data_HND # _chem_comp.id HND _chem_comp.name "(4S)-nonane-1,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-30 _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 160.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HND _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 2KAR _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 HND C1 C1 C 0 1 N N N 3.171 -3.838 15.436 -4.229 -0.666 0.188 C1 HND 1 HND C2 C2 C 0 1 N N N 4.382 -4.778 15.315 -3.002 0.124 -0.274 C2 HND 2 HND C3 C3 C 0 1 N N N 5.017 -5.021 16.698 -1.736 -0.527 0.285 C3 HND 3 HND C4 C4 C 0 1 N N S 6.361 -5.800 16.600 -0.510 0.263 -0.176 C4 HND 4 HND C5 C5 C 0 1 N N N 6.140 -7.291 16.242 0.762 -0.458 0.278 C5 HND 5 HND C6 C6 C 0 1 N N N 7.405 -8.035 15.759 1.986 0.263 -0.289 C6 HND 6 HND C7 C7 C 0 1 N N N 7.966 -7.495 14.422 3.257 -0.457 0.165 C7 HND 7 HND C8 C8 C 0 1 N N N 9.308 -6.762 14.616 4.482 0.264 -0.402 C8 HND 8 HND C9 C9 C 0 1 N N N 9.813 -6.176 13.291 5.753 -0.456 0.052 C9 HND 9 HND O10 O10 O 0 1 N N N 7.081 -5.718 17.854 -0.544 1.573 0.394 O10 HND 10 HND O11 O11 O 0 1 N N N 2.138 -4.488 16.179 -5.411 -0.057 -0.335 O11 HND 11 HND H2 H2 H 0 1 N N N 4.051 -5.740 14.896 -2.960 0.126 -1.363 H2 HND 12 HND H3 H3 H 0 1 N N N 5.211 -4.047 17.171 -1.779 -0.528 1.374 H3 HND 13 HND H4 H4 H 0 1 N N N 6.948 -5.333 15.796 -0.515 0.340 -1.264 H4 HND 14 HND H5 H5 H 0 1 N N N 5.427 -7.309 15.405 0.811 -0.456 1.367 H5 HND 15 HND H5A H5A H 0 1 N N N 5.775 -7.802 17.145 0.745 -1.486 -0.084 H5A HND 16 HND HO10 HO10 H 0 0 N N N 8.015 -5.700 17.683 -0.542 1.581 1.361 HO10 HND 17 HND H6 H6 H 0 1 N N N 8.184 -7.922 16.528 1.937 0.262 -1.378 H6 HND 18 HND H6A H6A H 0 1 N N N 7.122 -9.085 15.593 2.002 1.291 0.073 H6A HND 19 HND H7 H7 H 0 1 N N N 8.123 -8.342 13.738 3.307 -0.456 1.254 H7 HND 20 HND H7A H7A H 0 1 N N N 7.240 -6.777 14.011 3.241 -1.485 -0.197 H7A HND 21 HND H8 H8 H 0 1 N N N 9.167 -5.944 15.338 4.433 0.263 -1.491 H8 HND 22 HND H8A H8A H 0 1 N N N 10.051 -7.484 14.986 4.498 1.292 -0.040 H8A HND 23 HND H9 H9 H 0 1 N N N 9.934 -5.087 13.393 5.802 -0.455 1.141 H9 HND 24 HND H9A H9A H 0 1 N N N 10.782 -6.630 13.035 5.737 -1.485 -0.309 H9A HND 25 HND H9B H9B H 0 1 N N N 9.085 -6.391 12.495 6.626 0.057 -0.351 H9B HND 26 HND H1 H1 H 0 1 N N N 3.472 -2.916 15.955 -4.157 -1.691 -0.175 H1 HND 27 HND HO11 HO11 H 0 0 N N N 2.432 -4.632 17.071 -6.230 -0.507 -0.082 HO11 HND 28 HND H2A H2A H 0 1 N N N 5.130 -4.312 14.656 -3.074 1.150 0.088 H2A HND 29 HND H1A H1A H 0 1 N Y N 2.799 -3.587 14.432 -4.271 -0.667 1.277 H1A HND 30 HND H3A H3A H 0 1 N Y N 4.316 -5.627 17.291 -1.665 -1.553 -0.077 H3A HND 31 # 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 HND H1 C1 SING N N 1 HND C2 C1 SING N N 2 HND C1 O11 SING N N 3 HND C1 H1A SING N N 4 HND H2 C2 SING N N 5 HND H2A C2 SING N N 6 HND C2 C3 SING N N 7 HND C4 C3 SING N N 8 HND C3 H3 SING N N 9 HND C3 H3A SING N N 10 HND H4 C4 SING N N 11 HND C5 C4 SING N N 12 HND C4 O10 SING N N 13 HND H5A C5 SING N N 14 HND C6 C5 SING N N 15 HND C5 H5 SING N N 16 HND C7 C6 SING N N 17 HND H6 C6 SING N N 18 HND C6 H6A SING N N 19 HND H7 C7 SING N N 20 HND H7A C7 SING N N 21 HND C7 C8 SING N N 22 HND C9 C8 SING N N 23 HND C8 H8 SING N N 24 HND C8 H8A SING N N 25 HND H9 C9 SING N N 26 HND H9A C9 SING N N 27 HND C9 H9B SING N N 28 HND HO10 O10 SING N N 29 HND HO11 O11 SING N N 30 # 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 HND SMILES ACDLabs 10.04 "OCCCC(O)CCCCC" HND SMILES_CANONICAL CACTVS 3.341 "CCCCC[C@H](O)CCCO" HND SMILES CACTVS 3.341 "CCCCC[CH](O)CCCO" HND SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC[C@@H](CCCO)O" HND SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(CCCO)O" HND InChI InChI 1.03 "InChI=1S/C9H20O2/c1-2-3-4-6-9(11)7-5-8-10/h9-11H,2-8H2,1H3/t9-/m0/s1" HND InChIKey InChI 1.03 BBKPDHOKNRMWQN-VIFPVBQESA-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 HND "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-nonane-1,4-diol" HND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-nonane-1,4-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 HND "Create component" 2009-04-30 RCSB HND "Modify descriptor" 2011-06-04 RCSB #