data_B9U # _chem_comp.id B9U _chem_comp.name "(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N2 O3" _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 290.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B9U _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 6J84 _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 B9U CAA C1 C 0 1 Y N N 44.439 88.717 129.239 1.622 0.984 1.270 CAA B9U 1 B9U CAB C2 C 0 1 Y N N 43.054 88.865 129.184 2.038 2.281 1.379 CAB B9U 2 B9U CAC C3 C 0 1 Y N N 42.381 88.543 128.013 3.087 2.753 0.603 CAC B9U 3 B9U CAD C4 C 0 1 Y N N 43.121 88.078 126.929 3.729 1.923 -0.290 CAD B9U 4 B9U CAE C5 C 0 1 Y N N 44.459 87.953 127.041 3.323 0.599 -0.417 CAE B9U 5 B9U CAF C6 C 0 1 Y N N 45.110 88.267 128.176 2.262 0.124 0.375 CAF B9U 6 B9U CAH C7 C 0 1 Y N N 46.582 87.597 126.727 2.996 -1.564 -0.933 CAH B9U 7 B9U CAI C8 C 0 1 Y N N 46.414 88.046 127.964 2.082 -1.283 0.009 CAI B9U 8 B9U CAJ C9 C 0 1 N N N 47.556 88.248 128.984 1.061 -2.234 0.580 CAJ B9U 9 B9U CAK C10 C 0 1 N N S 48.661 87.184 128.780 -0.261 -2.075 -0.173 CAK B9U 10 B9U CAL C11 C 0 1 N N N 49.921 87.498 129.627 -1.258 -3.125 0.321 CAL B9U 11 B9U CAN C12 C 0 1 N N N 48.268 84.820 128.202 -1.639 -0.176 -0.828 CAN B9U 12 B9U CAO C13 C 0 1 N N S 47.647 83.473 128.619 -2.107 1.244 -0.638 CAO B9U 13 B9U CAR C14 C 0 1 N N N 46.448 83.099 127.706 -2.984 1.329 0.613 CAR B9U 14 B9U CAS C15 C 0 1 N N N 45.414 84.232 127.699 -3.352 2.789 0.880 CAS B9U 15 B9U CAT C16 C 0 1 N N N 46.902 82.801 126.256 -4.259 0.512 0.398 CAT B9U 16 B9U NAG N1 N 0 1 Y N N 45.372 87.540 126.156 3.749 -0.453 -1.198 NAG B9U 17 B9U NAM N2 N 0 1 N N N 48.137 85.833 129.082 -0.803 -0.736 0.068 NAM B9U 18 B9U OAP O1 O 0 1 N N N 48.864 84.928 127.131 -2.015 -0.814 -1.788 OAP B9U 19 B9U OAQ O2 O 0 1 N N N 47.204 83.554 129.973 -2.864 1.654 -1.778 OAQ B9U 20 B9U OAU O3 O 0 1 N N N 49.661 87.425 131.049 -1.395 -3.022 1.740 OAU B9U 21 B9U H1 H1 H 0 1 N N N 44.971 88.967 130.145 0.805 0.623 1.877 H1 B9U 22 B9U H2 H2 H 0 1 N N N 42.510 89.227 130.044 1.545 2.944 2.075 H2 B9U 23 B9U H3 H3 H 0 1 N N N 41.309 88.651 127.945 3.404 3.781 0.700 H3 B9U 24 B9U H4 H4 H 0 1 N N N 42.627 87.819 126.004 4.542 2.300 -0.892 H4 B9U 25 B9U H5 H5 H 0 1 N N N 47.521 87.327 126.266 3.120 -2.525 -1.409 H5 B9U 26 B9U H6 H6 H 0 1 N N N 47.989 89.250 128.848 1.419 -3.258 0.474 H6 B9U 27 B9U H7 H7 H 0 1 N N N 47.151 88.158 130.003 0.907 -2.011 1.636 H7 B9U 28 B9U H8 H8 H 0 1 N N N 48.958 87.212 127.721 -0.090 -2.211 -1.241 H8 B9U 29 B9U H9 H9 H 0 1 N N N 50.707 86.772 129.374 -2.227 -2.957 -0.150 H9 B9U 30 B9U H10 H10 H 0 1 N N N 50.267 88.513 129.383 -0.897 -4.120 0.062 H10 B9U 31 B9U H11 H11 H 0 1 N N N 48.414 82.691 128.520 -1.243 1.899 -0.521 H11 B9U 32 B9U H12 H12 H 0 1 N N N 45.973 82.194 128.113 -2.437 0.930 1.468 H12 B9U 33 B9U H13 H13 H 0 1 N N N 45.093 84.442 128.730 -4.044 2.842 1.721 H13 B9U 34 B9U H14 H14 H 0 1 N N N 45.864 85.136 127.264 -2.451 3.354 1.116 H14 B9U 35 B9U H15 H15 H 0 1 N N N 44.543 83.930 127.098 -3.825 3.213 -0.006 H15 B9U 36 B9U H16 H16 H 0 1 N N N 47.643 81.988 126.263 -3.996 -0.529 0.208 H16 B9U 37 B9U H17 H17 H 0 1 N N N 46.032 82.498 125.654 -4.884 0.572 1.289 H17 B9U 38 B9U H18 H18 H 0 1 N N N 47.353 83.705 125.820 -4.806 0.910 -0.456 H18 B9U 39 B9U H19 H19 H 0 1 N N N 45.183 87.238 125.222 4.472 -0.410 -1.843 H19 B9U 40 B9U H20 H20 H 0 1 N N N 47.677 85.669 129.955 -0.559 -0.252 0.873 H20 B9U 41 B9U H21 H21 H 0 1 N N N 47.936 83.783 130.533 -3.649 1.114 -1.944 H21 B9U 42 B9U H22 H22 H 0 1 N N N 50.457 87.624 131.528 -2.013 -3.659 2.123 H22 B9U 43 # # 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 B9U NAG CAH SING Y N 1 B9U NAG CAE SING Y N 2 B9U CAT CAR SING N N 3 B9U CAH CAI DOUB Y N 4 B9U CAD CAE DOUB Y N 5 B9U CAD CAC SING Y N 6 B9U CAE CAF SING Y N 7 B9U OAP CAN DOUB N N 8 B9U CAS CAR SING N N 9 B9U CAR CAO SING N N 10 B9U CAI CAF SING Y N 11 B9U CAI CAJ SING N N 12 B9U CAC CAB DOUB Y N 13 B9U CAF CAA DOUB Y N 14 B9U CAN CAO SING N N 15 B9U CAN NAM SING N N 16 B9U CAO OAQ SING N N 17 B9U CAK CAJ SING N N 18 B9U CAK NAM SING N N 19 B9U CAK CAL SING N N 20 B9U CAB CAA SING Y N 21 B9U CAL OAU SING N N 22 B9U CAA H1 SING N N 23 B9U CAB H2 SING N N 24 B9U CAC H3 SING N N 25 B9U CAD H4 SING N N 26 B9U CAH H5 SING N N 27 B9U CAJ H6 SING N N 28 B9U CAJ H7 SING N N 29 B9U CAK H8 SING N N 30 B9U CAL H9 SING N N 31 B9U CAL H10 SING N N 32 B9U CAO H11 SING N N 33 B9U CAR H12 SING N N 34 B9U CAS H13 SING N N 35 B9U CAS H14 SING N N 36 B9U CAS H15 SING N N 37 B9U CAT H16 SING N N 38 B9U CAT H17 SING N N 39 B9U CAT H18 SING N N 40 B9U NAG H19 SING N N 41 B9U NAM H20 SING N N 42 B9U OAQ H21 SING N N 43 B9U OAU H22 SING N N 44 # # 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 B9U SMILES ACDLabs 12.01 "c1cccc2c1c(cn2)CC(NC(C(O)C(C)C)=O)CO" B9U InChI InChI 1.03 "InChI=1S/C16H22N2O3/c1-10(2)15(20)16(21)18-12(9-19)7-11-8-17-14-6-4-3-5-13(11)14/h3-6,8,10,12,15,17,19-20H,7,9H2,1-2H3,(H,18,21)/t12-,15-/m0/s1" B9U InChIKey InChI 1.03 DXJFYGFPQOYURY-WFASDCNBSA-N B9U SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](O)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12" B9U SMILES CACTVS 3.385 "CC(C)[CH](O)C(=O)N[CH](CO)Cc1c[nH]c2ccccc12" B9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)O" B9U SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)CO)O" # # 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 B9U "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide" B9U "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-oxidanyl-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 B9U "Create component" 2019-01-29 PDBJ B9U "Initial release" 2019-08-07 RCSB ##