data_BA6 # _chem_comp.id BA6 _chem_comp.name "(2S)-heptane-1,2,7-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-31 _chem_comp.pdbx_modified_date 2019-10-25 _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 148.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BA6 _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 6JAH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BA6 O2 O1 O 0 1 N N N -14.341 -54.990 -9.271 5.182 -0.298 0.226 O2 BA6 1 BA6 C6 C1 C 0 1 N N N -15.585 -54.768 -8.475 4.039 0.425 -0.236 C6 BA6 2 BA6 C4 C2 C 0 1 N N N -15.347 -54.771 -6.945 2.765 -0.269 0.250 C4 BA6 3 BA6 C2 C3 C 0 1 N N N -16.259 -55.436 -5.904 1.542 0.504 -0.245 C2 BA6 4 BA6 C C4 C 0 1 N N N -15.479 -55.473 -4.582 0.268 -0.190 0.242 C BA6 5 BA6 C1 C5 C 0 1 N N N -16.199 -55.309 -3.235 -0.955 0.584 -0.254 C1 BA6 6 BA6 C3 C6 C 0 1 N N S -15.238 -55.987 -2.213 -2.229 -0.110 0.233 C3 BA6 7 BA6 O O2 O 0 1 N N N -15.789 -57.174 -1.633 -2.328 -1.401 -0.371 O BA6 8 BA6 C5 C7 C 0 1 N N N -14.645 -55.052 -1.192 -3.448 0.729 -0.155 C5 BA6 9 BA6 O1 O3 O 0 1 N N N -13.839 -55.747 -0.261 -4.627 0.142 0.399 O1 BA6 10 BA6 H1 H1 H 0 1 N N N -14.551 -54.977 -10.197 6.027 0.087 -0.046 H1 BA6 11 BA6 H2 H2 H 0 1 N N N -16.011 -53.795 -8.759 4.070 1.442 0.154 H2 BA6 12 BA6 H3 H3 H 0 1 N N N -16.301 -55.567 -8.718 4.044 0.453 -1.326 H3 BA6 13 BA6 H4 H4 H 0 1 N N N -14.359 -55.234 -6.805 2.734 -1.286 -0.140 H4 BA6 14 BA6 H5 H5 H 0 1 N N N -15.299 -53.711 -6.656 2.761 -0.298 1.340 H5 BA6 15 BA6 H6 H6 H 0 1 N N N -17.182 -54.851 -5.782 1.573 1.522 0.145 H6 BA6 16 BA6 H7 H7 H 0 1 N N N -16.512 -56.458 -6.222 1.546 0.533 -1.335 H7 BA6 17 BA6 H8 H8 H 0 1 N N N -14.968 -56.446 -4.547 0.237 -1.207 -0.148 H8 BA6 18 BA6 H9 H9 H 0 1 N N N -14.731 -54.668 -4.637 0.264 -0.218 1.331 H9 BA6 19 BA6 H10 H10 H 0 1 N N N -16.340 -54.245 -2.993 -0.924 1.601 0.137 H10 BA6 20 BA6 H11 H11 H 0 1 N N N -17.176 -55.815 -3.249 -0.951 0.612 -1.343 H11 BA6 21 BA6 H12 H12 H 0 1 N N N -14.384 -56.321 -2.821 -2.192 -0.218 1.317 H12 BA6 22 BA6 H13 H13 H 0 1 N N N -15.166 -57.546 -1.020 -2.365 -1.382 -1.337 H13 BA6 23 BA6 H14 H14 H 0 1 N N N -14.028 -54.302 -1.709 -3.329 1.742 0.231 H14 BA6 24 BA6 H15 H15 H 0 1 N N N -15.460 -54.548 -0.653 -3.535 0.763 -1.241 H15 BA6 25 BA6 H16 H16 H 0 1 N N N -13.480 -55.133 0.368 -5.440 0.623 0.193 H16 BA6 26 # # 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 BA6 O2 C6 SING N N 1 BA6 C6 C4 SING N N 2 BA6 C4 C2 SING N N 3 BA6 C2 C SING N N 4 BA6 C C1 SING N N 5 BA6 C1 C3 SING N N 6 BA6 C3 O SING N N 7 BA6 C3 C5 SING N N 8 BA6 C5 O1 SING N N 9 BA6 O2 H1 SING N N 10 BA6 C6 H2 SING N N 11 BA6 C6 H3 SING N N 12 BA6 C4 H4 SING N N 13 BA6 C4 H5 SING N N 14 BA6 C2 H6 SING N N 15 BA6 C2 H7 SING N N 16 BA6 C H8 SING N N 17 BA6 C H9 SING N N 18 BA6 C1 H10 SING N N 19 BA6 C1 H11 SING N N 20 BA6 C3 H12 SING N N 21 BA6 O H13 SING N N 22 BA6 C5 H14 SING N N 23 BA6 C5 H15 SING N N 24 BA6 O1 H16 SING N N 25 # # 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 BA6 SMILES ACDLabs 12.01 "OCCCCCC(O)CO" BA6 InChI InChI 1.03 "InChI=1S/C7H16O3/c8-5-3-1-2-4-7(10)6-9/h7-10H,1-6H2/t7-/m0/s1" BA6 InChIKey InChI 1.03 CTRCJSPDRXFNNN-ZETCQYMHSA-N BA6 SMILES_CANONICAL CACTVS 3.385 "OCCCCC[C@H](O)CO" BA6 SMILES CACTVS 3.385 "OCCCCC[CH](O)CO" BA6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CC[C@@H](CO)O)CCO" BA6 SMILES "OpenEye OEToolkits" 2.0.6 "C(CCC(CO)O)CCO" # # 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 BA6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-heptane-1,2,7-triol" BA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-heptane-1,2,7-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BA6 "Create component" 2019-01-31 PDBJ BA6 "Initial release" 2019-10-30 RCSB ##