data_KP1 # _chem_comp.id KP1 _chem_comp.name 2,4-dimethylpentane-2,4-diol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-22 _chem_comp.pdbx_modified_date 2014-04-18 _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 132.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KP1 _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 4KP1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 KP1 CAA CAA C 0 1 N N N -35.464 -18.044 -14.502 1.165 1.179 0.869 CAA DRG 1 KP1 CAH CAH C 0 1 N N N -36.109 -16.960 -15.369 1.249 0.013 -0.118 CAH DRG 2 KP1 CAB CAB C 0 1 N N N -37.549 -16.881 -14.856 2.492 0.175 -0.994 CAB DRG 3 KP1 OAE OAE O 0 1 N N N -36.114 -17.340 -16.745 1.334 -1.217 0.605 OAE DRG 4 KP1 CAG CAG C 0 1 N N N -35.284 -15.644 -15.189 0.000 0.000 -1.001 CAG DRG 5 KP1 CAI CAI C 0 1 N N N -35.713 -14.431 -16.060 -1.249 -0.013 -0.118 CAI DRG 6 KP1 CAC CAC C 0 1 N N N -37.066 -13.784 -15.727 -2.493 -0.170 -0.995 CAC DRG 7 KP1 CAD CAD C 0 1 N N N -34.676 -13.330 -15.847 -1.167 -1.182 0.865 CAD DRG 8 KP1 OAF OAF O 0 1 N N N -35.654 -14.826 -17.441 -1.332 1.215 0.609 OAF DRG 9 KP1 H1 H1 H 0 1 N N N -35.473 -17.726 -13.449 0.379 0.982 1.598 H1 DRG 10 KP1 H2 H2 H 0 1 N N N -36.029 -18.982 -14.607 2.119 1.289 1.384 H2 DRG 11 KP1 H3 H3 H 0 1 N N N -34.425 -18.204 -14.827 0.936 2.097 0.328 H3 DRG 12 KP1 H4 H4 H 0 1 N N N -37.546 -16.588 -13.796 2.428 1.113 -1.546 H4 DRG 13 KP1 H5 H5 H 0 1 N N N -38.106 -16.134 -15.441 3.382 0.184 -0.365 H5 DRG 14 KP1 H6 H6 H 0 1 N N N -38.031 -17.864 -14.963 2.553 -0.656 -1.697 H6 DRG 15 KP1 H7 H7 H 0 1 N N N -36.616 -18.140 -16.851 2.103 -1.280 1.187 H7 DRG 16 KP1 H8 H8 H 0 1 N N N -34.235 -15.872 -15.428 -0.009 0.891 -1.630 H8 DRG 17 KP1 H9 H9 H 0 1 N N N -35.363 -15.342 -14.134 0.009 -0.889 -1.631 H9 DRG 18 KP1 H10 H10 H 0 1 N N N -37.083 -13.493 -14.666 -3.383 -0.179 -0.366 H10 DRG 19 KP1 H11 H11 H 0 1 N N N -37.210 -12.892 -16.355 -2.551 0.663 -1.695 H11 DRG 20 KP1 H12 H12 H 0 1 N N N -37.874 -14.504 -15.922 -2.430 -1.107 -1.549 H12 DRG 21 KP1 H13 H13 H 0 1 N N N -34.696 -13.005 -14.796 -0.944 -2.100 0.320 H13 DRG 22 KP1 H14 H14 H 0 1 N N N -33.676 -13.716 -16.092 -0.378 -0.991 1.592 H14 DRG 23 KP1 H15 H15 H 0 1 N N N -34.909 -12.476 -16.500 -2.120 -1.289 1.383 H15 DRG 24 KP1 H16 H16 H 0 1 N N N -36.291 -15.512 -17.602 -2.101 1.277 1.191 H16 DRG 25 # 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 KP1 OAF CAI SING N N 1 KP1 OAE CAH SING N N 2 KP1 CAI CAD SING N N 3 KP1 CAI CAC SING N N 4 KP1 CAI CAG SING N N 5 KP1 CAH CAG SING N N 6 KP1 CAH CAB SING N N 7 KP1 CAH CAA SING N N 8 KP1 CAA H1 SING N N 9 KP1 CAA H2 SING N N 10 KP1 CAA H3 SING N N 11 KP1 CAB H4 SING N N 12 KP1 CAB H5 SING N N 13 KP1 CAB H6 SING N N 14 KP1 OAE H7 SING N N 15 KP1 CAG H8 SING N N 16 KP1 CAG H9 SING N N 17 KP1 CAC H10 SING N N 18 KP1 CAC H11 SING N N 19 KP1 CAC H12 SING N N 20 KP1 CAD H13 SING N N 21 KP1 CAD H14 SING N N 22 KP1 CAD H15 SING N N 23 KP1 OAF H16 SING N N 24 # 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 KP1 SMILES ACDLabs 12.01 "OC(C)(C)CC(O)(C)C" KP1 InChI InChI 1.03 "InChI=1S/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3" KP1 InChIKey InChI 1.03 DBTGFWMBFZBBEF-UHFFFAOYSA-N KP1 SMILES_CANONICAL CACTVS 3.370 "CC(C)(O)CC(C)(C)O" KP1 SMILES CACTVS 3.370 "CC(C)(O)CC(C)(C)O" KP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(CC(C)(C)O)O" KP1 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(CC(C)(C)O)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 KP1 "SYSTEMATIC NAME" ACDLabs 12.01 2,4-dimethylpentane-2,4-diol KP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2,4-dimethylpentane-2,4-diol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KP1 "Create component" 2013-05-22 PDBJ KP1 "Initial release" 2014-04-23 RCSB #