172  -4.714   2.329  -0.147  H15  ESV  32  
ESV  H16  H16  H  0  1  N  N  N  136.616  131.705  112.090  -1.171  -2.211   0.041  H16  ESV  33  
ESV  H17  H17  H  0  1  N  N  N  139.608  132.846  114.842   2.295  -1.495  -0.040  H17  ESV  34  
#   #
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
ESV  C8   C6   SING  N  N   1  
ESV  N1   C6   SING  N  N   2  
ESV  N1   C11  DOUB  N  N   3  
ESV  C6   C9   SING  N  N   4  
ESV  C6   C7   SING  N  N   5  
ESV  N2   C11  SING  N  N   6  
ESV  N2   C12  SING  N  N   7  
ESV  C10  C7   SING  N  N   8  
ESV  C11  N3   SING  N  N   9  
ESV  C13  C12  DOUB  Y  N  10  
ESV  C13  C15  SING  Y  N  11  
ESV  C12  C14  SING  Y  N  12  
ESV  C15  C16  DOUB  Y  N  13  
ESV  N3   C17  SING  N  N  14  
ESV  C14  N4   DOUB  Y  N  15  
ESV  C16  N4   SING  Y  N  16  
ESV  C17  N5   TRIP  N  N  17  
ESV  C10  H1   SING  N  N  18  
ESV  C10  H2   SING  N  N  19  
ESV  C10  H3   SING  N  N  20  
ESV  C13  H4   SING  N  N  21  
ESV  C15  H5   SING  N  N  22  
ESV  C7   H6   SING  N  N  23  
ESV  C7   H7   SING  N  N  24  
ESV  C8   H8   SING  N  N  25  
ESV  C8   H9   SING  N  N  26  
ESV  C8   H10  SING  N  N  27  
ESV  C9   H11  SING  N  N  28  
ESV  C9   H12  SING  N  N  29  
ESV  C9   H13  SING  N  N  30  
ESV  C14  H14  SING  N  N  31  
ESV  C16  H15  SING  N  N  32  
ESV  N2   H16  SING  N  N  33  
ESV  N3   H17  SING  N  N  34  
#   #
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
ESV  InChI             InChI                 1.03   "InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)"  
ESV  InChIKey          InChI                 1.03   HKZNADVVGXKQDL-UHFFFAOYSA-N  
ESV  SMILES_CANONICAL  CACTVS                3.385  "CCC(C)(C)N=C(NC#N)Nc1cccnc1"  
ESV  SMILES            CACTVS                3.385  "CCC(C)(C)N=C(NC#N)Nc1cccnc1"  
ESV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC(C)(C)/N=C(\NC#N)/Nc1cccnc1"  
ESV  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(C)(C)N=C(NC#N)Nc1cccnc1"  
#
_pdbx_chem_comp_identifier.comp_id          ESV
_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       "1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-yl-guanidine"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ESV
_pdbx_chem_comp_synonyms.name        P1075
_pdbx_chem_comp_synonyms.provenance  PUBCHEM
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ESV  "Create component"  2022-04-22  PDBJ  
ESV  "Initial release"   2022-05-18  RCSB  
##
