data_DKL # _chem_comp.id DKL _chem_comp.name "heptane-1,1-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 2019-08-07 _chem_comp.pdbx_modified_date 2020-07-17 _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 132.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DKL _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 6KHM _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 DKL C4 C1 C 0 1 N N N -21.125 -51.175 -21.883 2.680 -0.061 -0.348 C4 DKL 1 DKL C5 C2 C 0 1 N N N -19.981 -49.938 -22.020 1.414 0.635 0.156 C5 DKL 2 DKL C6 C3 C 0 1 N N N -18.539 -49.988 -21.719 0.184 -0.164 -0.280 C6 DKL 3 DKL C7 C4 C 0 1 N N N -18.141 -49.559 -20.355 -1.081 0.532 0.224 C7 DKL 4 DKL C8 C5 C 0 1 N N N -16.655 -49.827 -20.465 -2.311 -0.267 -0.212 C8 DKL 5 DKL C9 C6 C 0 1 N N N -16.057 -49.111 -21.652 -3.577 0.430 0.292 C9 DKL 6 DKL C10 C7 C 0 1 N N N -15.996 -49.846 -22.952 -4.806 -0.370 -0.144 C10 DKL 7 DKL O4 O1 O 0 1 N N N -21.010 -51.668 -23.256 3.820 0.744 -0.043 O4 DKL 8 DKL O3 O2 O 0 1 N N N -20.976 -52.112 -20.839 2.810 -1.333 0.291 O3 DKL 9 DKL H1 H1 H 0 1 N N N -20.033 -49.629 -23.074 1.441 0.696 1.244 H1 DKL 10 DKL H2 H2 H 0 1 N N N -20.369 -49.131 -21.382 1.361 1.640 -0.263 H2 DKL 11 DKL H3 H3 H 0 1 N N N -18.203 -51.026 -21.856 0.157 -0.225 -1.368 H3 DKL 12 DKL H4 H4 H 0 1 N N N -18.023 -49.337 -22.440 0.237 -1.169 0.139 H4 DKL 13 DKL H5 H5 H 0 1 N N N -18.359 -48.496 -20.174 -1.054 0.593 1.312 H5 DKL 14 DKL H6 H6 H 0 1 N N N -18.616 -50.169 -19.573 -1.134 1.537 -0.195 H6 DKL 15 DKL H7 H7 H 0 1 N N N -16.493 -50.909 -20.580 -2.338 -0.328 -1.300 H7 DKL 16 DKL H8 H8 H 0 1 N N N -16.159 -49.477 -19.548 -2.258 -1.272 0.207 H8 DKL 17 DKL H9 H9 H 0 1 N N N -15.027 -48.834 -21.383 -3.550 0.490 1.380 H9 DKL 18 DKL H10 H10 H 0 1 N N N -16.650 -48.200 -21.818 -3.630 1.434 -0.127 H10 DKL 19 DKL H11 H11 H 0 1 N N N -15.539 -49.201 -23.717 -5.708 0.126 0.215 H11 DKL 20 DKL H12 H12 H 0 1 N N N -15.391 -50.756 -22.830 -4.834 -0.430 -1.232 H12 DKL 21 DKL H13 H13 H 0 1 N N N -17.014 -50.122 -23.265 -4.754 -1.375 0.275 H13 DKL 22 DKL H14 H14 H 0 1 N N N -21.604 -52.399 -23.381 4.660 0.363 -0.334 H14 DKL 23 DKL H15 H15 H 0 1 N N N -21.071 -51.672 -20.002 2.875 -1.285 1.254 H15 DKL 24 DKL H16 H16 H 0 1 N N N -22.098 -50.672 -21.777 2.612 -0.202 -1.427 H16 DKL 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 DKL O4 C4 SING N N 1 DKL C10 C9 SING N N 2 DKL C5 C4 SING N N 3 DKL C5 C6 SING N N 4 DKL C4 O3 SING N N 5 DKL C6 C7 SING N N 6 DKL C9 C8 SING N N 7 DKL C8 C7 SING N N 8 DKL C5 H1 SING N N 9 DKL C5 H2 SING N N 10 DKL C6 H3 SING N N 11 DKL C6 H4 SING N N 12 DKL C7 H5 SING N N 13 DKL C7 H6 SING N N 14 DKL C8 H7 SING N N 15 DKL C8 H8 SING N N 16 DKL C9 H9 SING N N 17 DKL C9 H10 SING N N 18 DKL C10 H11 SING N N 19 DKL C10 H12 SING N N 20 DKL C10 H13 SING N N 21 DKL O4 H14 SING N N 22 DKL O3 H15 SING N N 23 DKL C4 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 DKL InChI InChI 1.03 "InChI=1S/C7H16O2/c1-2-3-4-5-6-7(8)9/h7-9H,2-6H2,1H3" DKL InChIKey InChI 1.03 MHIBEGOZTWERHF-UHFFFAOYSA-N DKL SMILES_CANONICAL CACTVS 3.385 "CCCCCCC(O)O" DKL SMILES CACTVS 3.385 "CCCCCCC(O)O" DKL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCC(O)O" DKL SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCC(O)O" # _pdbx_chem_comp_identifier.comp_id DKL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "heptane-1,1-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 DKL "Create component" 2019-08-07 PDBJ DKL "Initial release" 2020-07-22 RCSB ##