data_HB0 # _chem_comp.id HB0 _chem_comp.name "trans-4-(hydroxymethyl)cyclohexanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-24 _chem_comp.pdbx_modified_date 2014-01-24 _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 130.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HB0 _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 4LJ3 _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 HB0 CAA CAA C 0 1 N N N 13.454 -0.465 33.408 -1.866 0.075 0.308 CAA HB0 1 HB0 CAB CAB C 0 1 N N N 12.640 -1.239 34.408 -1.312 -1.223 -0.284 CAB HB0 2 HB0 CAC CAC C 0 1 N N N 12.870 -0.591 35.723 0.123 -1.434 0.202 CAC HB0 3 HB0 CAD CAD C 0 1 N N N 14.228 -0.849 36.173 0.992 -0.258 -0.247 CAD HB0 4 HB0 CAE CAE C 0 1 N N N 15.220 -0.234 35.164 0.438 1.040 0.345 CAE HB0 5 HB0 CAF CAF C 0 1 N N N 14.894 -0.673 33.714 -0.997 1.251 -0.141 CAF HB0 6 HB0 CAG CAG C 0 1 N N N 14.311 -0.362 37.634 2.427 -0.469 0.239 CAG HB0 7 HB0 OAH OAH O 0 1 N N N 15.635 -0.147 38.038 3.262 0.569 -0.278 OAH HB0 8 HB0 OAI OAI O 0 1 N N N 13.140 -1.029 32.173 -3.206 0.272 -0.146 OAI HB0 9 HB0 HAA HAA H 0 1 N N N 13.199 0.604 33.451 -1.856 0.011 1.396 HAA HB0 10 HB0 HAB HAB H 0 1 N N N 11.573 -1.197 34.144 -1.931 -2.061 0.036 HAB HB0 11 HB0 HABA HABA H 0 0 N N N 12.970 -2.288 34.437 -1.322 -1.159 -1.372 HABA HB0 12 HB0 HAC HAC H 0 1 N N N 12.718 0.494 35.626 0.132 -1.498 1.290 HAC HB0 13 HB0 HACA HACA H 0 0 N N N 12.159 -0.996 36.458 0.517 -2.359 -0.220 HACA HB0 14 HB0 HAD HAD H 0 1 N N N 14.394 -1.936 36.178 0.982 -0.194 -1.335 HAD HB0 15 HB0 HAE HAE H 0 1 N N N 15.162 0.863 35.228 0.448 0.976 1.433 HAE HB0 16 HB0 HAEA HAEA H 0 0 N N N 16.239 -0.563 35.417 1.057 1.878 0.025 HAEA HB0 17 HB0 HAF HAF H 0 1 N N N 15.137 -1.740 33.597 -1.006 1.315 -1.229 HAF HB0 18 HB0 HAFA HAFA H 0 0 N N N 15.500 -0.080 33.013 -1.391 2.176 0.281 HAFA HB0 19 HB0 HAG HAG H 0 1 N N N 13.753 0.581 37.727 2.449 -0.444 1.328 HAG HB0 20 HB0 HAGA HAGA H 0 0 N N N 13.858 -1.121 38.288 2.790 -1.435 -0.110 HAGA HB0 21 HB0 HOAH HOAH H 0 0 N N N 15.647 0.151 38.940 4.189 0.498 -0.010 HOAH HB0 22 HB0 HOAI HOAI H 0 0 N N N 13.624 -0.583 31.488 -3.621 1.078 0.191 HOAI HB0 23 # 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 HB0 CAA CAB SING N N 1 HB0 CAA CAF SING N N 2 HB0 CAA OAI SING N N 3 HB0 CAB CAC SING N N 4 HB0 CAC CAD SING N N 5 HB0 CAD CAE SING N N 6 HB0 CAD CAG SING N N 7 HB0 CAE CAF SING N N 8 HB0 CAG OAH SING N N 9 HB0 CAA HAA SING N N 10 HB0 CAB HAB SING N N 11 HB0 CAB HABA SING N N 12 HB0 CAC HAC SING N N 13 HB0 CAC HACA SING N N 14 HB0 CAD HAD SING N N 15 HB0 CAE HAE SING N N 16 HB0 CAE HAEA SING N N 17 HB0 CAF HAF SING N N 18 HB0 CAF HAFA SING N N 19 HB0 CAG HAG SING N N 20 HB0 CAG HAGA SING N N 21 HB0 OAH HOAH SING N N 22 HB0 OAI HOAI SING N N 23 # 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 HB0 SMILES ACDLabs 12.01 "OCC1CCC(O)CC1" HB0 InChI InChI 1.03 "InChI=1S/C7H14O2/c8-5-6-1-3-7(9)4-2-6/h6-9H,1-5H2/t6-,7-" HB0 InChIKey InChI 1.03 VGRZISGVNOKTQU-LJGSYFOKSA-N HB0 SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1CC[C@H](O)CC1" HB0 SMILES CACTVS 3.370 "OC[CH]1CC[CH](O)CC1" HB0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CC(CCC1CO)O" HB0 SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(CCC1CO)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 HB0 "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-(hydroxymethyl)cyclohexanol" HB0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(hydroxymethyl)cyclohexan-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 HB0 "Create component" 2013-07-24 RCSB HB0 "Initial release" 2014-01-29 RCSB #