data_B9R # _chem_comp.id B9R _chem_comp.name "N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N3 O2" _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 303.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B9R _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 6J83 _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 B9R N N1 N 0 1 N N N 47.396 84.189 130.041 2.777 -1.570 -1.376 N B9R 1 B9R CA C1 C 0 1 N N S 47.725 84.219 128.604 2.142 -0.930 -0.217 CA B9R 2 B9R C C2 C 0 1 N N N 48.340 85.583 128.230 1.547 0.389 -0.635 C B9R 3 B9R O O1 O 0 1 N N N 48.992 85.708 127.196 1.920 0.926 -1.657 O B9R 4 B9R CB C3 C 0 1 N N N 46.478 83.926 127.745 3.189 -0.695 0.873 CB B9R 5 B9R CG1 C4 C 0 1 N N N 46.874 83.695 126.283 3.705 -2.041 1.384 CG1 B9R 6 B9R CG2 C5 C 0 1 N N N 45.485 85.086 127.821 4.354 0.112 0.296 CG2 B9R 7 B9R CAA C6 C 0 1 Y N N 43.143 89.604 129.352 -2.015 -2.120 1.723 CAA B9R 8 B9R CAB C7 C 0 1 Y N N 42.472 89.253 128.185 -2.955 -2.808 0.968 CAB B9R 9 B9R CAC C8 C 0 1 Y N N 43.205 88.766 127.106 -3.611 -2.188 -0.072 CAC B9R 10 B9R CAD C9 C 0 1 Y N N 44.530 88.652 127.201 -3.332 -0.858 -0.370 CAD B9R 11 B9R CAE C10 C 0 1 Y N N 45.177 88.994 128.324 -2.378 -0.165 0.398 CAE B9R 12 B9R CAF C11 C 0 1 Y N N 44.526 89.462 129.389 -1.724 -0.814 1.447 CAF B9R 13 B9R CAH C12 C 0 1 Y N N 46.639 88.293 126.881 -3.187 1.233 -1.180 CAH B9R 14 B9R CAI C13 C 0 1 Y N N 46.468 88.771 128.107 -2.314 1.188 -0.161 CAI B9R 15 B9R CAJ C14 C 0 1 N N N 47.598 89.009 129.115 -1.436 2.315 0.318 CAJ B9R 16 B9R CAK C15 C 0 1 N N S 48.690 87.944 128.891 -0.057 2.199 -0.334 CAK B9R 17 B9R CAL C16 C 0 1 N N N 49.909 88.203 129.806 0.794 3.410 0.054 CAL B9R 18 B9R CAU C17 C 0 1 N N N 48.603 83.912 130.838 2.307 -2.952 -1.538 CAU B9R 19 B9R NAG N2 N 0 1 Y N N 45.432 88.219 126.319 -3.804 0.020 -1.320 NAG B9R 20 B9R NAM N3 N 0 1 N N N 48.148 86.585 129.111 0.600 0.973 0.126 NAM B9R 21 B9R OAV O2 O 0 1 N N N 49.606 87.974 131.193 0.845 3.520 1.478 OAV B9R 22 B9R H1 H1 H 0 1 N N N 47.019 85.075 130.311 2.621 -1.034 -2.216 H1 B9R 23 B9R H3 H3 H 0 1 N N N 48.473 83.440 128.394 1.355 -1.578 0.170 H3 B9R 24 B9R H4 H4 H 0 1 N N N 45.992 83.017 128.128 2.738 -0.142 1.698 H4 B9R 25 B9R H5 H5 H 0 1 N N N 47.589 82.861 126.224 4.477 -1.873 2.136 H5 B9R 26 B9R H6 H6 H 0 1 N N N 45.977 83.452 125.694 2.882 -2.602 1.828 H6 B9R 27 B9R H7 H7 H 0 1 N N N 47.340 84.607 125.881 4.125 -2.609 0.553 H7 B9R 28 B9R H8 H8 H 0 1 N N N 45.198 85.255 128.869 4.003 1.103 0.009 H8 B9R 29 B9R H9 H9 H 0 1 N N N 45.953 85.996 127.417 5.137 0.208 1.048 H9 B9R 30 B9R H10 H10 H 0 1 N N N 44.590 84.841 127.231 4.752 -0.400 -0.580 H10 B9R 31 B9R H11 H11 H 0 1 N N N 42.603 89.978 130.209 -1.512 -2.620 2.538 H11 B9R 32 B9R H12 H12 H 0 1 N N N 41.399 89.357 128.117 -3.174 -3.840 1.199 H12 B9R 33 B9R H13 H13 H 0 1 N N N 42.701 88.481 126.194 -4.341 -2.731 -0.654 H13 B9R 34 B9R H14 H14 H 0 1 N N N 45.073 89.731 130.281 -0.995 -0.284 2.041 H14 B9R 35 B9R H15 H15 H 0 1 N N N 47.578 88.016 126.425 -3.374 2.099 -1.798 H15 B9R 36 B9R H16 H16 H 0 1 N N N 48.023 90.013 128.965 -1.888 3.268 0.046 H16 B9R 37 B9R H17 H17 H 0 1 N N N 47.205 88.927 130.139 -1.331 2.258 1.402 H17 B9R 38 B9R H18 H18 H 0 1 N N N 49.029 88.023 127.848 -0.169 2.166 -1.418 H18 B9R 39 B9R H19 H19 H 0 1 N N N 50.726 87.530 129.506 1.804 3.285 -0.337 H19 B9R 40 B9R H20 H20 H 0 1 N N N 50.230 89.248 129.681 0.351 4.314 -0.365 H20 B9R 41 B9R H21 H21 H 0 1 N N N 48.341 83.893 131.906 2.632 -3.549 -0.687 H21 B9R 42 B9R H22 H22 H 0 1 N N N 49.020 82.937 130.545 1.218 -2.961 -1.593 H22 B9R 43 B9R H23 H23 H 0 1 N N N 49.350 84.699 130.658 2.720 -3.372 -2.455 H23 B9R 44 B9R H24 H24 H 0 1 N N N 45.236 87.894 125.394 -4.474 -0.190 -1.989 H24 B9R 45 B9R H25 H25 H 0 1 N N N 47.621 86.404 129.941 0.354 0.582 0.979 H25 B9R 46 B9R H26 H26 H 0 1 N N N 50.379 88.144 131.719 1.368 4.268 1.796 H26 B9R 47 # # 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 B9R CG1 CB SING N N 1 B9R NAG CAH SING Y N 2 B9R NAG CAD SING Y N 3 B9R CAH CAI DOUB Y N 4 B9R CAC CAD DOUB Y N 5 B9R CAC CAB SING Y N 6 B9R O C DOUB N N 7 B9R CAD CAE SING Y N 8 B9R CB CG2 SING N N 9 B9R CB CA SING N N 10 B9R CAI CAE SING Y N 11 B9R CAI CAJ SING N N 12 B9R CAB CAA DOUB Y N 13 B9R C CA SING N N 14 B9R C NAM SING N N 15 B9R CAE CAF DOUB Y N 16 B9R CA N SING N N 17 B9R CAK NAM SING N N 18 B9R CAK CAJ SING N N 19 B9R CAK CAL SING N N 20 B9R CAA CAF SING Y N 21 B9R CAL OAV SING N N 22 B9R N CAU SING N N 23 B9R N H1 SING N N 24 B9R CA H3 SING N N 25 B9R CB H4 SING N N 26 B9R CG1 H5 SING N N 27 B9R CG1 H6 SING N N 28 B9R CG1 H7 SING N N 29 B9R CG2 H8 SING N N 30 B9R CG2 H9 SING N N 31 B9R CG2 H10 SING N N 32 B9R CAA H11 SING N N 33 B9R CAB H12 SING N N 34 B9R CAC H13 SING N N 35 B9R CAF H14 SING N N 36 B9R CAH H15 SING N N 37 B9R CAJ H16 SING N N 38 B9R CAJ H17 SING N N 39 B9R CAK H18 SING N N 40 B9R CAL H19 SING N N 41 B9R CAL H20 SING N N 42 B9R CAU H21 SING N N 43 B9R CAU H22 SING N N 44 B9R CAU H23 SING N N 45 B9R NAG H24 SING N N 46 B9R NAM H25 SING N N 47 B9R OAV H26 SING N N 48 # # 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 B9R SMILES ACDLabs 12.01 "N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C" B9R InChI InChI 1.03 "InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1" B9R InChIKey InChI 1.03 OQYFURUBPANIIX-BBRMVZONSA-N B9R SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12" B9R SMILES CACTVS 3.385 "CN[CH](C(C)C)C(=O)N[CH](CO)Cc1c[nH]c2ccccc12" B9R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)NC" B9R SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)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 B9R "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide" B9R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-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 B9R "Create component" 2019-01-29 PDBJ B9R "Initial release" 2019-08-07 RCSB ##