data_HBV # _chem_comp.id HBV _chem_comp.name "3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Bavarostat _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-25 _chem_comp.pdbx_modified_date 2021-03-01 _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 346.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HBV _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 6DVO _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 HBV C10 C1 C 0 1 N N N -48.505 -24.593 -10.372 -2.159 -1.423 -0.853 C10 HBV 1 HBV C13 C2 C 0 1 N N N -47.827 -28.487 -10.549 -5.554 0.284 -0.229 C13 HBV 2 HBV C01 C3 C 0 1 N N N -48.020 -22.270 -11.014 -0.562 -1.808 0.926 C01 HBV 3 HBV C02 C4 C 0 1 N N N -47.966 -22.850 -8.712 0.212 -1.463 -1.342 C02 HBV 4 HBV C03 C5 C 0 1 Y N N -46.919 -21.889 -8.184 1.545 -0.919 -0.897 C03 HBV 5 HBV C04 C6 C 0 1 Y N N -47.303 -21.001 -7.155 2.287 -1.602 0.054 C04 HBV 6 HBV C05 C7 C 0 1 Y N N -46.374 -20.066 -6.602 3.510 -1.107 0.465 C05 HBV 7 HBV C06 C8 C 0 1 Y N N -45.031 -19.998 -7.055 3.996 0.082 -0.080 C06 HBV 8 HBV C07 C9 C 0 1 N N N -44.027 -18.968 -6.467 5.304 0.617 0.355 C07 HBV 9 HBV C08 C10 C 0 1 Y N N -44.683 -20.889 -8.068 3.243 0.764 -1.037 C08 HBV 10 HBV C11 C11 C 0 1 N N N -47.721 -25.966 -10.163 -3.146 -0.374 -0.335 C11 HBV 11 HBV C09 C12 C 0 1 Y N N -45.598 -21.803 -8.612 2.026 0.257 -1.444 C09 HBV 12 HBV C12 C13 C 0 1 N N N -48.545 -27.137 -10.728 -4.567 -0.765 -0.747 C12 HBV 13 HBV C14 C14 C 0 1 N N N -47.630 -28.770 -9.044 -5.207 1.649 -0.825 C14 HBV 14 HBV C15 C15 C 0 1 N N N -46.827 -27.628 -8.416 -3.786 2.040 -0.414 C15 HBV 15 HBV C16 C16 C 0 1 N N N -45.455 -27.605 -9.085 -3.699 2.113 1.112 C16 HBV 16 HBV C17 C17 C 0 1 N N N -45.620 -27.320 -10.595 -4.045 0.747 1.708 C17 HBV 17 HBV C18 C18 C 0 1 N N N -46.329 -25.967 -10.834 -3.059 -0.301 1.191 C18 HBV 18 HBV C19 C19 C 0 1 N N N -46.455 -28.449 -11.239 -5.466 0.357 1.297 C19 HBV 19 HBV C20 C20 C 0 1 N N N -47.530 -26.269 -8.643 -2.799 0.991 -0.932 C20 HBV 20 HBV F01 F1 F 0 1 N N N -48.526 -21.072 -6.747 1.813 -2.753 0.580 F01 HBV 21 HBV N01 N1 N 0 1 N N N -47.683 -23.363 -10.071 -0.813 -1.120 -0.347 N01 HBV 22 HBV N02 N2 N 0 1 N N N -44.429 -17.618 -6.063 5.771 1.766 -0.173 N02 HBV 23 HBV O01 O1 O 0 1 N N N -43.585 -16.695 -5.562 7.024 2.278 0.243 O01 HBV 24 HBV O02 O2 O 0 1 N N N -42.852 -19.235 -6.359 5.958 0.021 1.189 O02 HBV 25 HBV H1 H1 H 0 1 N N N -48.836 -24.540 -11.420 -2.464 -2.410 -0.507 H1 HBV 26 HBV H2 H2 H 0 1 N N N -49.383 -24.592 -9.710 -2.150 -1.406 -1.943 H2 HBV 27 HBV H3 H3 H 0 1 N N N -48.438 -29.287 -10.993 -6.566 0.006 -0.522 H3 HBV 28 HBV H4 H4 H 0 1 N N N -47.413 -21.383 -10.780 -0.496 -2.882 0.752 H4 HBV 29 HBV H5 H5 H 0 1 N N N -47.811 -22.597 -12.043 0.374 -1.450 1.354 H5 HBV 30 HBV H6 H6 H 0 1 N N N -49.087 -22.019 -10.918 -1.380 -1.602 1.617 H6 HBV 31 HBV H7 H7 H 0 1 N N N -48.934 -22.328 -8.734 -0.055 -1.028 -2.305 H7 HBV 32 HBV H8 H8 H 0 1 N N N -48.027 -23.707 -8.025 0.276 -2.547 -1.439 H8 HBV 33 HBV H9 H9 H 0 1 N N N -46.702 -19.396 -5.821 4.087 -1.639 1.207 H9 HBV 34 HBV H10 H10 H 0 1 N N N -43.672 -20.876 -8.448 3.615 1.684 -1.462 H10 HBV 35 HBV H11 H11 H 0 1 N N N -45.263 -22.467 -9.395 1.446 0.782 -2.188 H11 HBV 36 HBV H12 H12 H 0 1 N N N -48.716 -26.965 -11.801 -4.814 -1.737 -0.321 H12 HBV 37 HBV H13 H13 H 0 1 N N N -49.511 -27.177 -10.204 -4.629 -0.817 -1.833 H13 HBV 38 HBV H14 H14 H 0 1 N N N -48.611 -28.843 -8.552 -5.269 1.597 -1.912 H14 HBV 39 HBV H15 H15 H 0 1 N N N -47.084 -29.717 -8.916 -5.910 2.396 -0.456 H15 HBV 40 HBV H16 H16 H 0 1 N N N -46.711 -27.806 -7.337 -3.539 3.012 -0.839 H16 HBV 41 HBV H17 H17 H 0 1 N N N -44.964 -28.580 -8.948 -2.686 2.391 1.405 H17 HBV 42 HBV H18 H18 H 0 1 N N N -44.838 -26.817 -8.629 -4.402 2.859 1.481 H18 HBV 43 HBV H19 H19 H 0 1 N N N -44.627 -27.293 -11.067 -3.983 0.799 2.795 H19 HBV 44 HBV H20 H20 H 0 1 N N N -45.719 -25.157 -10.407 -3.306 -1.274 1.616 H20 HBV 45 HBV H21 H21 H 0 1 N N N -46.447 -25.805 -11.916 -2.046 -0.023 1.484 H21 HBV 46 HBV H22 H22 H 0 1 N N N -46.584 -28.250 -12.313 -6.169 1.104 1.666 H22 HBV 47 HBV H23 H23 H 0 1 N N N -45.944 -29.413 -11.104 -5.713 -0.616 1.722 H23 HBV 48 HBV H24 H24 H 0 1 N N N -46.919 -25.472 -8.194 -1.787 1.269 -0.639 H24 HBV 49 HBV H25 H25 H 0 1 N N N -48.517 -26.292 -8.157 -2.861 0.939 -2.019 H25 HBV 50 HBV H27 H27 H 0 1 N N N -45.391 -17.366 -6.166 5.250 2.241 -0.838 H27 HBV 51 HBV H28 H28 H 0 1 N N N -42.706 -17.054 -5.527 7.274 3.105 -0.191 H28 HBV 52 # # 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 HBV C19 C17 SING N N 1 HBV C19 C13 SING N N 2 HBV C01 N01 SING N N 3 HBV C18 C17 SING N N 4 HBV C18 C11 SING N N 5 HBV C12 C13 SING N N 6 HBV C12 C11 SING N N 7 HBV C17 C16 SING N N 8 HBV C13 C14 SING N N 9 HBV C10 C11 SING N N 10 HBV C10 N01 SING N N 11 HBV C11 C20 SING N N 12 HBV N01 C02 SING N N 13 HBV C16 C15 SING N N 14 HBV C14 C15 SING N N 15 HBV C02 C03 SING N N 16 HBV C20 C15 SING N N 17 HBV C09 C03 DOUB Y N 18 HBV C09 C08 SING Y N 19 HBV C03 C04 SING Y N 20 HBV C08 C06 DOUB Y N 21 HBV C04 F01 SING N N 22 HBV C04 C05 DOUB Y N 23 HBV C06 C05 SING Y N 24 HBV C06 C07 SING N N 25 HBV C07 O02 DOUB N N 26 HBV C07 N02 SING N N 27 HBV N02 O01 SING N N 28 HBV C10 H1 SING N N 29 HBV C10 H2 SING N N 30 HBV C13 H3 SING N N 31 HBV C01 H4 SING N N 32 HBV C01 H5 SING N N 33 HBV C01 H6 SING N N 34 HBV C02 H7 SING N N 35 HBV C02 H8 SING N N 36 HBV C05 H9 SING N N 37 HBV C08 H10 SING N N 38 HBV C09 H11 SING N N 39 HBV C12 H12 SING N N 40 HBV C12 H13 SING N N 41 HBV C14 H14 SING N N 42 HBV C14 H15 SING N N 43 HBV C15 H16 SING N N 44 HBV C16 H17 SING N N 45 HBV C16 H18 SING N N 46 HBV C17 H19 SING N N 47 HBV C18 H20 SING N N 48 HBV C18 H21 SING N N 49 HBV C19 H22 SING N N 50 HBV C19 H23 SING N N 51 HBV C20 H24 SING N N 52 HBV C20 H25 SING N N 53 HBV N02 H27 SING N N 54 HBV O01 H28 SING N N 55 # # 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 HBV SMILES ACDLabs 12.01 "C(C13CC2CC(C1)CC(C2)C3)N(C)Cc4c(F)cc(C(=O)NO)cc4" HBV InChI InChI 1.03 "InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)/t13-,14+,15-,20-" HBV InChIKey InChI 1.03 IGZQZELTOHAHNW-PVGDPBLGSA-N HBV SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(CC(C4)C2)C3" HBV SMILES CACTVS 3.385 "CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(CC(C4)C2)C3" HBV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(C2)CC(C4)C3" HBV SMILES "OpenEye OEToolkits" 2.0.6 "CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(C2)CC(C4)C3" # # 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 HBV "SYSTEMATIC NAME" ACDLabs 12.01 "3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide" HBV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluoranyl-~{N}-oxidanyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HBV "Create component" 2018-06-25 RCSB HBV "Initial release" 2018-08-29 RCSB HBV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HBV _pdbx_chem_comp_synonyms.name Bavarostat _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##