data_HNB # _chem_comp.id HNB _chem_comp.name "(2S,5R)-5-pentyltetrahydrofuran-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-07 _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 158.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNB _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 2K8T _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 HNB C1 C1 C 0 1 N N S -1.690 -8.446 14.316 -2.830 0.609 -0.500 C1 HNB 1 HNB C2 C2 C 0 1 N N N -2.095 -7.933 15.690 -3.314 -0.780 -0.040 C2 HNB 2 HNB C3 C3 C 0 1 N N N -2.989 -6.758 15.345 -2.009 -1.586 0.172 C3 HNB 3 HNB C4 C4 C 0 1 N N R -3.670 -7.325 14.079 -0.957 -0.461 0.344 C4 HNB 4 HNB C5 C5 C 0 1 N N N -4.418 -6.316 13.187 0.438 -0.967 -0.027 C5 HNB 5 HNB C6 C6 C 0 1 N N N -5.219 -6.953 12.039 1.471 0.122 0.270 C6 HNB 6 HNB C7 C7 C 0 1 N N N -6.602 -7.505 12.433 2.867 -0.385 -0.101 C7 HNB 7 HNB C8 C8 C 0 1 N N N -7.635 -6.400 12.709 3.900 0.704 0.196 C8 HNB 8 HNB C9 C9 C 0 1 N N N -9.016 -7.003 12.971 5.295 0.198 -0.175 C9 HNB 9 HNB O4 O4 O 0 1 N N N -2.639 -8.005 13.371 -1.396 0.555 -0.584 O4 HNB 10 HNB O1 O1 O 0 1 N N N -1.871 -9.827 14.210 -3.224 1.601 0.450 O1 HNB 11 HNB H3 H3 H 0 1 N N N -3.704 -6.512 16.144 -2.073 -2.199 1.071 H3 HNB 12 HNB H4 H4 H 0 1 N N N -4.493 -7.985 14.391 -0.967 -0.078 1.365 H4 HNB 13 HNB H1 H1 H 0 1 N N N -0.652 -8.117 14.164 -3.250 0.842 -1.478 H1 HNB 14 HNB HO1 HO1 H 0 1 N N N -1.912 -10.072 13.293 -2.949 2.498 0.219 HO1 HNB 15 HNB H12 H12 H 0 1 N N N -1.239 -7.660 16.325 -3.871 -0.700 0.894 H12 HNB 16 HNB H22 H22 H 0 1 N N N -2.628 -8.698 16.274 -3.928 -1.244 -0.811 H22 HNB 17 HNB H15 H15 H 0 1 N N N -3.653 -5.677 12.722 0.669 -1.857 0.559 H15 HNB 18 HNB H25 H25 H 0 1 N N N -5.124 -5.762 13.823 0.465 -1.214 -1.088 H25 HNB 19 HNB H16 H16 H 0 1 N N N -4.630 -7.815 11.692 1.240 1.011 -0.316 H16 HNB 20 HNB H26 H26 H 0 1 N N N -5.375 -6.179 11.273 1.444 0.369 1.331 H26 HNB 21 HNB H17 H17 H 0 1 N N N -6.476 -8.079 13.363 3.098 -1.274 0.485 H17 HNB 22 HNB H27 H27 H 0 1 N N N -6.974 -8.127 11.605 2.894 -0.632 -1.162 H27 HNB 23 HNB H18 H18 H 0 1 N N N -7.320 -5.827 13.593 3.669 1.594 -0.390 H18 HNB 24 HNB H28 H28 H 0 1 N N N -7.696 -5.745 11.828 3.873 0.951 1.257 H28 HNB 25 HNB H19 H19 H 0 1 N N N -9.791 -6.322 12.590 6.031 0.974 0.037 H19 HNB 26 HNB H29 H29 H 0 1 N N N -9.095 -7.973 12.458 5.527 -0.692 0.411 H29 HNB 27 HNB H39 H39 H 0 1 N N N -9.154 -7.148 14.053 5.322 -0.049 -1.236 H39 HNB 28 HNB H3A H3A H 0 1 N N N -2.467 -5.800 15.204 -1.785 -2.199 -0.700 H3A HNB 29 # 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 HNB O4 C1 SING N N 1 HNB H1 C1 SING N N 2 HNB O1 C1 SING N N 3 HNB C1 C2 SING N N 4 HNB C3 C2 SING N N 5 HNB C2 H22 SING N N 6 HNB C2 H12 SING N N 7 HNB C4 C3 SING N N 8 HNB C3 H3 SING N N 9 HNB C3 H3A SING N N 10 HNB C5 C4 SING N N 11 HNB O4 C4 SING N N 12 HNB C4 H4 SING N N 13 HNB C6 C5 SING N N 14 HNB H25 C5 SING N N 15 HNB C5 H15 SING N N 16 HNB H26 C6 SING N N 17 HNB H16 C6 SING N N 18 HNB C6 C7 SING N N 19 HNB H27 C7 SING N N 20 HNB C7 C8 SING N N 21 HNB C7 H17 SING N N 22 HNB H18 C8 SING N N 23 HNB C8 C9 SING N N 24 HNB C8 H28 SING N N 25 HNB H39 C9 SING N N 26 HNB C9 H19 SING N N 27 HNB C9 H29 SING N N 28 HNB HO1 O1 SING N N 29 # 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 HNB SMILES ACDLabs 10.04 "OC1OC(CCCCC)CC1" HNB SMILES_CANONICAL CACTVS 3.341 "CCCCC[C@@H]1CC[C@@H](O)O1" HNB SMILES CACTVS 3.341 "CCCCC[CH]1CC[CH](O)O1" HNB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC[C@@H]1CC[C@H](O1)O" HNB SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC1CCC(O1)O" HNB InChI InChI 1.03 "InChI=1S/C9H18O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8-10H,2-7H2,1H3/t8-,9+/m1/s1" HNB InChIKey InChI 1.03 FAPYUVKMJWJMEH-BDAKNGLRSA-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 HNB "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,5R)-5-pentyltetrahydrofuran-2-ol" HNB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,5R)-5-pentyloxolan-2-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 HNB "Create component" 2008-10-07 RCSB HNB "Modify descriptor" 2011-06-04 RCSB #