data_BVY # _chem_comp.id BVY _chem_comp.name "(3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 F N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-28 _chem_comp.pdbx_modified_date 2018-02-02 _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 389.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVY _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 6AQQ _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 BVY C02 C1 C 0 1 N N N 13.973 -49.197 25.510 7.390 1.501 0.322 C02 BVY 1 BVY C04 C2 C 0 1 N N R 14.477 -46.931 24.914 7.615 -0.638 -0.467 C04 BVY 2 BVY C05 C3 C 0 1 N N N 15.825 -46.196 25.146 7.178 -1.870 0.349 C05 BVY 3 BVY C07 C4 C 0 1 N N S 15.871 -47.491 23.203 5.090 -0.664 -0.876 C07 BVY 4 BVY C08 C5 C 0 1 N N N 16.231 -48.633 22.265 3.958 0.356 -0.734 C08 BVY 5 BVY C09 C6 C 0 1 N N N 17.760 -48.670 21.992 2.626 -0.381 -0.576 C09 BVY 6 BVY C10 C7 C 0 1 N N N 18.093 -49.763 20.953 1.494 0.639 -0.434 C10 BVY 7 BVY C11 C8 C 0 1 N N N 19.589 -49.592 20.569 0.162 -0.097 -0.276 C11 BVY 8 BVY C12 C9 C 0 1 N N N 20.517 -50.575 21.316 -0.970 0.922 -0.134 C12 BVY 9 BVY C13 C10 C 0 1 Y N N 20.459 -51.907 20.590 -2.282 0.197 0.021 C13 BVY 10 BVY C14 C11 C 0 1 Y N N 21.490 -52.504 19.883 -3.177 0.348 1.025 C14 BVY 11 BVY C16 C12 C 0 1 N N N 21.818 -54.592 18.608 -5.402 -0.682 1.565 C16 BVY 12 BVY C17 C13 C 0 1 Y N N 21.327 -56.063 18.666 -6.623 -0.461 0.710 C17 BVY 13 BVY C18 C14 C 0 1 Y N N 20.958 -56.648 19.886 -7.196 -1.524 0.037 C18 BVY 14 BVY C19 C15 C 0 1 Y N N 20.523 -57.979 19.930 -8.316 -1.323 -0.749 C19 BVY 15 BVY C20 C16 C 0 1 Y N N 20.465 -58.739 18.748 -8.864 -0.060 -0.861 C20 BVY 16 BVY C21 C17 C 0 1 Y N N 20.840 -58.163 17.534 -8.291 1.006 -0.186 C21 BVY 17 BVY C23 C18 C 0 1 Y N N 21.274 -56.823 17.493 -7.173 0.802 0.604 C23 BVY 18 BVY C26 C19 C 0 1 N N S 14.557 -47.810 23.857 6.430 0.044 -1.161 C26 BVY 19 BVY F22 F1 F 0 1 N N N 20.782 -58.902 16.397 -8.826 2.241 -0.296 F22 BVY 20 BVY N03 N1 N 0 1 N N N 14.114 -47.744 26.082 8.131 0.392 0.450 N03 BVY 21 BVY N15 N2 N 0 1 Y N N 21.041 -53.683 19.394 -4.197 -0.499 0.752 N15 BVY 22 BVY N24 N3 N 0 1 Y N N 19.737 -53.827 19.781 -3.926 -1.115 -0.345 N24 BVY 23 BVY N25 N4 N 0 1 Y N N 19.387 -52.723 20.520 -2.794 -0.719 -0.809 N25 BVY 24 BVY N27 N5 N 0 1 N N N 14.264 -49.068 24.043 6.400 1.392 -0.574 N27 BVY 25 BVY O01 O1 O 0 1 N N N 13.685 -50.230 26.109 7.596 2.513 0.964 O01 BVY 26 BVY S06 S1 S 0 1 N N N 17.038 -47.395 24.531 5.412 -1.510 0.712 S06 BVY 27 BVY H1 H1 H 0 1 N N N 13.697 -46.176 24.736 8.381 -0.916 -1.190 H1 BVY 28 BVY H2 H2 H 0 1 N N N 15.983 -45.983 26.214 7.273 -2.780 -0.244 H2 BVY 29 BVY H3 H3 H 0 1 N N N 15.869 -45.257 24.574 7.757 -1.949 1.270 H3 BVY 30 BVY H4 H4 H 0 1 N N N 15.851 -46.523 22.681 4.863 -1.389 -1.657 H4 BVY 31 BVY H5 H5 H 0 1 N N N 15.699 -48.497 21.312 4.136 0.976 0.144 H5 BVY 32 BVY H6 H6 H 0 1 N N N 15.925 -49.585 22.723 3.922 0.985 -1.623 H6 BVY 33 BVY H7 H7 H 0 1 N N N 18.291 -48.888 22.930 2.448 -1.002 -1.454 H7 BVY 34 BVY H8 H8 H 0 1 N N N 18.083 -47.692 21.606 2.662 -1.010 0.313 H8 BVY 35 BVY H9 H9 H 0 1 N N N 17.459 -49.642 20.062 1.672 1.260 0.444 H9 BVY 36 BVY H10 H10 H 0 1 N N N 17.927 -50.760 21.388 1.458 1.268 -1.323 H10 BVY 37 BVY H11 H11 H 0 1 N N N 19.695 -49.762 19.487 -0.016 -0.718 -1.154 H11 BVY 38 BVY H12 H12 H 0 1 N N N 19.898 -48.564 20.811 0.198 -0.727 0.613 H12 BVY 39 BVY H13 H13 H 0 1 N N N 21.548 -50.192 21.314 -0.792 1.543 0.744 H13 BVY 40 BVY H14 H14 H 0 1 N N N 20.174 -50.699 22.354 -1.006 1.551 -1.023 H14 BVY 41 BVY H15 H15 H 0 1 N N N 22.481 -52.098 19.746 -3.094 1.011 1.874 H15 BVY 42 BVY H16 H16 H 0 1 N N N 22.856 -54.560 18.970 -5.399 0.035 2.386 H16 BVY 43 BVY H17 H17 H 0 1 N N N 21.784 -54.258 17.560 -5.418 -1.695 1.968 H17 BVY 44 BVY H18 H18 H 0 1 N N N 21.009 -56.069 20.796 -6.768 -2.512 0.124 H18 BVY 45 BVY H19 H19 H 0 1 N N N 20.232 -58.421 20.871 -8.763 -2.154 -1.275 H19 BVY 46 BVY H20 H20 H 0 1 N N N 20.131 -59.766 18.780 -9.739 0.097 -1.475 H20 BVY 47 BVY H21 H21 H 0 1 N N N 21.567 -56.381 16.552 -6.726 1.632 1.130 H21 BVY 48 BVY H22 H22 H 0 1 N N N 13.816 -47.441 23.133 6.601 0.108 -2.236 H22 BVY 49 BVY H23 H23 H 0 1 N N N 13.986 -47.440 27.026 8.885 0.284 1.050 H23 BVY 50 BVY H24 H24 H 0 1 N N N 14.239 -49.793 23.354 5.763 2.089 -0.796 H24 BVY 51 # 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 BVY F22 C21 SING N N 1 BVY C23 C21 DOUB Y N 2 BVY C23 C17 SING Y N 3 BVY C21 C20 SING Y N 4 BVY C16 C17 SING N N 5 BVY C16 N15 SING N N 6 BVY C17 C18 DOUB Y N 7 BVY C20 C19 DOUB Y N 8 BVY N15 N24 SING Y N 9 BVY N15 C14 SING Y N 10 BVY N24 N25 DOUB Y N 11 BVY C14 C13 DOUB Y N 12 BVY C18 C19 SING Y N 13 BVY N25 C13 SING Y N 14 BVY C11 C10 SING N N 15 BVY C11 C12 SING N N 16 BVY C13 C12 SING N N 17 BVY C10 C09 SING N N 18 BVY C09 C08 SING N N 19 BVY C08 C07 SING N N 20 BVY C07 C26 SING N N 21 BVY C07 S06 SING N N 22 BVY C26 N27 SING N N 23 BVY C26 C04 SING N N 24 BVY N27 C02 SING N N 25 BVY S06 C05 SING N N 26 BVY C04 C05 SING N N 27 BVY C04 N03 SING N N 28 BVY C02 N03 SING N N 29 BVY C02 O01 DOUB N N 30 BVY C04 H1 SING N N 31 BVY C05 H2 SING N N 32 BVY C05 H3 SING N N 33 BVY C07 H4 SING N N 34 BVY C08 H5 SING N N 35 BVY C08 H6 SING N N 36 BVY C09 H7 SING N N 37 BVY C09 H8 SING N N 38 BVY C10 H9 SING N N 39 BVY C10 H10 SING N N 40 BVY C11 H11 SING N N 41 BVY C11 H12 SING N N 42 BVY C12 H13 SING N N 43 BVY C12 H14 SING N N 44 BVY C14 H15 SING N N 45 BVY C16 H16 SING N N 46 BVY C16 H17 SING N N 47 BVY C18 H18 SING N N 48 BVY C19 H19 SING N N 49 BVY C20 H20 SING N N 50 BVY C23 H21 SING N N 51 BVY C26 H22 SING N N 52 BVY N03 H23 SING N N 53 BVY N27 H24 SING N N 54 # 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 BVY SMILES ACDLabs 12.01 "C2(NC1CSC(C1N2)CCCCCc4cn(Cc3cccc(c3)F)nn4)=O" BVY InChI InChI 1.03 "InChI=1S/C19H24FN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1" BVY InChIKey InChI 1.03 RJRZSEAZACQQJO-BZSNNMDCSA-N BVY SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1" BVY SMILES CACTVS 3.385 "Fc1cccc(Cn2cc(CCCCC[CH]3SC[CH]4NC(=O)N[CH]34)nn2)c1" BVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)Cn2cc(nn2)CCCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4" BVY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)Cn2cc(nn2)CCCCCC3C4C(CS3)NC(=O)N4" # 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 BVY "SYSTEMATIC NAME" ACDLabs 12.01 "(3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one" BVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{a}~{S},4~{S},6~{a}~{R})-4-[5-[1-[(3-fluorophenyl)methyl]-1,2,3-triazol-4-yl]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BVY "Create component" 2017-08-28 RCSB BVY "Initial release" 2018-02-07 RCSB #