data_RGD # _chem_comp.id RGD _chem_comp.name "cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H23 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-12 _chem_comp.pdbx_modified_date 2020-04-03 _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 269.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RGD _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 5QXL _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 RGD C10 C1 C 0 1 N N S 29.556 44.913 -12.737 -0.938 1.750 -0.301 C10 RGD 1 RGD C17 C2 C 0 1 N N N 25.914 43.924 -8.853 3.986 -1.208 -0.594 C17 RGD 2 RGD C02 C3 C 0 1 N N N 29.366 48.366 -10.146 -3.468 -1.607 0.790 C02 RGD 3 RGD C03 C4 C 0 1 N N N 28.738 48.086 -11.518 -2.800 -1.354 -0.563 C03 RGD 4 RGD C04 C5 C 0 1 N N S 28.225 46.615 -11.662 -1.561 -0.478 -0.366 C04 RGD 5 RGD C05 C6 C 0 1 N N N 27.089 46.404 -10.940 -0.518 -1.167 0.538 C05 RGD 6 RGD C07 C7 C 0 1 N N N 26.629 45.373 -13.084 0.587 -0.775 -1.506 C07 RGD 7 RGD C08 C8 C 0 1 N N S 27.834 46.330 -13.155 -0.833 -0.205 -1.708 C08 RGD 8 RGD C09 C9 C 0 1 N N N 29.059 45.664 -13.758 -0.755 1.338 -1.784 C09 RGD 9 RGD C11 C10 C 0 1 N N N 31.049 44.719 -12.847 -1.484 3.176 -0.198 C11 RGD 10 RGD C14 C11 C 0 1 N N N 25.171 44.421 -11.252 1.911 -0.426 0.660 C14 RGD 11 RGD C16 C12 C 0 1 N N N 24.823 44.509 -9.748 3.152 -0.018 -0.090 C16 RGD 12 RGD C18 C13 C 0 1 N N N 24.796 43.211 -8.081 5.234 -0.403 -0.193 C18 RGD 13 RGD C19 C14 C 0 1 N N N 23.872 43.416 -9.272 4.340 0.324 0.826 C19 RGD 14 RGD N06 N1 N 0 1 N N N 26.228 45.324 -11.761 0.792 -0.755 -0.016 N06 RGD 15 RGD O01 O1 O 0 1 N N N 28.371 48.324 -9.154 -4.624 -2.425 0.605 O01 RGD 16 RGD O12 O2 O 0 1 N N N 31.490 43.742 -11.905 -1.629 3.532 1.178 O12 RGD 17 RGD O13 O3 O 0 1 N N N 29.160 45.720 -11.388 -1.903 0.799 0.196 O13 RGD 18 RGD O15 O4 O 0 1 N N N 24.612 43.659 -12.004 1.918 -0.459 1.873 O15 RGD 19 RGD H1 H1 H 0 1 N N N 29.068 43.928 -12.693 0.004 1.661 0.241 H1 RGD 20 RGD H2 H2 H 0 1 N N N 26.619 43.253 -9.366 3.847 -2.118 -0.010 H2 RGD 21 RGD H3 H3 H 0 1 N N N 26.475 44.667 -8.267 3.902 -1.378 -1.667 H3 RGD 22 RGD H4 H4 H 0 1 N N N 30.130 47.604 -9.931 -2.766 -2.114 1.452 H4 RGD 23 RGD H5 H5 H 0 1 N N N 29.833 49.362 -10.154 -3.763 -0.656 1.233 H5 RGD 24 RGD H6 H6 H 0 1 N N N 29.494 48.272 -12.295 -2.505 -2.306 -1.007 H6 RGD 25 RGD H7 H7 H 0 1 N N N 27.889 48.770 -11.662 -3.502 -0.847 -1.226 H7 RGD 26 RGD H8 H8 H 0 1 N N N 26.524 47.342 -10.836 -0.620 -0.821 1.567 H8 RGD 27 RGD H9 H9 H 0 1 N N N 27.339 46.014 -9.942 -0.629 -2.250 0.489 H9 RGD 28 RGD H10 H10 H 0 1 N N N 25.809 45.750 -13.713 0.647 -1.795 -1.884 H10 RGD 29 RGD H11 H11 H 0 1 N N N 26.923 44.370 -13.427 1.327 -0.144 -2.000 H11 RGD 30 RGD H12 H12 H 0 1 N N N 27.577 47.262 -13.680 -1.344 -0.641 -2.566 H12 RGD 31 RGD H13 H13 H 0 1 N N N 28.780 45.029 -14.612 -1.561 1.737 -2.399 H13 RGD 32 RGD H14 H14 H 0 1 N N N 29.793 46.416 -14.085 0.217 1.660 -2.159 H14 RGD 33 RGD H15 H15 H 0 1 N N N 31.298 44.381 -13.864 -0.792 3.866 -0.681 H15 RGD 34 RGD H16 H16 H 0 1 N N N 31.555 45.674 -12.644 -2.454 3.230 -0.691 H16 RGD 35 RGD H17 H17 H 0 1 N N N 24.509 45.518 -9.442 2.958 0.735 -0.853 H17 RGD 36 RGD H18 H18 H 0 1 N N N 24.476 43.731 -7.166 6.015 -1.008 0.266 H18 RGD 37 RGD H19 H19 H 0 1 N N N 25.008 42.157 -7.849 5.609 0.244 -0.986 H19 RGD 38 RGD H20 H20 H 0 1 N N N 22.863 43.769 -9.013 4.541 1.393 0.898 H20 RGD 39 RGD H21 H21 H 0 1 N N N 23.796 42.550 -9.946 4.298 -0.166 1.798 H21 RGD 40 RGD H22 H22 H 0 1 N N N 28.762 48.498 -8.306 -5.099 -2.626 1.423 H22 RGD 41 RGD H23 H23 H 0 1 N N N 32.430 43.628 -11.983 -1.972 4.425 1.320 H23 RGD 42 # # 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 RGD C09 C08 SING N N 1 RGD C09 C10 SING N N 2 RGD C08 C07 SING N N 3 RGD C08 C04 SING N N 4 RGD C07 N06 SING N N 5 RGD C11 C10 SING N N 6 RGD C11 O12 SING N N 7 RGD C10 O13 SING N N 8 RGD O15 C14 DOUB N N 9 RGD N06 C14 SING N N 10 RGD N06 C05 SING N N 11 RGD C04 C03 SING N N 12 RGD C04 O13 SING N N 13 RGD C04 C05 SING N N 14 RGD C03 C02 SING N N 15 RGD C14 C16 SING N N 16 RGD C02 O01 SING N N 17 RGD C16 C19 SING N N 18 RGD C16 C17 SING N N 19 RGD C19 C18 SING N N 20 RGD C17 C18 SING N N 21 RGD C10 H1 SING N N 22 RGD C17 H2 SING N N 23 RGD C17 H3 SING N N 24 RGD C02 H4 SING N N 25 RGD C02 H5 SING N N 26 RGD C03 H6 SING N N 27 RGD C03 H7 SING N N 28 RGD C05 H8 SING N N 29 RGD C05 H9 SING N N 30 RGD C07 H10 SING N N 31 RGD C07 H11 SING N N 32 RGD C08 H12 SING N N 33 RGD C09 H13 SING N N 34 RGD C09 H14 SING N N 35 RGD C11 H15 SING N N 36 RGD C11 H16 SING N N 37 RGD C16 H17 SING N N 38 RGD C18 H18 SING N N 39 RGD C18 H19 SING N N 40 RGD C19 H20 SING N N 41 RGD C19 H21 SING N N 42 RGD O01 H22 SING N N 43 RGD O12 H23 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 RGD SMILES ACDLabs 12.01 "C2(OC1(CCO)CN(CC1C2)C(C3CCC3)=O)CO" RGD InChI InChI 1.03 "InChI=1S/C14H23NO4/c16-5-4-14-9-15(13(18)10-2-1-3-10)7-11(14)6-12(8-17)19-14/h10-12,16-17H,1-9H2/t11-,12-,14+/m0/s1" RGD InChIKey InChI 1.03 LOAFEZNLOIOHIT-SGMGOOAPSA-N RGD SMILES_CANONICAL CACTVS 3.385 "OCC[C@@]12CN(C[C@@H]1C[C@@H](CO)O2)C(=O)C3CCC3" RGD SMILES CACTVS 3.385 "OCC[C]12CN(C[CH]1C[CH](CO)O2)C(=O)C3CCC3" RGD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC(C1)C(=O)N2C[C@@H]3C[C@H](O[C@@]3(C2)CCO)CO" RGD SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(C1)C(=O)N2CC3CC(OC3(C2)CCO)CO" # # 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 RGD "SYSTEMATIC NAME" ACDLabs 12.01 "cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-yl]methanone" RGD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S},3~{a}~{S},6~{a}~{S})-6~{a}-(2-hydroxyethyl)-2-(hydroxymethyl)-3,3~{a},4,6-tetrahydro-2~{H}-furo[2,3-c]pyrrol-5-yl]-cyclobutyl-methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RGD "Create component" 2020-02-12 RCSB RGD "Initial release" 2020-04-08 RCSB ##