data_B1V
#

_chem_comp.id                                   B1V
_chem_comp.name                                 "2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-OL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H14 F3 N3 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-06-22
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       321.319
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    B1V
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1TOU
_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
B1V  F27   F27   F  0  1  N  N  N  21.491  5.646   4.624  -1.837   0.243   4.752  F27   B1V   1  
B1V  C24   C24   C  0  1  N  N  N  20.312  5.057   4.636  -0.441   0.159   4.804  C24   B1V   2  
B1V  F25   F25   F  0  1  N  N  N  19.673  5.436   5.648  -0.069  -0.966   5.545  F25   B1V   3  
B1V  F26   F26   F  0  1  N  N  N  20.480  3.746   4.679   0.071   1.309   5.413  F26   B1V   4  
B1V  C9    C9    C  0  1  Y  N  N  19.587  5.422   3.430   0.106   0.044   3.405  C9    B1V   5  
B1V  N11   N11   N  0  1  Y  N  N  19.925  4.853   2.250  -0.711   0.034   2.364  N11   B1V   6  
B1V  C7    C7    C  0  1  Y  N  N  18.577  6.384   3.460   1.469  -0.051   3.195  C7    B1V   7  
B1V  C5    C5    C  0  1  Y  N  N  17.933  6.711   2.270   1.935  -0.157   1.885  C5    B1V   8  
B1V  O13   O13   O  0  1  N  N  N  16.936  7.635   2.246   3.263  -0.253   1.633  O13   B1V   9  
B1V  N3    N3    N  0  1  Y  N  N  18.300  6.119   1.125   1.059  -0.155   0.887  N3    B1V  10  
B1V  C1    C1    C  0  1  Y  N  N  19.291  5.197   1.121  -0.240  -0.066   1.130  C1    B1V  11  
B1V  S14   S14   S  0  1  N  N  N  19.716  4.453  -0.402  -1.369  -0.074  -0.222  S14   B1V  12  
B1V  C15   C15   C  0  1  N  N  N  21.066  3.337   0.070  -0.206  -0.227  -1.601  C15   B1V  13  
B1V  C16   C16   C  0  1  N  N  N  22.416  3.990  -0.169  -0.969  -0.255  -2.901  C16   B1V  14  
B1V  O23   O23   O  0  1  N  N  N  22.621  4.646  -1.183  -2.179  -0.179  -2.895  O23   B1V  15  
B1V  N17   N17   N  0  1  N  N  N  23.475  3.806   0.761  -0.306  -0.364  -4.069  N17   B1V  16  
B1V  C18   C18   C  0  1  N  N  N  23.024  3.854   2.166   1.160  -0.451  -4.092  C18   B1V  17  
B1V  C19   C19   C  0  1  N  N  N  24.151  3.395   3.096   1.707   0.626  -5.026  C19   B1V  18  
B1V  C20   C20   C  0  1  N  N  N  25.489  4.096   2.810   1.048   0.491  -6.400  C20   B1V  19  
B1V  C21   C21   C  0  1  N  N  N  25.787  4.378   1.332  -0.463   0.689  -6.264  C21   B1V  20  
B1V  C22   C22   C  0  1  N  N  N  24.550  4.796   0.548  -1.035  -0.393  -5.344  C22   B1V  21  
B1V  H7    H7    H  0  1  N  N  N  18.293  6.876   4.406   2.158  -0.046   4.027  H7    B1V  22  
B1V  H13   H13   H  0  1  N  N  N  16.497  7.858   1.434   3.479  -1.196   1.635  H13   B1V  23  
B1V  H151  1H15  H  0  0  N  N  N  20.987  2.353  -0.447   0.364  -1.149  -1.495  H151  B1V  24  
B1V  H152  2H15  H  0  0  N  N  N  20.960  2.983   1.122   0.474   0.623  -1.598  H152  B1V  25  
B1V  H181  1H18  H  0  0  N  N  N  22.088  3.269   2.324   1.552  -0.297  -3.087  H181  B1V  26  
B1V  H182  2H18  H  0  0  N  N  N  22.636  4.861   2.446   1.457  -1.434  -4.456  H182  B1V  27  
B1V  H191  1H19  H  0  0  N  N  N  24.267  2.287   3.063   2.786   0.508  -5.127  H191  B1V  28  
B1V  H192  2H19  H  0  0  N  N  N  23.859  3.516   4.165   1.486   1.610  -4.611  H192  B1V  29  
B1V  H201  1H20  H  0  0  N  N  N  26.327  3.517   3.264   1.249  -0.501  -6.803  H201  B1V  30  
B1V  H202  2H20  H  0  0  N  N  N  25.558  5.040   3.399   1.454   1.245  -7.074  H202  B1V  31  
B1V  H211  1H21  H  0  0  N  N  N  26.287  3.505   0.852  -0.929   0.616  -7.246  H211  B1V  32  
B1V  H212  2H21  H  0  0  N  N  N  26.600  5.133   1.226  -0.664   1.672  -5.838  H212  B1V  33  
B1V  H221  1H22  H  0  0  N  N  N  24.224  5.833   0.797  -0.915  -1.370  -5.811  H221  B1V  34  
B1V  H222  2H22  H  0  0  N  N  N  24.770  4.954  -0.534  -2.093  -0.199  -5.164  H222  B1V  35  
#   #
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
B1V  F27  C24   SING  N  N   1  
B1V  C24  F25   SING  N  N   2  
B1V  C24  F26   SING  N  N   3  
B1V  C24  C9    SING  N  N   4  
B1V  C9   N11   DOUB  Y  N   5  
B1V  C9   C7    SING  Y  N   6  
B1V  N11  C1    SING  Y  N   7  
B1V  C7   C5    DOUB  Y  N   8  
B1V  C7   H7    SING  N  N   9  
B1V  C5   O13   SING  N  N  10  
B1V  C5   N3    SING  Y  N  11  
B1V  O13  H13   SING  N  N  12  
B1V  N3   C1    DOUB  Y  N  13  
B1V  C1   S14   SING  N  N  14  
B1V  S14  C15   SING  N  N  15  
B1V  C15  C16   SING  N  N  16  
B1V  C15  H151  SING  N  N  17  
B1V  C15  H152  SING  N  N  18  
B1V  C16  O23   DOUB  N  N  19  
B1V  C16  N17   SING  N  N  20  
B1V  N17  C18   SING  N  N  21  
B1V  N17  C22   SING  N  N  22  
B1V  C18  C19   SING  N  N  23  
B1V  C18  H181  SING  N  N  24  
B1V  C18  H182  SING  N  N  25  
B1V  C19  C20   SING  N  N  26  
B1V  C19  H191  SING  N  N  27  
B1V  C19  H192  SING  N  N  28  
B1V  C20  C21   SING  N  N  29  
B1V  C20  H201  SING  N  N  30  
B1V  C20  H202  SING  N  N  31  
B1V  C21  C22   SING  N  N  32  
B1V  C21  H211  SING  N  N  33  
B1V  C21  H212  SING  N  N  34  
B1V  C22  H221  SING  N  N  35  
B1V  C22  H222  SING  N  N  36  
#   #
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
B1V  SMILES            ACDLabs               10.04  "O=C(N1CCCCC1)CSc2nc(cc(O)n2)C(F)(F)F"  
B1V  SMILES_CANONICAL  CACTVS                3.341  "Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F"  
B1V  SMILES            CACTVS                3.341  "Oc1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F"  
B1V  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F"  
B1V  SMILES            "OpenEye OEToolkits"  1.5.0  "c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F"  
B1V  InChI             InChI                 1.03   "InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)"  
B1V  InChIKey          InChI                 1.03   UDBHGUOSOKOIAX-UHFFFAOYSA-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
B1V  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol"  
B1V  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-yl-ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
B1V  "Create component"   2004-06-22  RCSB  
B1V  "Modify descriptor"  2011-06-04  RCSB  
B1V  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     B1V
_pdbx_chem_comp_synonyms.name        "2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
