data_DE1 # _chem_comp.id DE1 _chem_comp.name DECAN-1-OL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H22 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 158.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DE1 _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 1ZNL _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 DE1 CAA CAA C 0 1 N N N 44.869 28.555 41.107 6.316 -0.382 0.000 CAA DE1 1 DE1 CAC CAC C 0 1 N N N 46.285 28.497 41.682 5.063 0.497 0.000 CAC DE1 2 DE1 CAE CAE C 0 1 N N N 46.564 27.125 42.299 3.817 -0.391 0.000 CAE DE1 3 DE1 CAG CAG C 0 1 N N N 47.855 26.521 41.744 2.565 0.487 0.000 CAG DE1 4 DE1 CAI CAI C 0 1 N N N 47.596 25.731 40.459 1.319 -0.401 0.000 CAI DE1 5 DE1 CAK CAK C 0 1 N N N 48.133 24.302 40.563 0.066 0.478 0.000 CAK DE1 6 DE1 CAJ CAJ C 0 1 N N N 49.646 24.239 40.340 -1.180 -0.410 0.000 CAJ DE1 7 DE1 CAH CAH C 0 1 N N N 50.207 22.910 40.849 -2.432 0.469 0.000 CAH DE1 8 DE1 CAF CAF C 0 1 N N N 51.658 23.052 41.313 -3.678 -0.419 0.000 CAF DE1 9 DE1 CAD CAD C 0 1 N N N 52.339 21.688 41.460 -4.930 0.460 0.000 CAD DE1 10 DE1 OAB OAB O 0 1 N N N 51.891 21.043 42.656 -6.094 -0.370 0.000 OAB DE1 11 DE1 HAA1 1HAA H 0 0 N N N 44.102 28.282 41.869 7.204 0.251 0.000 HAA1 DE1 12 DE1 HAA2 2HAA H 0 0 N N N 44.666 29.555 40.657 6.318 -1.011 0.890 HAA2 DE1 13 DE1 HAA3 3HAA H 0 0 N N N 44.685 27.730 40.380 6.318 -1.011 -0.890 HAA3 DE1 14 DE1 HAC1 1HAC H 0 0 N N N 46.469 29.322 42.409 5.061 1.126 0.890 HAC1 DE1 15 DE1 HAC2 2HAC H 0 0 N N N 47.052 28.771 40.920 5.061 1.126 -0.890 HAC2 DE1 16 DE1 HAE1 1HAE H 0 0 N N N 45.699 26.434 42.169 3.820 -1.021 -0.890 HAE1 DE1 17 DE1 HAE2 2HAE H 0 0 N N N 46.579 27.172 43.413 3.820 -1.021 0.890 HAE2 DE1 18 DE1 HAG1 1HAG H 0 0 N N N 48.376 25.898 42.508 2.563 1.117 0.890 HAG1 DE1 19 DE1 HAG2 2HAG H 0 0 N N N 48.638 27.300 41.594 2.563 1.117 -0.890 HAG2 DE1 20 DE1 HAI1 1HAI H 0 0 N N N 48.007 26.258 39.566 1.321 -1.030 -0.890 HAI1 DE1 21 DE1 HAI2 2HAI H 0 0 N N N 46.516 25.742 40.184 1.321 -1.030 0.890 HAI2 DE1 22 DE1 HAK1 1HAK H 0 0 N N N 47.593 23.616 39.870 0.064 1.107 0.890 HAK1 DE1 23 DE1 HAK2 2HAK H 0 0 N N N 47.848 23.832 41.533 0.064 1.107 -0.890 HAK2 DE1 24 DE1 HAJ1 1HAJ H 0 0 N N N 50.169 25.112 40.796 -1.177 -1.039 -0.890 HAJ1 DE1 25 DE1 HAJ2 2HAJ H 0 0 N N N 49.916 24.422 39.274 -1.177 -1.039 0.890 HAJ2 DE1 26 DE1 HAH1 1HAH H 0 0 N N N 50.100 22.104 40.086 -2.434 1.098 0.890 HAH1 DE1 27 DE1 HAH2 2HAH H 0 0 N N N 49.564 22.477 41.650 -2.434 1.098 -0.890 HAH2 DE1 28 DE1 HAF1 1HAF H 0 0 N N N 51.728 23.646 42.254 -3.676 -1.048 -0.890 HAF1 DE1 29 DE1 HAF2 2HAF H 0 0 N N N 52.237 23.726 40.639 -3.676 -1.048 0.890 HAF2 DE1 30 DE1 HAD1 1HAD H 0 0 N N N 53.450 21.770 41.421 -4.933 1.089 0.890 HAD1 DE1 31 DE1 HAD2 2HAD H 0 0 N N N 52.190 21.048 40.559 -4.933 1.089 -0.890 HAD2 DE1 32 DE1 HAB HAB H 0 1 N N N 52.313 20.197 42.747 -6.859 0.222 0.000 HAB DE1 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 DE1 CAA CAC SING N N 1 DE1 CAA HAA1 SING N N 2 DE1 CAA HAA2 SING N N 3 DE1 CAA HAA3 SING N N 4 DE1 CAC CAE SING N N 5 DE1 CAC HAC1 SING N N 6 DE1 CAC HAC2 SING N N 7 DE1 CAE CAG SING N N 8 DE1 CAE HAE1 SING N N 9 DE1 CAE HAE2 SING N N 10 DE1 CAG CAI SING N N 11 DE1 CAG HAG1 SING N N 12 DE1 CAG HAG2 SING N N 13 DE1 CAI CAK SING N N 14 DE1 CAI HAI1 SING N N 15 DE1 CAI HAI2 SING N N 16 DE1 CAK CAJ SING N N 17 DE1 CAK HAK1 SING N N 18 DE1 CAK HAK2 SING N N 19 DE1 CAJ CAH SING N N 20 DE1 CAJ HAJ1 SING N N 21 DE1 CAJ HAJ2 SING N N 22 DE1 CAH CAF SING N N 23 DE1 CAH HAH1 SING N N 24 DE1 CAH HAH2 SING N N 25 DE1 CAF CAD SING N N 26 DE1 CAF HAF1 SING N N 27 DE1 CAF HAF2 SING N N 28 DE1 CAD OAB SING N N 29 DE1 CAD HAD1 SING N N 30 DE1 CAD HAD2 SING N N 31 DE1 OAB HAB SING N N 32 # 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 DE1 SMILES ACDLabs 10.04 OCCCCCCCCCC DE1 SMILES_CANONICAL CACTVS 3.341 CCCCCCCCCCO DE1 SMILES CACTVS 3.341 CCCCCCCCCCO DE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCO DE1 SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCO DE1 InChI InChI 1.03 InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 DE1 InChIKey InChI 1.03 MWKFXSUHUHTGQN-UHFFFAOYSA-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 DE1 "SYSTEMATIC NAME" ACDLabs 10.04 decan-1-ol DE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 decan-1-ol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DE1 "Create component" 2005-05-17 RCSB DE1 "Modify descriptor" 2011-06-04 RCSB #