data_NRV
#

_chem_comp.id                                   NRV
_chem_comp.name                                 "N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H20 F N5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-28
_chem_comp.pdbx_modified_date                   2019-08-30
_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                       333.427
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NRV
_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       6P3V
_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
NRV  C01  C1   C  0  1  N  N  N  21.731  -11.371  36.520  -3.372   3.123  -0.285  C01  NRV   1  
NRV  N02  N1   N  0  1  Y  N  N  21.031  -11.876  35.366  -3.053   1.701  -0.144  N02  NRV   2  
NRV  C03  C2   C  0  1  Y  N  N  21.488  -12.746  34.414  -3.992   0.685  -0.041  C03  NRV   3  
NRV  C04  C3   C  0  1  Y  N  N  22.740  -13.389  34.255  -5.383   0.695  -0.039  C04  NRV   4  
NRV  C05  C4   C  0  1  Y  N  N  22.916  -14.225  33.156  -6.082  -0.487   0.080  C05  NRV   5  
NRV  C06  C5   C  0  1  Y  N  N  21.892  -14.441  32.198  -5.409  -1.696   0.199  C06  NRV   6  
NRV  F07  F1   F  0  1  N  N  N  22.141  -15.276  31.141  -6.107  -2.847   0.315  F07  NRV   7  
NRV  C08  C6   C  0  1  Y  N  N  20.650  -13.819  32.328  -4.029  -1.725   0.199  C08  NRV   8  
NRV  C09  C7   C  0  1  Y  N  N  20.472  -12.981  33.452  -3.312  -0.536   0.079  C09  NRV   9  
NRV  C10  C8   C  0  1  Y  N  N  19.352  -12.184  33.872  -1.874  -0.217   0.043  C10  NRV  10  
NRV  C11  C9   C  0  1  Y  N  N  19.755  -11.537  35.047  -1.782   1.183  -0.100  C11  NRV  11  
NRV  N12  N2   N  0  1  Y  N  N  18.857  -10.712  35.648  -0.573   1.733  -0.160  N12  NRV  12  
NRV  C13  C10  C  0  1  Y  N  N  17.642  -10.556  35.097   0.498   0.955  -0.083  C13  NRV  13  
NRV  S14  S1   S  0  1  N  N  N  16.502   -9.443  35.943   2.101   1.681  -0.161  S14  NRV  14  
NRV  C15  C11  C  0  1  N  N  N  17.383   -7.847  36.269   3.127   0.197  -0.012  C15  NRV  15  
NRV  C16  C12  C  0  1  N  N  N  18.439   -7.971  37.353   4.604   0.592  -0.056  C16  NRV  16  
NRV  N17  N3   N  0  1  N  N  N  18.178   -7.225  38.617   5.437  -0.613   0.064  N17  NRV  17  
NRV  C18  C13  C  0  1  N  N  N  19.510   -6.983  39.259   5.273  -1.485  -1.106  C18  NRV  18  
NRV  C19  C14  C  0  1  N  N  N  20.142   -8.308  39.702   5.818  -2.878  -0.784  C19  NRV  19  
NRV  C20  C15  C  0  1  N  N  N  17.441   -5.932  38.441   6.848  -0.259   0.264  C20  NRV  20  
NRV  C21  C16  C  0  1  N  N  N  16.517   -5.611  39.574   7.057   0.211   1.705  C21  NRV  21  
NRV  N22  N4   N  0  1  Y  N  N  17.266  -11.152  33.994   0.386  -0.363   0.052  N22  NRV  22  
NRV  N23  N5   N  0  1  Y  N  N  18.122  -11.987  33.361  -0.766  -0.939   0.111  N23  NRV  23  
NRV  H1   H1   H  0  1  N  N  N  21.073  -10.689  37.079  -3.449   3.578   0.702  H1   NRV  24  
NRV  H2   H2   H  0  1  N  N  N  22.024  -12.211  37.167  -2.583   3.618  -0.852  H2   NRV  25  
NRV  H3   H3   H  0  1  N  N  N  22.630  -10.828  36.194  -4.320   3.233  -0.811  H3   NRV  26  
NRV  H4   H4   H  0  1  N  N  N  23.537  -13.235  34.967  -5.916   1.630  -0.131  H4   NRV  27  
NRV  H5   H5   H  0  1  N  N  N  23.864  -14.726  33.028  -7.162  -0.473   0.082  H5   NRV  28  
NRV  H6   H6   H  0  1  N  N  N  19.863  -13.971  31.605  -3.507  -2.665   0.291  H6   NRV  29  
NRV  H7   H7   H  0  1  N  N  N  17.870   -7.518  35.339   2.911  -0.300   0.934  H7   NRV  30  
NRV  H8   H8   H  0  1  N  N  N  16.644   -7.095  36.582   2.907  -0.480  -0.837  H8   NRV  31  
NRV  H9   H9   H  0  1  N  N  N  18.535   -9.037  37.607   4.820   1.089  -1.002  H9   NRV  32  
NRV  H10  H10  H  0  1  N  N  N  19.390   -7.605  36.938   4.824   1.270   0.769  H10  NRV  33  
NRV  H12  H12  H  0  1  N  N  N  20.176   -6.488  38.536   4.215  -1.559  -1.359  H12  NRV  34  
NRV  H13  H13  H  0  1  N  N  N  19.376   -6.335  40.137   5.821  -1.067  -1.950  H13  NRV  35  
NRV  H14  H14  H  0  1  N  N  N  21.118   -8.111  40.170   6.872  -2.802  -0.516  H14  NRV  36  
NRV  H15  H15  H  0  1  N  N  N  19.481   -8.805  40.427   5.261  -3.302   0.051  H15  NRV  37  
NRV  H16  H16  H  0  1  N  N  N  20.281   -8.959  38.826   5.710  -3.521  -1.657  H16  NRV  38  
NRV  H17  H17  H  0  1  N  N  N  18.178   -5.120  38.353   7.472  -1.132   0.073  H17  NRV  39  
NRV  H18  H18  H  0  1  N  N  N  16.849   -5.992  37.516   7.123   0.541  -0.423  H18  NRV  40  
NRV  H19  H19  H  0  1  N  N  N  16.013   -4.653  39.377   6.510   1.139   1.868  H19  NRV  41  
NRV  H20  H20  H  0  1  N  N  N  15.765   -6.408  39.671   6.692  -0.552   2.393  H20  NRV  42  
NRV  H21  H21  H  0  1  N  N  N  17.094   -5.536  40.508   8.120   0.380   1.882  H21  NRV  43  
#   #
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
NRV  F07  C06  SING  N  N   1  
NRV  C06  C08  DOUB  Y  N   2  
NRV  C06  C05  SING  Y  N   3  
NRV  C08  C09  SING  Y  N   4  
NRV  C05  C04  DOUB  Y  N   5  
NRV  N23  C10  DOUB  Y  N   6  
NRV  N23  N22  SING  Y  N   7  
NRV  C09  C10  SING  Y  N   8  
NRV  C09  C03  DOUB  Y  N   9  
NRV  C10  C11  SING  Y  N  10  
NRV  N22  C13  DOUB  Y  N  11  
NRV  C04  C03  SING  Y  N  12  
NRV  C03  N02  SING  Y  N  13  
NRV  C11  N02  SING  Y  N  14  
NRV  C11  N12  DOUB  Y  N  15  
NRV  C13  N12  SING  Y  N  16  
NRV  C13  S14  SING  N  N  17  
NRV  N02  C01  SING  N  N  18  
NRV  S14  C15  SING  N  N  19  
NRV  C15  C16  SING  N  N  20  
NRV  C16  N17  SING  N  N  21  
NRV  C20  N17  SING  N  N  22  
NRV  C20  C21  SING  N  N  23  
NRV  N17  C18  SING  N  N  24  
NRV  C18  C19  SING  N  N  25  
NRV  C01  H1   SING  N  N  26  
NRV  C01  H2   SING  N  N  27  
NRV  C01  H3   SING  N  N  28  
NRV  C04  H4   SING  N  N  29  
NRV  C05  H5   SING  N  N  30  
NRV  C08  H6   SING  N  N  31  
NRV  C15  H7   SING  N  N  32  
NRV  C15  H8   SING  N  N  33  
NRV  C16  H9   SING  N  N  34  
NRV  C16  H10  SING  N  N  35  
NRV  C18  H12  SING  N  N  36  
NRV  C18  H13  SING  N  N  37  
NRV  C19  H14  SING  N  N  38  
NRV  C19  H15  SING  N  N  39  
NRV  C19  H16  SING  N  N  40  
NRV  C20  H17  SING  N  N  41  
NRV  C20  H18  SING  N  N  42  
NRV  C21  H19  SING  N  N  43  
NRV  C21  H20  SING  N  N  44  
NRV  C21  H21  SING  N  N  45  
#   #
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
NRV  SMILES            ACDLabs               12.01  "Cn2c1ccc(cc1c3c2nc(SCCN(CC)CC)nn3)F"  
NRV  InChI             InChI                 1.03   "InChI=1S/C16H20FN5S/c1-4-22(5-2)8-9-23-16-18-15-14(19-20-16)12-10-11(17)6-7-13(12)21(15)3/h6-7,10H,4-5,8-9H2,1-3H3"  
NRV  InChIKey          InChI                 1.03   CBDNCFPVVCMFOD-UHFFFAOYSA-N  
NRV  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)CCSc1nnc2c3cc(F)ccc3n(C)c2n1"  
NRV  SMILES            CACTVS                3.385  "CCN(CC)CCSc1nnc2c3cc(F)ccc3n(C)c2n1"  
NRV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)CCSc1nc2c(c3cc(ccc3n2C)F)nn1"  
NRV  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)CCSc1nc2c(c3cc(ccc3n2C)F)nn1"  
#   #
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
NRV  "SYSTEMATIC NAME"  ACDLabs               12.01  "N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine"  
NRV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N},~{N}-diethyl-2-[(8-fluoranyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NRV  "Create component"  2019-05-28  RCSB  
NRV  "Initial release"   2019-09-04  RCSB  
##
