data_RRV # _chem_comp.id RRV _chem_comp.name "(2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-11 _chem_comp.pdbx_modified_date 2014-12-05 _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 295.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RRV _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 4CYG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 RRV C1 C1 C 0 1 N N N -4.210 137.772 43.043 -3.534 1.082 1.477 C1 RRV 1 RRV C2 C2 C 0 1 N N N -4.273 136.889 44.280 -4.447 0.386 0.467 C2 RRV 2 RRV C3 C3 C 0 1 N N N -3.864 137.700 45.498 -5.895 0.458 0.954 C3 RRV 3 RRV C4 C4 C 0 1 N N N -5.719 136.445 44.439 -4.330 1.082 -0.891 C4 RRV 4 RRV O5 O5 O 0 1 N N N -5.898 135.692 45.632 -4.722 2.450 -0.759 O5 RRV 5 RRV C6 C6 C 0 1 N N R -3.422 135.629 44.145 -4.028 -1.079 0.326 C6 RRV 6 RRV C7 C7 C 0 1 N N N -1.939 135.906 44.155 -2.653 -1.152 -0.287 C7 RRV 7 RRV O8 O8 O 0 1 N N N -1.319 136.238 43.156 -2.510 -1.599 -1.405 O8 RRV 8 RRV N9 N9 N 0 1 N N N -1.387 135.698 45.402 -1.582 -0.719 0.408 N9 RRV 9 RRV C10 C10 C 0 1 N N N -0.080 136.197 45.744 -0.260 -0.699 -0.222 C10 RRV 10 RRV C11 C11 C 0 1 N N N 0.912 135.049 45.815 0.772 -0.169 0.776 C11 RRV 11 RRV C12 C12 C 0 1 N N S 2.251 135.556 46.320 2.154 -0.148 0.118 C12 RRV 12 RRV O13 O13 O 0 1 N N N 2.029 136.169 47.582 2.154 0.789 -0.961 O13 RRV 13 RRV C15 C15 C 0 1 N N N 3.380 134.539 46.462 3.204 0.263 1.151 C15 RRV 14 RRV C16 C16 C 0 1 Y N N 3.016 133.118 46.178 4.577 0.165 0.538 C16 RRV 15 RRV C17 C17 C 0 1 Y N N 2.523 132.320 47.187 5.124 1.256 -0.111 C17 RRV 16 RRV C18 C18 C 0 1 Y N N 2.188 131.005 46.936 6.383 1.166 -0.674 C18 RRV 17 RRV C19 C19 C 0 1 Y N N 2.348 130.477 45.674 7.096 -0.015 -0.587 C19 RRV 18 RRV C20 C20 C 0 1 Y N N 2.845 131.270 44.665 6.550 -1.106 0.062 C20 RRV 19 RRV C21 C21 C 0 1 Y N N 3.178 132.583 44.917 5.293 -1.015 0.629 C21 RRV 20 RRV O22 O22 O 0 1 N N N -3.688 134.997 42.895 -4.960 -1.762 -0.514 O22 RRV 21 RRV H1 H1 H 0 1 N N N -4.506 137.188 42.159 -3.529 0.520 2.411 H1 RRV 22 RRV H1A H1A H 0 1 N N N -4.895 138.624 43.165 -2.521 1.132 1.078 H1A RRV 23 RRV H1B H1B H 0 1 N N N -3.183 138.144 42.910 -3.901 2.092 1.663 H1B RRV 24 RRV H3 H3 H 0 1 N N N -3.909 137.064 46.394 -6.213 1.499 0.996 H3 RRV 25 RRV H3A H3A H 0 1 N N N -2.838 138.072 45.363 -6.538 -0.091 0.265 H3A RRV 26 RRV H3B H3B H 0 1 N N N -4.550 138.552 45.618 -5.967 0.015 1.948 H3B RRV 27 RRV H4 H4 H 0 1 N N N -6.365 137.334 44.476 -3.299 1.031 -1.238 H4 RRV 28 RRV H4A H4A H 0 1 N N N -6.000 135.823 43.577 -4.981 0.586 -1.611 H4A RRV 29 RRV HO5 HO5 H 0 1 N N N -6.807 135.428 45.707 -4.672 2.954 -1.583 HO5 RRV 30 RRV H6 H6 H 0 1 N N N -3.665 134.947 44.974 -4.013 -1.549 1.309 H6 RRV 31 RRV HN9 HN9 H 0 1 N N N -1.908 135.188 46.086 -1.687 -0.421 1.325 HN9 RRV 32 RRV H10 H10 H 0 1 N N N 0.248 136.915 44.978 0.014 -1.710 -0.524 H10 RRV 33 RRV H10A H10A H 0 0 N N N -0.126 136.700 46.721 -0.284 -0.052 -1.098 H10A RRV 34 RRV H11 H11 H 0 1 N N N 0.531 134.279 46.502 0.499 0.842 1.079 H11 RRV 35 RRV H11A H11A H 0 0 N N N 1.041 134.615 44.812 0.797 -0.817 1.652 H11A RRV 36 RRV H12 H12 H 0 1 N N N 2.595 136.326 45.614 2.389 -1.142 -0.264 H12 RRV 37 RRV HO13 HO13 H 0 0 N N N 2.852 136.497 47.924 1.951 1.696 -0.693 HO13 RRV 38 RRV H15 H15 H 0 1 N N N 4.183 134.827 45.767 3.020 1.289 1.468 H15 RRV 39 RRV H15A H15A H 0 0 N N N 3.753 134.592 47.495 3.144 -0.400 2.014 H15A RRV 40 RRV H17 H17 H 0 1 N N N 2.398 132.726 48.180 4.567 2.179 -0.179 H17 RRV 41 RRV H18 H18 H 0 1 N N N 1.799 130.388 47.732 6.810 2.018 -1.182 H18 RRV 42 RRV H19 H19 H 0 1 N N N 2.085 129.448 45.478 8.080 -0.086 -1.028 H19 RRV 43 RRV H20 H20 H 0 1 N N N 2.974 130.862 43.673 7.107 -2.029 0.130 H20 RRV 44 RRV H21 H21 H 0 1 N N N 3.569 133.199 44.120 4.867 -1.866 1.140 H21 RRV 45 RRV HO22 HO22 H 0 0 N N N -2.946 135.118 42.314 -5.026 -1.397 -1.407 HO22 RRV 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 RRV C1 C2 SING N N 1 RRV C2 C3 SING N N 2 RRV C2 C4 SING N N 3 RRV C2 C6 SING N N 4 RRV C4 O5 SING N N 5 RRV C6 C7 SING N N 6 RRV C6 O22 SING N N 7 RRV C7 O8 DOUB N N 8 RRV C7 N9 SING N N 9 RRV N9 C10 SING N N 10 RRV C10 C11 SING N N 11 RRV C11 C12 SING N N 12 RRV C12 O13 SING N N 13 RRV C12 C15 SING N N 14 RRV C15 C16 SING N N 15 RRV C16 C17 DOUB Y N 16 RRV C16 C21 SING Y N 17 RRV C17 C18 SING Y N 18 RRV C18 C19 DOUB Y N 19 RRV C19 C20 SING Y N 20 RRV C20 C21 DOUB Y N 21 RRV C1 H1 SING N N 22 RRV C1 H1A SING N N 23 RRV C1 H1B SING N N 24 RRV C3 H3 SING N N 25 RRV C3 H3A SING N N 26 RRV C3 H3B SING N N 27 RRV C4 H4 SING N N 28 RRV C4 H4A SING N N 29 RRV O5 HO5 SING N N 30 RRV C6 H6 SING N N 31 RRV N9 HN9 SING N N 32 RRV C10 H10 SING N N 33 RRV C10 H10A SING N N 34 RRV C11 H11 SING N N 35 RRV C11 H11A SING N N 36 RRV C12 H12 SING N N 37 RRV O13 HO13 SING N N 38 RRV C15 H15 SING N N 39 RRV C15 H15A SING N N 40 RRV C17 H17 SING N N 41 RRV C18 H18 SING N N 42 RRV C19 H19 SING N N 43 RRV C20 H20 SING N N 44 RRV C21 H21 SING N N 45 RRV O22 HO22 SING N N 46 # 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 RRV SMILES ACDLabs 12.01 "O=C(NCCC(O)Cc1ccccc1)C(O)C(C)(C)CO" RRV InChI InChI 1.03 "InChI=1S/C16H25NO4/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)10-12-6-4-3-5-7-12/h3-7,13-14,18-20H,8-11H2,1-2H3,(H,17,21)/t13-,14+/m1/s1" RRV InChIKey InChI 1.03 VPOXPYKLLDGWBA-KGLIPLIRSA-N RRV SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO)[C@@H](O)C(=O)NCC[C@@H](O)Cc1ccccc1" RRV SMILES CACTVS 3.385 "CC(C)(CO)[CH](O)C(=O)NCC[CH](O)Cc1ccccc1" RRV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(CO)[C@H](C(=O)NCC[C@H](Cc1ccccc1)O)O" RRV SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(CO)C(C(=O)NCCC(Cc1ccccc1)O)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 RRV "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide" RRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-3,3-dimethyl-2,4-bis(oxidanyl)-N-[(3S)-3-oxidanyl-4-phenyl-butyl]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 RRV "Create component" 2014-04-11 EBI RRV "Initial release" 2014-12-10 RCSB #