data_BHL # _chem_comp.id BHL _chem_comp.name 6-BROMOHEXAN-1-OL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 Br O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 6-BROMOHEXANOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-01 _chem_comp.pdbx_modified_date 2021-03-01 _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 181.071 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BHL _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 1XVB _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 BHL BR1 BR1 BR 0 0 N N N 80.139 68.202 38.236 0.142 0.000 -3.074 BR1 BHL 1 BHL C1 C1 C 0 1 N N N 79.935 66.478 37.382 -0.842 0.000 -1.373 C1 BHL 2 BHL C2 C2 C 0 1 N N N 78.649 66.595 36.611 0.150 0.000 -0.209 C2 BHL 3 BHL C3 C3 C 0 1 N N N 77.612 65.636 37.144 -0.616 0.000 1.115 C3 BHL 4 BHL C4 C4 C 0 1 N N N 76.232 65.830 36.516 0.376 0.000 2.279 C4 BHL 5 BHL C5 C5 C 0 1 N N N 75.192 64.741 36.875 -0.390 0.000 3.603 C5 BHL 6 BHL C6 C6 C 0 1 N N N 74.791 64.619 38.353 0.602 -0.000 4.767 C6 BHL 7 BHL O7 O7 O 0 1 N N N 75.775 63.936 39.140 -0.114 -0.000 6.004 O7 BHL 8 BHL H11 1H1 H 0 1 N N N 79.968 65.614 38.085 -1.469 -0.889 -1.316 H11 BHL 9 BHL H12 2H1 H 0 1 N N N 80.810 66.168 36.765 -1.469 0.890 -1.316 H12 BHL 10 BHL H21 1H2 H 0 1 N N N 78.811 66.459 35.516 0.776 0.890 -0.265 H21 BHL 11 BHL H22 2H2 H 0 1 N N N 78.271 67.644 36.597 0.776 -0.890 -0.265 H22 BHL 12 BHL H31 1H3 H 0 1 N N N 77.553 65.694 38.256 -1.243 -0.890 1.171 H31 BHL 13 BHL H32 2H3 H 0 1 N N N 77.954 64.581 37.032 -1.243 0.890 1.171 H32 BHL 14 BHL H41 1H4 H 0 1 N N N 76.323 65.926 35.409 1.002 0.889 2.222 H41 BHL 15 BHL H42 2H4 H 0 1 N N N 75.833 66.841 36.767 1.002 -0.890 2.222 H42 BHL 16 BHL H51 1H5 H 0 1 N N N 75.547 63.751 36.503 -1.017 -0.890 3.660 H51 BHL 17 BHL H52 2H5 H 0 1 N N N 74.278 64.880 36.252 -1.017 0.890 3.660 H52 BHL 18 BHL H61 1H6 H 0 1 N N N 73.791 64.137 38.457 1.228 0.889 4.710 H61 BHL 19 BHL H62 2H6 H 0 1 N N N 74.556 65.619 38.787 1.228 -0.890 4.710 H62 BHL 20 BHL HO7 HO7 H 0 1 N N N 75.527 63.861 40.054 0.546 -0.000 6.709 HO7 BHL 21 # # 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 BHL BR1 C1 SING N N 1 BHL C1 C2 SING N N 2 BHL C1 H11 SING N N 3 BHL C1 H12 SING N N 4 BHL C2 C3 SING N N 5 BHL C2 H21 SING N N 6 BHL C2 H22 SING N N 7 BHL C3 C4 SING N N 8 BHL C3 H31 SING N N 9 BHL C3 H32 SING N N 10 BHL C4 C5 SING N N 11 BHL C4 H41 SING N N 12 BHL C4 H42 SING N N 13 BHL C5 C6 SING N N 14 BHL C5 H51 SING N N 15 BHL C5 H52 SING N N 16 BHL C6 O7 SING N N 17 BHL C6 H61 SING N N 18 BHL C6 H62 SING N N 19 BHL O7 HO7 SING N N 20 # # 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 BHL SMILES ACDLabs 10.04 BrCCCCCCO BHL SMILES_CANONICAL CACTVS 3.341 OCCCCCCBr BHL SMILES CACTVS 3.341 OCCCCCCBr BHL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCBr)CCO" BHL SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCBr)CCO" BHL InChI InChI 1.03 "InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2" BHL InChIKey InChI 1.03 FCMCSZXRVWDVAW-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 BHL "SYSTEMATIC NAME" ACDLabs 10.04 6-bromohexan-1-ol BHL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-bromohexan-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 BHL "Create component" 2004-11-01 RCSB BHL "Modify descriptor" 2011-06-04 RCSB BHL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BHL _pdbx_chem_comp_synonyms.name 6-BROMOHEXANOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##