data_D6Y # _chem_comp.id D6Y _chem_comp.name "3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-20 _chem_comp.pdbx_modified_date 2020-04-17 _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 210.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D6Y _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 5QBB _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 D6Y C4 C1 C 0 1 Y N N 1.472 8.842 10.741 -1.847 -0.108 -0.107 C4 D6Y 1 D6Y C5 C2 C 0 1 Y N N 2.218 8.019 11.484 -0.879 0.643 -0.685 C5 D6Y 2 D6Y C6 C3 C 0 1 Y N N 1.553 7.939 12.715 0.252 -0.206 -0.696 C6 D6Y 3 D6Y N1 N1 N 0 1 N N N 2.092 8.985 15.658 2.490 -1.385 0.577 N1 D6Y 4 D6Y C7 C4 C 0 1 N N N 1.954 7.170 13.937 1.622 0.123 -1.230 C7 D6Y 5 D6Y C8 C5 C 0 1 N N N 2.875 7.998 14.847 2.666 -0.114 -0.137 C8 D6Y 6 D6Y C9 C6 C 0 1 N N N 4.109 8.624 14.174 2.926 1.097 0.768 C9 D6Y 7 D6Y C10 C7 C 0 1 N N N 3.918 7.177 15.627 4.110 0.186 -0.558 C10 D6Y 8 D6Y O1 O1 O 0 1 N N N 4.920 7.523 14.642 4.323 0.775 0.732 O1 D6Y 9 D6Y N N2 N 0 1 Y N N 0.469 8.656 12.722 -0.125 -1.327 -0.152 N D6Y 10 D6Y O O2 O 0 1 Y N N 0.396 9.258 11.438 -1.287 -1.291 0.181 O D6Y 11 D6Y C1 C8 C 0 1 N N N 1.587 9.388 9.337 -3.270 0.307 0.164 C1 D6Y 12 D6Y C3 C9 C 0 1 N N N 0.214 9.388 8.666 -4.018 -0.845 0.836 C3 D6Y 13 D6Y C2 C10 C 0 1 N N N 2.544 8.511 8.531 -3.278 1.528 1.087 C2 D6Y 14 D6Y C C11 C 0 1 N N N 2.118 10.818 9.378 -3.958 0.661 -1.156 C D6Y 15 D6Y H1 H1 H 0 1 N N N 3.134 7.523 11.198 -0.953 1.656 -1.052 H1 D6Y 16 D6Y H2 H2 H 0 1 N N N 2.715 9.508 16.239 3.196 -1.502 1.288 H2 D6Y 17 D6Y H3 H3 H 0 1 N N N 1.605 9.608 15.046 1.564 -1.452 0.974 H3 D6Y 18 D6Y H5 H5 H 0 1 N N N 1.049 6.895 14.499 1.841 -0.516 -2.086 H5 D6Y 19 D6Y H6 H6 H 0 1 N N N 2.484 6.258 13.627 1.651 1.167 -1.540 H6 D6Y 20 D6Y H7 H7 H 0 1 N N N 4.398 9.602 14.586 2.689 2.050 0.296 H7 D6Y 21 D6Y H8 H8 H 0 1 N N N 4.036 8.695 13.079 2.485 0.998 1.760 H8 D6Y 22 D6Y H9 H9 H 0 1 N N N 3.694 6.101 15.682 4.706 -0.710 -0.729 H9 D6Y 23 D6Y H10 H10 H 0 1 N N N 4.129 7.560 16.636 4.182 0.901 -1.378 H10 D6Y 24 D6Y H11 H11 H 0 1 N N N -0.477 10.019 9.244 -4.012 -1.715 0.179 H11 D6Y 25 D6Y H12 H12 H 0 1 N N N 0.305 9.785 7.644 -3.528 -1.098 1.776 H12 D6Y 26 D6Y H13 H13 H 0 1 N N N -0.174 8.360 8.626 -5.047 -0.545 1.032 H13 D6Y 27 D6Y H14 H14 H 0 1 N N N 3.533 8.509 9.012 -4.307 1.828 1.283 H14 D6Y 28 D6Y H15 H15 H 0 1 N N N 2.154 7.483 8.491 -2.787 1.276 2.027 H15 D6Y 29 D6Y H16 H16 H 0 1 N N N 2.634 8.909 7.509 -2.745 2.349 0.608 H16 D6Y 30 D6Y H17 H17 H 0 1 N N N 1.429 11.449 9.958 -3.952 -0.208 -1.813 H17 D6Y 31 D6Y H18 H18 H 0 1 N N N 3.111 10.827 9.852 -4.987 0.962 -0.960 H18 D6Y 32 D6Y H19 H19 H 0 1 N N N 2.198 11.209 8.353 -3.425 1.482 -1.635 H19 D6Y 33 # # 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 D6Y C2 C1 SING N N 1 D6Y C3 C1 SING N N 2 D6Y C1 C SING N N 3 D6Y C1 C4 SING N N 4 D6Y C4 O SING Y N 5 D6Y C4 C5 DOUB Y N 6 D6Y O N SING Y N 7 D6Y C5 C6 SING Y N 8 D6Y C6 N DOUB Y N 9 D6Y C6 C7 SING N N 10 D6Y C7 C8 SING N N 11 D6Y C9 O1 SING N N 12 D6Y C9 C8 SING N N 13 D6Y O1 C10 SING N N 14 D6Y C8 C10 SING N N 15 D6Y C8 N1 SING N N 16 D6Y C5 H1 SING N N 17 D6Y N1 H2 SING N N 18 D6Y N1 H3 SING N N 19 D6Y C7 H5 SING N N 20 D6Y C7 H6 SING N N 21 D6Y C9 H7 SING N N 22 D6Y C9 H8 SING N N 23 D6Y C10 H9 SING N N 24 D6Y C10 H10 SING N N 25 D6Y C3 H11 SING N N 26 D6Y C3 H12 SING N N 27 D6Y C3 H13 SING N N 28 D6Y C2 H14 SING N N 29 D6Y C2 H15 SING N N 30 D6Y C2 H16 SING N N 31 D6Y C H17 SING N N 32 D6Y C H18 SING N N 33 D6Y C H19 SING N N 34 # # 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 D6Y SMILES ACDLabs 12.01 "c1(onc(c1)CC2(N)COC2)C(C)(C)C" D6Y InChI InChI 1.03 "InChI=1S/C11H18N2O2/c1-10(2,3)9-4-8(13-15-9)5-11(12)6-14-7-11/h4H,5-7,12H2,1-3H3" D6Y InChIKey InChI 1.03 VYXDDHGPKQWWIR-UHFFFAOYSA-N D6Y SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1onc(CC2(N)COC2)c1" D6Y SMILES CACTVS 3.385 "CC(C)(C)c1onc(CC2(N)COC2)c1" D6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc(no1)CC2(COC2)N" D6Y SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc(no1)CC2(COC2)N" # # 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 D6Y "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine" D6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(5-~{tert}-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D6Y "Create component" 2017-10-20 RCSB D6Y "Initial release" 2020-04-22 RCSB ##