data_HNE # _chem_comp.id HNE _chem_comp.name "(2E,4R)-4-HYDROXYNON-2-ENAL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-22 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2J3K _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 HNE C1 C1 C 0 1 N N N 34.322 4.418 79.122 1.586 2.364 -0.270 C1 HNE 1 HNE C2 C2 C 0 1 N N N 35.519 4.751 80.036 2.099 0.988 -0.128 C2 HNE 2 HNE C3 C3 C 0 1 N N N 36.748 4.468 79.647 1.238 -0.006 0.122 C3 HNE 3 HNE C4 C4 C 0 1 N N R 37.917 4.407 80.651 1.661 -1.439 0.283 C4 HNE 4 HNE C5 C5 C 0 1 N N N 39.104 3.655 80.016 1.225 -2.038 1.627 C5 HNE 5 HNE C6 C6 C 0 1 N N N 39.898 2.914 81.107 1.768 -1.267 2.834 C6 HNE 6 HNE C7 C7 C 0 1 N N N 39.596 1.404 81.065 1.308 -1.843 4.177 C7 HNE 7 HNE C8 C8 C 0 1 N N N 40.383 0.696 82.183 1.834 -1.063 5.383 C8 HNE 8 HNE C9 C9 C 0 1 N N N 41.403 -0.277 81.565 1.412 -1.714 6.691 C9 HNE 9 HNE O10 O10 O 0 1 N N N 38.315 5.715 80.995 1.047 -2.210 -0.751 O10 HNE 10 HNE O11 O11 O 0 1 N N N 33.189 4.451 79.547 2.328 3.312 -0.498 O11 HNE 11 HNE H2 H2 H 0 1 N N N 35.348 5.227 81.016 3.166 0.826 -0.229 H2 HNE 12 HNE H3 H3 H 0 1 N N N 36.944 4.271 78.580 0.175 0.203 0.216 H3 HNE 13 HNE H4 H4 H 0 1 N N N 37.587 3.868 81.570 2.746 -1.552 0.171 H4 HNE 14 HNE H5C1 1H5C H 0 0 N N N 39.753 4.331 79.412 1.566 -3.080 1.674 H5C1 HNE 15 HNE H5C2 2H5C H 0 0 N N N 38.777 2.971 79.198 0.129 -2.086 1.665 H5C2 HNE 16 HNE H10 H10 H 0 1 N N N 39.035 5.677 81.614 1.769 -2.616 -1.254 H10 HNE 17 HNE H6C1 1H6C H 0 0 N N N 39.713 3.345 82.118 2.865 -1.294 2.809 H6C1 HNE 18 HNE H6C2 2H6C H 0 0 N N N 40.992 3.120 81.035 1.475 -0.212 2.775 H6C2 HNE 19 HNE H7C1 1H7C H 0 0 N N N 39.796 0.961 80.062 0.213 -1.879 4.207 H7C1 HNE 20 HNE H7C2 2H7C H 0 0 N N N 38.503 1.190 81.117 1.660 -2.880 4.242 H7C2 HNE 21 HNE H8C1 1H8C H 0 0 N N N 39.710 0.190 82.914 1.457 -0.035 5.366 H8C1 HNE 22 HNE H8C2 2H8C H 0 0 N N N 40.864 1.420 82.881 2.928 -1.010 5.344 H8C2 HNE 23 HNE H9C1 1H9C H 0 0 N N N 41.973 -0.790 82.375 0.322 -1.756 6.774 H9C1 HNE 24 HNE H9C2 2H9C H 0 0 N N N 42.076 0.229 80.834 1.803 -2.734 6.766 H9C2 HNE 25 HNE H9C3 3H9C H 0 0 N N N 40.922 -1.001 80.867 1.796 -1.140 7.540 H9C3 HNE 26 HNE H1 H1 H 0 1 N N N 34.497 4.152 78.090 0.497 2.494 -0.160 H1 HNE 27 # 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 HNE C1 C2 SING N N 1 HNE C1 O11 DOUB N N 2 HNE C1 H1 SING N N 3 HNE C2 C3 DOUB N N 4 HNE C2 H2 SING N N 5 HNE C3 C4 SING N N 6 HNE C3 H3 SING N N 7 HNE C4 C5 SING N N 8 HNE C4 O10 SING N N 9 HNE C4 H4 SING N N 10 HNE C5 C6 SING N N 11 HNE C5 H5C1 SING N N 12 HNE C5 H5C2 SING N N 13 HNE C6 C7 SING N N 14 HNE C6 H6C1 SING N N 15 HNE C6 H6C2 SING N N 16 HNE C7 C8 SING N N 17 HNE C7 H7C1 SING N N 18 HNE C7 H7C2 SING N N 19 HNE C8 C9 SING N N 20 HNE C8 H8C1 SING N N 21 HNE C8 H8C2 SING N N 22 HNE C9 H9C1 SING N N 23 HNE C9 H9C2 SING N N 24 HNE C9 H9C3 SING N N 25 HNE O10 H10 SING N N 26 # 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 HNE SMILES ACDLabs 10.04 "O=C/C=C/C(O)CCCCC" HNE SMILES_CANONICAL CACTVS 3.341 "CCCCC[C@@H](O)/C=C/C=O" HNE SMILES CACTVS 3.341 "CCCCC[CH](O)C=CC=O" HNE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC[C@H](C=CC=O)O" HNE SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(C=CC=O)O" HNE InChI InChI 1.03 "InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m1/s1" HNE InChIKey InChI 1.03 JVJFIQYAHPMBBX-VPIOIWJLSA-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 HNE "SYSTEMATIC NAME" ACDLabs 10.04 "(2E,4R)-4-hydroxynon-2-enal" HNE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-4-hydroxynon-2-enal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HNE "Create component" 2006-08-22 RCSB HNE "Modify descriptor" 2011-06-04 RCSB #