data_B9O # _chem_comp.id B9O _chem_comp.name "N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-29 _chem_comp.pdbx_modified_date 2019-08-02 _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 320.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B9O _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 6J88 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 B9O N N1 N 0 1 N N N 1.165 7.255 15.667 2.920 1.465 1.515 N B9O 1 B9O CA C1 C 0 1 N N S 2.252 8.221 15.753 2.309 0.876 0.316 CA B9O 2 B9O C C2 C 0 1 N N N 1.720 9.517 16.357 1.668 -0.440 0.675 C B9O 3 B9O O O1 O 0 1 N N N 0.698 10.034 15.900 1.985 -1.010 1.698 O B9O 4 B9O CB C3 C 0 1 N N N 2.867 8.514 14.350 3.387 0.646 -0.745 CB B9O 5 B9O CG1 C4 C 0 1 N N N 3.648 7.313 13.826 4.012 1.986 -1.136 CG1 B9O 6 B9O CG2 C5 C 0 1 N N N 3.823 9.726 14.354 4.470 -0.277 -0.181 CG2 B9O 7 B9O CAA C6 C 0 1 Y N N -0.528 8.789 18.542 -1.307 0.670 -1.613 CAA B9O 8 B9O CAB C7 C 0 1 Y N N -1.143 7.554 18.426 -1.402 1.965 -2.022 CAB B9O 9 B9O CAC C8 C 0 1 Y N N -1.086 6.689 19.505 -2.303 2.831 -1.419 CAC B9O 10 B9O CAD C9 C 0 1 Y N N -0.419 7.091 20.648 -3.112 2.389 -0.399 CAD B9O 11 B9O CAE C10 C 0 1 Y N N 0.151 8.284 20.703 -3.031 1.062 0.037 CAE B9O 12 B9O CAF C11 C 0 1 Y N N 0.108 9.139 19.663 -2.125 0.188 -0.568 CAF B9O 13 B9O CAH C12 C 0 1 Y N N 1.302 10.389 21.148 -3.062 -1.281 0.990 CAH B9O 14 B9O CAI C13 C 0 1 Y N N 0.755 10.290 19.928 -2.184 -1.142 0.016 CAI B9O 15 B9O CAJ C14 C 0 1 N N N 0.841 11.411 18.870 -1.310 -2.275 -0.455 CAJ B9O 16 B9O CAK C15 C 0 1 N N S 2.113 11.363 17.955 0.042 -2.207 0.259 CAK B9O 17 B9O CAL C16 C 0 1 N N N 3.373 11.914 18.648 0.884 -3.425 -0.125 CAL B9O 18 B9O CAV C17 C 0 1 N N N 1.472 6.021 16.379 2.612 2.898 1.612 CAV B9O 19 B9O NAM N2 N 0 1 N N N 2.443 10.044 17.364 0.743 -0.984 -0.141 NAM B9O 20 B9O OAU O2 O 0 1 N N N 4.364 10.886 18.731 0.993 -3.500 -1.548 OAU B9O 21 B9O SAG S1 S 0 1 Y N N 0.964 8.971 21.878 -3.920 0.216 1.297 SAG B9O 22 B9O H1 H1 H 0 1 N N N 0.341 7.660 16.064 2.629 0.975 2.348 H1 B9O 23 B9O H3 H3 H 0 1 N N N 3.047 7.827 16.404 1.552 1.554 -0.076 H3 B9O 24 B9O H4 H4 H 0 1 N N N 2.043 8.726 13.653 2.938 0.184 -1.624 H4 B9O 25 B9O H5 H5 H 0 1 N N N 4.068 7.551 12.838 4.395 2.482 -0.244 H5 B9O 26 B9O H6 H6 H 0 1 N N N 4.464 7.074 14.523 4.830 1.815 -1.836 H6 B9O 27 B9O H7 H7 H 0 1 N N N 2.975 6.447 13.739 3.257 2.616 -1.606 H7 B9O 28 B9O H8 H8 H 0 1 N N N 4.223 9.882 13.341 4.042 -1.260 0.017 H8 B9O 29 B9O H9 H9 H 0 1 N N N 3.275 10.624 14.674 5.280 -0.371 -0.904 H9 B9O 30 B9O H10 H10 H 0 1 N N N 4.653 9.536 15.050 4.858 0.144 0.747 H10 B9O 31 B9O H11 H11 H 0 1 N N N -0.563 9.480 17.713 -0.605 0.005 -2.094 H11 B9O 32 B9O H12 H12 H 0 1 N N N -1.654 7.273 17.517 -0.771 2.321 -2.822 H12 B9O 33 B9O H13 H13 H 0 1 N N N -1.554 5.717 19.455 -2.369 3.857 -1.752 H13 B9O 34 B9O H15 H15 H 0 1 N N N -0.363 6.429 21.499 -3.811 3.067 0.068 H15 B9O 35 B9O H16 H16 H 0 1 N N N 1.848 11.226 21.558 -3.233 -2.202 1.529 H16 B9O 36 B9O H18 H18 H 0 1 N N N -0.047 11.339 18.224 -1.792 -3.226 -0.227 H18 B9O 37 B9O H19 H19 H 0 1 N N N 0.835 12.377 19.396 -1.157 -2.194 -1.531 H19 B9O 38 B9O H20 H20 H 0 1 N N N 1.904 12.043 17.116 -0.116 -2.199 1.337 H20 B9O 39 B9O H21 H21 H 0 1 N N N 3.770 12.759 18.067 1.878 -3.332 0.312 H21 B9O 40 B9O H22 H22 H 0 1 N N N 3.114 12.255 19.661 0.405 -4.330 0.251 H22 B9O 41 B9O H23 H23 H 0 1 N N N 0.626 5.324 16.287 2.933 3.402 0.701 H23 B9O 42 B9O H24 H24 H 0 1 N N N 2.373 5.563 15.946 1.537 3.031 1.741 H24 B9O 43 B9O H25 H25 H 0 1 N N N 1.649 6.245 17.441 3.135 3.326 2.468 H25 B9O 44 B9O H26 H26 H 0 1 N N N 3.223 9.532 17.723 0.542 -0.565 -0.993 H26 B9O 45 B9O H27 H27 H 0 1 N N N 5.140 11.228 19.159 1.515 -4.251 -1.863 H27 B9O 46 # # 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 B9O N CA SING N N 1 B9O N CAV SING N N 2 B9O CA C SING N N 3 B9O CA CB SING N N 4 B9O C O DOUB N N 5 B9O C NAM SING N N 6 B9O CB CG1 SING N N 7 B9O CB CG2 SING N N 8 B9O CAA CAB SING Y N 9 B9O CAA CAF DOUB Y N 10 B9O CAB CAC DOUB Y N 11 B9O CAC CAD SING Y N 12 B9O CAD CAE DOUB Y N 13 B9O CAE CAF SING Y N 14 B9O CAE SAG SING Y N 15 B9O CAF CAI SING Y N 16 B9O CAH CAI DOUB Y N 17 B9O CAH SAG SING Y N 18 B9O CAI CAJ SING N N 19 B9O CAJ CAK SING N N 20 B9O CAK CAL SING N N 21 B9O CAK NAM SING N N 22 B9O CAL OAU SING N N 23 B9O N H1 SING N N 24 B9O CA H3 SING N N 25 B9O CB H4 SING N N 26 B9O CG1 H5 SING N N 27 B9O CG1 H6 SING N N 28 B9O CG1 H7 SING N N 29 B9O CG2 H8 SING N N 30 B9O CG2 H9 SING N N 31 B9O CG2 H10 SING N N 32 B9O CAA H11 SING N N 33 B9O CAB H12 SING N N 34 B9O CAC H13 SING N N 35 B9O CAD H15 SING N N 36 B9O CAH H16 SING N N 37 B9O CAJ H18 SING N N 38 B9O CAJ H19 SING N N 39 B9O CAK H20 SING N N 40 B9O CAL H21 SING N N 41 B9O CAL H22 SING N N 42 B9O CAV H23 SING N N 43 B9O CAV H24 SING N N 44 B9O CAV H25 SING N N 45 B9O NAM H26 SING N N 46 B9O OAU H27 SING N N 47 # # 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 B9O SMILES ACDLabs 12.01 "N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)C)C" B9O InChI InChI 1.03 "InChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1" B9O InChIKey InChI 1.03 JVLQZVOPXODEAB-BBRMVZONSA-N B9O SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1csc2ccccc12" B9O SMILES CACTVS 3.385 "CN[CH](C(C)C)C(=O)N[CH](CO)Cc1csc2ccccc12" B9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H](C(=O)N[C@@H](Cc1csc2c1cccc2)CO)NC" B9O SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(=O)NC(Cc1csc2c1cccc2)CO)NC" # # 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 B9O "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide" B9O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(2~{S})-1-(1-benzothiophen-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(methylamino)butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B9O "Create component" 2019-01-29 PDBJ B9O "Initial release" 2019-08-07 RCSB ##