data_RMV
#

_chem_comp.id                                   RMV
_chem_comp.name                                 "2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H25 N5 O S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-17
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       379.543
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RMV
_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       6VV0
_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
RMV  C12  C1   C  0  1  N  N  N  18.202  -13.120  42.597  -7.685   0.367   1.124  C12  RMV   1  
RMV  C13  C2   C  0  1  N  N  N  17.750  -12.648  43.988  -9.033   1.002   0.775  C13  RMV   2  
RMV  C18  C3   C  0  1  Y  N  N  19.570  -11.198  35.657   3.910   0.997  -0.120  C18  RMV   3  
RMV  C20  C4   C  0  1  Y  N  N  20.818  -11.733  35.965   3.987  -0.374   0.095  C20  RMV   4  
RMV  C21  C5   C  0  1  Y  N  N  21.304  -12.870  35.093   5.370  -0.858   0.167  C21  RMV   5  
RMV  C22  C6   C  0  1  Y  N  N  20.303  -13.137  34.103   6.280   0.093   0.015  C22  RMV   6  
RMV  C23  C7   C  0  1  N  N  N  20.749  -14.278  33.196   7.686  -0.493   0.102  C23  RMV   7  
RMV  C10  C8   C  0  1  N  N  N  19.926  -11.873  41.599  -5.835  -0.888   0.195  C10  RMV   8  
RMV  C14  C9   C  0  1  N  N  N  17.863  -12.152  40.374  -8.111  -1.608  -0.211  C14  RMV   9  
RMV  C15  C10  C  0  1  N  N  N  18.653  -13.037  39.404  -7.927  -2.143  -1.632  C15  RMV  10  
RMV  C24  C11  C  0  1  N  N  N  22.260  -14.353  33.479   7.496  -2.008  -0.105  C24  RMV  11  
RMV  C25  C12  C  0  1  N  N  N  22.462  -13.822  34.889   6.050  -2.211   0.377  C25  RMV  12  
RMV  N01  N1   N  0  1  N  N  N  22.841  -11.691  37.414   2.789  -2.466   0.428  N01  RMV  13  
RMV  C02  C13  C  0  1  Y  N  N  21.536  -11.183  37.048   2.774  -1.100   0.212  C02  RMV  14  
RMV  N03  N2   N  0  1  Y  N  N  21.007  -10.189  37.725   1.626  -0.447   0.112  N03  RMV  15  
RMV  C04  C14  C  0  1  Y  N  N  19.809   -9.699  37.405   1.599   0.864  -0.094  C04  RMV  16  
RMV  S05  S1   S  0  1  N  N  N  19.183   -8.328  38.415   0.041   1.677  -0.219  S05  RMV  17  
RMV  C06  C15  C  0  1  N  N  N  20.486   -7.830  39.607  -1.069   0.265   0.005  C06  RMV  18  
RMV  C07  C16  C  0  1  N  N  N  20.118   -8.075  41.087  -2.499   0.734  -0.066  C07  RMV  19  
RMV  N08  N3   N  0  1  N  N  N  19.997   -9.392  41.698  -3.506  -0.151   0.074  N08  RMV  20  
RMV  C09  C17  C  0  1  N  N  N  20.245  -10.569  40.891  -4.897   0.305   0.005  C09  RMV  21  
RMV  N11  N4   N  0  1  N  N  N  18.489  -12.010  41.693  -7.225  -0.455  -0.003  N11  RMV  22  
RMV  O16  O1   O  0  1  N  N  N  19.928   -7.148  41.785  -2.744   1.908  -0.250  O16  RMV  23  
RMV  N17  N5   N  0  1  Y  N  N  19.088  -10.181  36.392   2.704   1.578  -0.209  N17  RMV  24  
RMV  S19  S2   S  0  1  Y  N  N  19.013  -12.058  34.347   5.527   1.668  -0.236  S19  RMV  25  
RMV  H1   H1   H  0  1  N  N  N  17.403  -13.735  42.157  -6.955   1.151   1.324  H1   RMV  26  
RMV  H2   H2   H  0  1  N  N  N  19.112  -13.727  42.710  -7.798  -0.260   2.009  H2   RMV  27  
RMV  H3   H3   H  0  1  N  N  N  17.548  -13.522  44.625  -8.921   1.629  -0.109  H3   RMV  28  
RMV  H4   H4   H  0  1  N  N  N  18.544  -12.038  44.444  -9.763   0.218   0.575  H4   RMV  29  
RMV  H5   H5   H  0  1  N  N  N  16.834  -12.046  43.891  -9.375   1.612   1.612  H5   RMV  30  
RMV  H6   H6   H  0  1  N  N  N  20.553  -14.046  32.139   8.325  -0.080  -0.678  H6   RMV  31  
RMV  H7   H7   H  0  1  N  N  N  20.247  -15.219  33.464   8.111  -0.295   1.086  H7   RMV  32  
RMV  H8   H8   H  0  1  N  N  N  20.342  -12.716  41.027  -5.589  -1.663  -0.532  H8   RMV  33  
RMV  H9   H9   H  0  1  N  N  N  20.364  -11.863  42.608  -5.718  -1.286   1.203  H9   RMV  34  
RMV  H10  H10  H  0  1  N  N  N  17.764  -11.151  39.928  -9.147  -1.300  -0.071  H10  RMV  35  
RMV  H11  H11  H  0  1  N  N  N  16.864  -12.593  40.510  -7.864  -2.390   0.507  H11  RMV  36  
RMV  H12  H12  H  0  1  N  N  N  18.121  -13.094  38.443  -8.202  -1.371  -2.350  H12  RMV  37  
RMV  H13  H13  H  0  1  N  N  N  19.652  -12.606  39.245  -6.884  -2.424  -1.782  H13  RMV  38  
RMV  H14  H14  H  0  1  N  N  N  18.753  -14.047  39.828  -8.562  -3.017  -1.777  H14  RMV  39  
RMV  H15  H15  H  0  1  N  N  N  22.608  -15.394  33.412   7.589  -2.273  -1.159  H15  RMV  40  
RMV  H16  H16  H  0  1  N  N  N  22.813  -13.734  32.757   8.200  -2.577   0.502  H16  RMV  41  
RMV  H17  H17  H  0  1  N  N  N  22.429  -14.640  35.623   6.037  -2.473   1.435  H17  RMV  42  
RMV  H18  H18  H  0  1  N  N  N  23.423  -13.293  34.973   5.558  -2.984  -0.212  H18  RMV  43  
RMV  H19  H19  H  0  1  N  N  N  23.193  -11.176  38.196   3.635  -2.936   0.500  H19  RMV  44  
RMV  H20  H20  H  0  1  N  N  N  22.766  -12.658  37.659   1.955  -2.954   0.507  H20  RMV  45  
RMV  H21  H21  H  0  1  N  N  N  21.398   -8.401  39.379  -0.887  -0.468  -0.781  H21  RMV  46  
RMV  H22  H22  H  0  1  N  N  N  20.683   -6.756  39.474  -0.884  -0.192   0.977  H22  RMV  47  
RMV  H23  H23  H  0  1  N  N  N  19.746   -9.482  42.662  -3.311  -1.089   0.221  H23  RMV  48  
RMV  H24  H24  H  0  1  N  N  N  21.308  -10.578  40.608  -5.082   0.762  -0.967  H24  RMV  49  
RMV  H25  H25  H  0  1  N  N  N  19.625  -10.505  39.985  -5.078   1.038   0.791  H25  RMV  50  
#   #
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
RMV  C23  C24  SING  N  N   1  
RMV  C23  C22  SING  N  N   2  
RMV  C24  C25  SING  N  N   3  
RMV  C22  S19  SING  Y  N   4  
RMV  C22  C21  DOUB  Y  N   5  
RMV  S19  C18  SING  Y  N   6  
RMV  C25  C21  SING  N  N   7  
RMV  C21  C20  SING  Y  N   8  
RMV  C18  C20  DOUB  Y  N   9  
RMV  C18  N17  SING  Y  N  10  
RMV  C20  C02  SING  Y  N  11  
RMV  N17  C04  DOUB  Y  N  12  
RMV  C02  N01  SING  N  N  13  
RMV  C02  N03  DOUB  Y  N  14  
RMV  C04  N03  SING  Y  N  15  
RMV  C04  S05  SING  N  N  16  
RMV  S05  C06  SING  N  N  17  
RMV  C15  C14  SING  N  N  18  
RMV  C06  C07  SING  N  N  19  
RMV  C14  N11  SING  N  N  20  
RMV  C09  C10  SING  N  N  21  
RMV  C09  N08  SING  N  N  22  
RMV  C07  N08  SING  N  N  23  
RMV  C07  O16  DOUB  N  N  24  
RMV  C10  N11  SING  N  N  25  
RMV  N11  C12  SING  N  N  26  
RMV  C12  C13  SING  N  N  27  
RMV  C12  H1   SING  N  N  28  
RMV  C12  H2   SING  N  N  29  
RMV  C13  H3   SING  N  N  30  
RMV  C13  H4   SING  N  N  31  
RMV  C13  H5   SING  N  N  32  
RMV  C23  H6   SING  N  N  33  
RMV  C23  H7   SING  N  N  34  
RMV  C10  H8   SING  N  N  35  
RMV  C10  H9   SING  N  N  36  
RMV  C14  H10  SING  N  N  37  
RMV  C14  H11  SING  N  N  38  
RMV  C15  H12  SING  N  N  39  
RMV  C15  H13  SING  N  N  40  
RMV  C15  H14  SING  N  N  41  
RMV  C24  H15  SING  N  N  42  
RMV  C24  H16  SING  N  N  43  
RMV  C25  H17  SING  N  N  44  
RMV  C25  H18  SING  N  N  45  
RMV  N01  H19  SING  N  N  46  
RMV  N01  H20  SING  N  N  47  
RMV  C06  H21  SING  N  N  48  
RMV  C06  H22  SING  N  N  49  
RMV  N08  H23  SING  N  N  50  
RMV  C09  H24  SING  N  N  51  
RMV  C09  H25  SING  N  N  52  
#   #
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
RMV  SMILES            ACDLabs               12.01  "C(C)N(CCNC(CSc1nc(c2c(n1)sc3c2CCC3)N)=O)CC"  
RMV  InChI             InChI                 1.03   "InChI=1S/C17H25N5OS2/c1-3-22(4-2)9-8-19-13(23)10-24-17-20-15(18)14-11-6-5-7-12(11)25-16(14)21-17/h3-10H2,1-2H3,(H,19,23)(H2,18,20,21)"  
RMV  InChIKey          InChI                 1.03   IBVCPFKCFDMQIP-UHFFFAOYSA-N  
RMV  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCc3sc2n1"  
RMV  SMILES            CACTVS                3.385  "CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCc3sc2n1"  
RMV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCC3)N"  
RMV  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCC3)N"  
#   #
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
RMV  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide"  
RMV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[(12-azanyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-10-yl)sulfanyl]-~{N}-[2-(diethylamino)ethyl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RMV  "Create component"  2020-02-17  RCSB  
RMV  "Initial release"   2020-06-03  RCSB  
##
