data_EXS # _chem_comp.id EXS _chem_comp.name "(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-08 _chem_comp.pdbx_modified_date 2018-03-09 _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 307.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EXS _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 6CCN _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 EXS C1 C1 C 0 1 Y N N 27.552 -8.190 31.432 -1.982 0.090 0.760 C1 EXS 1 EXS C2 C2 C 0 1 N N N 26.173 -7.579 31.298 -0.556 0.001 1.240 C2 EXS 2 EXS C3 C3 C 0 1 N N N 25.259 -8.146 32.414 0.366 0.683 0.227 C3 EXS 3 EXS C14 C4 C 0 1 N N N 25.850 -10.502 33.019 2.746 1.134 -0.043 C14 EXS 4 EXS C16 C5 C 0 1 N N R 25.590 -12.004 32.888 4.180 0.959 0.386 C16 EXS 5 EXS C18 C6 C 0 1 N N N 24.710 -12.598 34.047 4.581 -0.511 0.239 C18 EXS 6 EXS C19 C7 C 0 1 N N N 23.359 -11.827 34.193 3.774 -1.360 1.224 C19 EXS 7 EXS C20 C8 C 0 1 N N N 24.326 -14.080 33.744 4.294 -0.977 -1.189 C20 EXS 8 EXS C21 C9 C 0 1 N N N 25.468 -12.546 35.423 6.073 -0.664 0.537 C21 EXS 9 EXS N4 N1 N 0 1 N N N 25.095 -9.610 32.318 1.753 0.597 0.693 N4 EXS 10 EXS C5 C10 C 0 1 Y N N 31.687 -9.586 32.537 -6.284 -0.256 -0.630 C5 EXS 11 EXS C6 C11 C 0 1 Y N N 31.362 -10.601 31.605 -6.127 1.120 -0.704 C6 EXS 12 EXS C7 C12 C 0 1 Y N N 30.115 -10.590 30.933 -4.940 1.706 -0.363 C7 EXS 13 EXS C8 C13 C 0 1 Y N N 29.214 -9.543 31.238 -3.869 0.916 0.065 C8 EXS 14 EXS C9 C14 C 0 1 Y N N 29.528 -8.577 32.179 -4.024 -0.477 0.142 C9 EXS 15 EXS C10 C15 C 0 1 Y N N 30.768 -8.545 32.823 -5.239 -1.059 -0.209 C10 EXS 16 EXS N11 N2 N 0 1 Y N N 28.457 -7.750 32.209 -2.814 -0.972 0.589 N11 EXS 17 EXS N12 N3 N 0 1 Y N N 27.939 -9.290 30.819 -2.598 1.194 0.454 N12 EXS 18 EXS O13 O1 O 0 1 N N N 31.037 -7.553 33.758 -5.398 -2.407 -0.137 O13 EXS 19 EXS O15 O2 O 0 1 N N N 26.731 -10.160 33.799 2.485 1.757 -1.049 O15 EXS 20 EXS O17 O3 O 0 1 N N N 25.052 -12.308 31.583 5.024 1.767 -0.436 O17 EXS 21 EXS O22 O4 O 0 1 N N N 25.478 -14.922 33.706 4.668 -2.349 -1.326 O22 EXS 22 EXS H1 H1 H 0 1 N N N 26.243 -6.486 31.398 -0.466 0.498 2.205 H1 EXS 23 EXS H2 H2 H 0 1 N N N 25.752 -7.831 30.313 -0.271 -1.046 1.342 H2 EXS 24 EXS H3 H3 H 0 1 N N N 25.703 -7.904 33.391 0.276 0.186 -0.739 H3 EXS 25 EXS H4 H4 H 0 1 N N N 24.269 -7.674 32.334 0.082 1.730 0.125 H4 EXS 26 EXS H5 H5 H 0 1 N N N 26.569 -12.499 32.966 4.288 1.263 1.427 H5 EXS 27 EXS H6 H6 H 0 1 N N N 22.771 -12.269 35.011 2.721 -1.341 0.943 H6 EXS 28 EXS H7 H7 H 0 1 N N N 23.563 -10.770 34.417 4.138 -2.387 1.201 H7 EXS 29 EXS H8 H8 H 0 1 N N N 22.792 -11.900 33.253 3.889 -0.956 2.230 H8 EXS 30 EXS H9 H9 H 0 1 N N N 23.818 -14.125 32.769 3.231 -0.868 -1.401 H9 EXS 31 EXS H10 H10 H 0 1 N N N 23.646 -14.441 34.529 4.869 -0.372 -1.891 H10 EXS 32 EXS H11 H11 H 0 1 N N N 24.827 -12.968 36.211 6.268 -0.389 1.573 H11 EXS 33 EXS H12 H12 H 0 1 N N N 26.396 -13.132 35.353 6.372 -1.700 0.373 H12 EXS 34 EXS H13 H13 H 0 1 N N N 25.711 -11.502 35.668 6.645 -0.013 -0.125 H13 EXS 35 EXS H14 H14 H 0 1 N N N 24.391 -9.967 31.704 1.955 0.154 1.532 H14 EXS 36 EXS H15 H15 H 0 1 N N N 32.645 -9.605 33.035 -7.229 -0.704 -0.903 H15 EXS 37 EXS H16 H16 H 0 1 N N N 32.071 -11.391 31.405 -6.950 1.735 -1.035 H16 EXS 38 EXS H17 H17 H 0 1 N N N 29.861 -11.354 30.213 -4.830 2.778 -0.425 H17 EXS 39 EXS H18 H18 H 0 1 N N N 28.388 -6.918 32.760 -2.598 -1.904 0.752 H18 EXS 40 EXS H20 H20 H 0 1 N N N 31.915 -7.670 34.101 -5.167 -2.874 -0.952 H20 EXS 41 EXS H21 H21 H 0 1 N N N 24.895 -13.242 31.514 4.980 1.552 -1.378 H21 EXS 42 EXS H22 H22 H 0 1 N N N 25.212 -15.815 33.520 4.514 -2.713 -2.209 H22 EXS 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 EXS N12 C8 SING Y N 1 EXS N12 C1 DOUB Y N 2 EXS C7 C8 DOUB Y N 3 EXS C7 C6 SING Y N 4 EXS C8 C9 SING Y N 5 EXS C2 C1 SING N N 6 EXS C2 C3 SING N N 7 EXS C1 N11 SING Y N 8 EXS O17 C16 SING N N 9 EXS C6 C5 DOUB Y N 10 EXS C9 N11 SING Y N 11 EXS C9 C10 DOUB Y N 12 EXS N4 C3 SING N N 13 EXS N4 C14 SING N N 14 EXS C5 C10 SING Y N 15 EXS C10 O13 SING N N 16 EXS C16 C14 SING N N 17 EXS C16 C18 SING N N 18 EXS C14 O15 DOUB N N 19 EXS O22 C20 SING N N 20 EXS C20 C18 SING N N 21 EXS C18 C19 SING N N 22 EXS C18 C21 SING N N 23 EXS C2 H1 SING N N 24 EXS C2 H2 SING N N 25 EXS C3 H3 SING N N 26 EXS C3 H4 SING N N 27 EXS C16 H5 SING N N 28 EXS C19 H6 SING N N 29 EXS C19 H7 SING N N 30 EXS C19 H8 SING N N 31 EXS C20 H9 SING N N 32 EXS C20 H10 SING N N 33 EXS C21 H11 SING N N 34 EXS C21 H12 SING N N 35 EXS C21 H13 SING N N 36 EXS N4 H14 SING N N 37 EXS C5 H15 SING N N 38 EXS C6 H16 SING N N 39 EXS C7 H17 SING N N 40 EXS N11 H18 SING N N 41 EXS O13 H20 SING N N 42 EXS O17 H21 SING N N 43 EXS O22 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 EXS SMILES ACDLabs 12.01 "c2(nc1c(cccc1O)n2)CCNC(=O)C(C(C)(C)CO)O" EXS InChI InChI 1.03 "InChI=1S/C15H21N3O4/c1-15(2,8-19)13(21)14(22)16-7-6-11-17-9-4-3-5-10(20)12(9)18-11/h3-5,13,19-21H,6-8H2,1-2H3,(H,16,22)(H,17,18)/t13-/m0/s1" EXS InChIKey InChI 1.03 SKIDJNQZVCDYIE-ZDUSSCGKSA-N EXS SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO)[C@@H](O)C(=O)NCCc1[nH]c2c(O)cccc2n1" EXS SMILES CACTVS 3.385 "CC(C)(CO)[CH](O)C(=O)NCCc1[nH]c2c(O)cccc2n1" EXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(CO)[C@H](C(=O)NCCc1[nH]c2c(n1)cccc2O)O" EXS SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(CO)C(C(=O)NCCc1[nH]c2c(n1)cccc2O)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 EXS "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide" EXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)-~{N}-[2-(7-oxidanyl-1~{H}-benzimidazol-2-yl)ethyl]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 EXS "Create component" 2018-02-08 RCSB EXS "Initial release" 2018-03-14 RCSB #