data_JNM # _chem_comp.id JNM _chem_comp.name "1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 194.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JNM _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 5QF9 _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 JNM C10 C1 C 0 1 N N N 10.693 47.146 102.988 2.137 -1.133 0.059 C10 JNM 1 JNM C13 C2 C 0 1 Y N N 10.233 48.730 101.167 -0.229 -0.440 -0.283 C13 JNM 2 JNM C01 C3 C 0 1 N N N 9.495 52.323 100.539 -4.766 -0.498 0.482 C01 JNM 3 JNM C02 C4 C 0 1 N N N 9.034 51.458 99.435 -3.301 -0.123 0.720 C02 JNM 4 JNM C03 C5 C 0 1 N N N 9.850 50.281 99.281 -2.630 0.184 -0.621 C03 JNM 5 JNM C04 C6 C 0 1 Y N N 9.544 49.139 100.053 -1.188 0.553 -0.387 C04 JNM 6 JNM C05 C7 C 0 1 Y N N 8.535 48.414 99.674 -0.827 1.884 -0.276 C05 JNM 7 JNM C06 C8 C 0 1 Y N N 8.226 47.321 100.281 0.492 2.239 -0.062 C06 JNM 8 JNM C07 C9 C 0 1 Y N N 8.824 46.965 101.319 1.469 1.264 0.045 C07 JNM 9 JNM O08 O1 O 0 1 N N N 8.413 45.996 101.818 2.762 1.616 0.255 O08 JNM 10 JNM C09 C10 C 0 1 Y N N 9.871 47.605 101.839 1.115 -0.092 -0.059 C09 JNM 11 JNM O11 O2 O 0 1 N N N 11.587 47.849 103.408 1.827 -2.303 -0.036 O11 JNM 12 JNM C12 C11 C 0 1 N N N 10.745 45.779 103.691 3.576 -0.753 0.292 C12 JNM 13 JNM O14 O3 O 0 1 N N N 11.318 49.432 101.561 -0.585 -1.745 -0.391 O14 JNM 14 JNM H011 H1 H 0 0 N N N 8.840 53.204 100.613 -5.244 -0.716 1.437 H011 JNM 15 JNM H012 H2 H 0 0 N N N 9.461 51.761 101.484 -5.280 0.333 -0.000 H012 JNM 16 JNM H013 H3 H 0 0 N N N 10.527 52.649 100.343 -4.815 -1.378 -0.158 H013 JNM 17 JNM H022 H4 H 0 0 N N N 9.065 52.034 98.498 -3.251 0.758 1.361 H022 JNM 18 JNM H021 H5 H 0 0 N N N 7.999 51.146 99.639 -2.787 -0.953 1.203 H021 JNM 19 JNM H031 H6 H 0 0 N N N 9.792 49.983 98.224 -2.680 -0.697 -1.261 H031 JNM 20 JNM H032 H7 H 0 0 N N N 10.883 50.569 99.524 -3.144 1.014 -1.103 H032 JNM 21 JNM H051 H8 H 0 0 N N N 7.942 48.735 98.831 -1.582 2.651 -0.358 H051 JNM 22 JNM H061 H9 H 0 0 N N N 7.435 46.701 99.886 0.761 3.282 0.021 H061 JNM 23 JNM H081 H10 H 0 0 N N N 8.922 45.799 102.596 3.005 1.682 1.188 H081 JNM 24 JNM H123 H11 H 0 0 N N N 11.580 45.766 104.407 4.186 -1.655 0.348 H123 JNM 25 JNM H121 H12 H 0 0 N N N 9.800 45.606 104.227 3.925 -0.128 -0.530 H121 JNM 26 JNM H122 H13 H 0 0 N N N 10.891 44.987 102.942 3.659 -0.201 1.229 H122 JNM 27 JNM H141 H14 H 0 0 N N N 11.691 49.030 102.337 -0.825 -2.158 0.449 H141 JNM 28 # 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 JNM C03 C02 SING N N 1 JNM C03 C04 SING N N 2 JNM C02 C01 SING N N 3 JNM C05 C04 DOUB Y N 4 JNM C05 C06 SING Y N 5 JNM C04 C13 SING Y N 6 JNM C06 C07 DOUB Y N 7 JNM C13 O14 SING N N 8 JNM C13 C09 DOUB Y N 9 JNM C07 O08 SING N N 10 JNM C07 C09 SING Y N 11 JNM C09 C10 SING N N 12 JNM C10 O11 DOUB N N 13 JNM C10 C12 SING N N 14 JNM C01 H011 SING N N 15 JNM C01 H012 SING N N 16 JNM C01 H013 SING N N 17 JNM C02 H022 SING N N 18 JNM C02 H021 SING N N 19 JNM C03 H031 SING N N 20 JNM C03 H032 SING N N 21 JNM C05 H051 SING N N 22 JNM C06 H061 SING N N 23 JNM O08 H081 SING N N 24 JNM C12 H123 SING N N 25 JNM C12 H121 SING N N 26 JNM C12 H122 SING N N 27 JNM O14 H141 SING N N 28 # 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 JNM SMILES ACDLabs 12.01 "C(=O)(C)c1c(O)c(CCC)ccc1O" JNM InChI InChI 1.03 "InChI=1S/C11H14O3/c1-3-4-8-5-6-9(13)10(7(2)12)11(8)14/h5-6,13-14H,3-4H2,1-2H3" JNM InChIKey InChI 1.03 NMAPMZGVYBPUKX-UHFFFAOYSA-N JNM SMILES_CANONICAL CACTVS 3.385 "CCCc1ccc(O)c(C(C)=O)c1O" JNM SMILES CACTVS 3.385 "CCCc1ccc(O)c(C(C)=O)c1O" JNM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1ccc(c(c1O)C(=O)C)O" JNM SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1ccc(c(c1O)C(=O)C)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 JNM "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one" JNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2,6-bis(oxidanyl)-3-propyl-phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JNM "Create component" 2018-09-11 RCSB JNM "Initial release" 2018-10-10 RCSB #