data_D08 # _chem_comp.id D08 _chem_comp.name "2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2018-05-11 _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 406.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D08 _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 6F8X _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 D08 C10 C1 C 0 1 Y N N 32.000 -26.695 -30.498 1.883 -1.062 0.023 C10 D08 1 D08 C13 C2 C 0 1 N N N 30.984 -27.132 -29.543 0.495 -0.568 0.107 C13 D08 2 D08 C15 C3 C 0 1 N N R 29.589 -27.302 -27.750 -1.824 -0.414 0.664 C15 D08 3 D08 C17 C4 C 0 1 N N N 29.462 -28.683 -25.711 -4.201 0.275 0.497 C17 D08 4 D08 C20 C5 C 0 1 N N N 28.762 -30.222 -23.038 -6.481 2.398 -0.370 C20 D08 5 D08 C21 C6 C 0 1 N N N 32.292 -29.835 -24.426 -6.311 -2.071 -0.213 C21 D08 6 D08 C01 C7 C 0 1 N N N 35.353 -24.410 -33.563 5.951 -3.871 -0.203 C01 D08 7 D08 O01 O1 O 0 1 N N N 34.950 -25.750 -33.325 5.768 -2.453 -0.212 O01 D08 8 D08 C02 C8 C 0 1 Y N N 33.971 -25.982 -32.391 4.491 -1.995 -0.135 C02 D08 9 D08 C03 C9 C 0 1 Y N N 33.704 -27.325 -32.102 4.242 -0.624 -0.139 C03 D08 10 D08 O02 O2 O 0 1 N N N 34.445 -28.262 -32.748 5.278 0.254 -0.220 O02 D08 11 D08 C04 C10 C 0 1 N N N 34.660 -29.448 -31.996 4.946 1.638 -0.342 C04 D08 12 D08 C05 C11 C 0 1 N N N 36.122 -29.864 -32.222 6.103 2.415 -1.003 C05 D08 13 D08 C06 C12 C 0 1 N N N 36.036 -31.215 -32.895 6.175 3.781 -0.298 C06 D08 14 D08 C07 C13 C 0 1 N N N 34.702 -31.145 -33.625 5.058 3.787 0.767 C07 D08 15 D08 C08 C14 C 0 1 N N N 33.799 -30.579 -32.547 4.799 2.286 1.057 C08 D08 16 D08 C09 C15 C 0 1 Y N N 32.732 -27.667 -31.165 2.944 -0.157 -0.060 C09 D08 17 D08 C11 C16 C 0 1 Y N N 32.255 -25.356 -30.790 2.140 -2.435 0.032 C11 D08 18 D08 C12 C17 C 0 1 Y N N 33.237 -25.000 -31.722 3.437 -2.894 -0.047 C12 D08 19 D08 C14 C18 C 0 1 N N N 30.324 -26.259 -28.565 -0.749 -1.429 0.208 C14 D08 20 D08 C16 C19 C 0 1 N N N 30.349 -27.768 -26.519 -3.169 -0.702 -0.006 C16 D08 21 D08 O03 O3 O 0 1 N N N 28.296 -28.312 -25.478 -3.891 1.119 1.310 O03 D08 22 D08 N01 N1 N 0 1 N N N 29.934 -29.899 -25.244 -5.468 0.211 0.042 N01 D08 23 D08 O04 O4 O 0 1 N N N 29.479 -28.467 -28.577 -1.270 0.832 0.197 O04 D08 24 D08 N02 N2 N 0 1 N N N 30.605 -28.411 -29.444 0.132 0.671 0.114 N02 D08 25 D08 C18 C20 C 0 1 N N N 31.307 -30.393 -25.460 -5.842 -0.809 -0.941 C18 D08 26 D08 C19 C21 C 0 1 N N N 29.042 -30.751 -24.450 -6.470 1.161 0.530 C19 D08 27 D08 O05 O5 O 0 1 N N N 28.825 -31.242 -22.069 -6.916 2.030 -1.681 O05 D08 28 D08 O06 O6 O 0 1 N N N 32.195 -28.415 -24.287 -7.509 -1.786 0.511 O06 D08 29 D08 H30 H2 H 0 1 N N N 28.598 -26.924 -27.459 -1.924 -0.412 1.750 H30 D08 30 D08 H25 H3 H 0 1 N N N 29.509 -29.453 -22.793 -7.163 3.142 0.043 H25 D08 31 D08 H24 H4 H 0 1 N N N 27.757 -29.776 -23.019 -5.476 2.816 -0.424 H24 D08 32 D08 H27 H5 H 0 1 N N N 32.081 -30.300 -23.452 -6.505 -2.859 -0.941 H27 D08 33 D08 H26 H6 H 0 1 N N N 33.315 -30.090 -24.740 -5.537 -2.399 0.480 H26 D08 34 D08 H01 H7 H 0 1 N N N 36.139 -24.394 -34.333 5.547 -4.283 0.721 H01 D08 35 D08 H02 H8 H 0 1 N N N 34.489 -23.823 -33.909 5.430 -4.309 -1.055 H02 D08 36 D08 H03 H9 H 0 1 N N N 35.743 -23.974 -32.632 7.014 -4.100 -0.270 H03 D08 37 D08 H04 H10 H 0 1 N N N 34.465 -29.300 -30.924 4.028 1.760 -0.917 H04 D08 38 D08 H05 H11 H 0 1 N N N 36.656 -29.941 -31.263 7.041 1.875 -0.867 H05 D08 39 D08 H06 H12 H 0 1 N N N 36.636 -29.139 -32.871 5.903 2.553 -2.065 H06 D08 40 D08 H08 H13 H 0 1 N N N 36.040 -32.028 -32.154 7.147 3.904 0.180 H08 D08 41 D08 H07 H14 H 0 1 N N N 36.867 -31.359 -33.601 6.010 4.582 -1.018 H07 D08 42 D08 H10 H15 H 0 1 N N N 34.755 -30.476 -34.497 5.394 4.298 1.669 H10 D08 43 D08 H09 H16 H 0 1 N N N 34.367 -32.142 -33.947 4.158 4.258 0.372 H09 D08 44 D08 H12 H17 H 0 1 N N N 32.857 -30.198 -32.970 3.795 2.137 1.452 H12 D08 45 D08 H11 H18 H 0 1 N N N 33.577 -31.329 -31.774 5.548 1.891 1.744 H11 D08 46 D08 H13 H19 H 0 1 N N N 32.544 -28.709 -30.953 2.750 0.906 -0.063 H13 D08 47 D08 H14 H20 H 0 1 N N N 31.688 -24.584 -30.291 1.321 -3.136 0.100 H14 D08 48 D08 H15 H21 H 0 1 N N N 33.429 -23.957 -31.925 3.634 -3.956 -0.045 H15 D08 49 D08 H18 H22 H 0 1 N N N 31.051 -25.701 -27.957 -1.005 -1.854 -0.762 H18 D08 50 D08 H19 H23 H 0 1 N N N 29.632 -25.553 -29.047 -0.618 -2.214 0.953 H19 D08 51 D08 H17 H24 H 0 1 N N N 31.255 -28.311 -26.828 -3.067 -0.599 -1.086 H17 D08 52 D08 H16 H25 H 0 1 N N N 30.633 -26.897 -25.910 -3.484 -1.718 0.234 H16 D08 53 D08 H22 H27 H 0 1 N N N 31.304 -31.491 -25.390 -4.980 -1.048 -1.564 H22 D08 54 D08 H23 H28 H 0 1 N N N 31.638 -30.091 -26.464 -6.650 -0.430 -1.568 H23 D08 55 D08 H21 H29 H 0 1 N N N 28.083 -30.838 -24.982 -6.225 1.455 1.550 H21 D08 56 D08 H20 H30 H 0 1 N N N 29.504 -31.746 -24.361 -7.454 0.691 0.514 H20 D08 57 D08 H28 H31 H 0 1 N N N 28.647 -30.876 -21.211 -6.947 2.767 -2.306 H28 D08 58 D08 H29 H32 H 0 1 N N N 32.822 -28.116 -23.638 -7.864 -2.542 0.998 H29 D08 59 # 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 D08 C07 C06 SING N N 1 D08 C07 C08 SING N N 2 D08 C01 O01 SING N N 3 D08 O01 C02 SING N N 4 D08 C06 C05 SING N N 5 D08 O02 C03 SING N N 6 D08 O02 C04 SING N N 7 D08 C08 C04 SING N N 8 D08 C02 C03 DOUB Y N 9 D08 C02 C12 SING Y N 10 D08 C05 C04 SING N N 11 D08 C03 C09 SING Y N 12 D08 C12 C11 DOUB Y N 13 D08 C09 C10 DOUB Y N 14 D08 C11 C10 SING Y N 15 D08 C10 C13 SING N N 16 D08 C13 N02 DOUB N N 17 D08 C13 C14 SING N N 18 D08 N02 O04 SING N N 19 D08 O04 C15 SING N N 20 D08 C14 C15 SING N N 21 D08 C15 C16 SING N N 22 D08 C16 C17 SING N N 23 D08 C17 O03 DOUB N N 24 D08 C17 N01 SING N N 25 D08 C18 N01 SING N N 26 D08 C18 C21 SING N N 27 D08 N01 C19 SING N N 28 D08 C19 C20 SING N N 29 D08 C21 O06 SING N N 30 D08 C20 O05 SING N N 31 D08 C15 H30 SING N N 32 D08 C20 H25 SING N N 33 D08 C20 H24 SING N N 34 D08 C21 H27 SING N N 35 D08 C21 H26 SING N N 36 D08 C01 H01 SING N N 37 D08 C01 H02 SING N N 38 D08 C01 H03 SING N N 39 D08 C04 H04 SING N N 40 D08 C05 H05 SING N N 41 D08 C05 H06 SING N N 42 D08 C06 H08 SING N N 43 D08 C06 H07 SING N N 44 D08 C07 H10 SING N N 45 D08 C07 H09 SING N N 46 D08 C08 H12 SING N N 47 D08 C08 H11 SING N N 48 D08 C09 H13 SING N N 49 D08 C11 H14 SING N N 50 D08 C12 H15 SING N N 51 D08 C14 H18 SING N N 52 D08 C14 H19 SING N N 53 D08 C16 H17 SING N N 54 D08 C16 H16 SING N N 55 D08 C18 H22 SING N N 56 D08 C18 H23 SING N N 57 D08 C19 H21 SING N N 58 D08 C19 H20 SING N N 59 D08 O05 H28 SING N N 60 D08 O06 H29 SING N N 61 # 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 D08 InChI InChI 1.03 "InChI=1S/C21H30N2O6/c1-27-19-7-6-15(12-20(19)28-16-4-2-3-5-16)18-13-17(29-22-18)14-21(26)23(8-10-24)9-11-25/h6-7,12,16-17,24-25H,2-5,8-11,13-14H2,1H3/t17-/m1/s1" D08 InChIKey InChI 1.03 VUQABPCUWUTWEU-QGZVFWFLSA-N D08 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC2CCCC2)C3=NO[C@@H](CC(=O)N(CCO)CCO)C3" D08 SMILES CACTVS 3.385 "COc1ccc(cc1OC2CCCC2)C3=NO[CH](CC(=O)N(CCO)CCO)C3" D08 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC2CCCC2)C3=NO[C@H](C3)CC(=O)N(CCO)CCO" D08 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC2CCCC2)C3=NOC(C3)CC(=O)N(CCO)CCO" # 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 D08 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D08 "Create component" 2017-12-13 RCSB D08 "Other modification" 2017-12-21 EBI D08 "Initial release" 2018-05-16 RCSB #