data_7D2 # _chem_comp.id 7D2 _chem_comp.name "(1~{R},2~{S},3~{S},4~{S},5~{S},6~{S})-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4,5-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-07 _chem_comp.pdbx_modified_date 2016-11-04 _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 190.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7D2 _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 5M16 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7D2 OAJ O1 O 0 1 N N N -11.797 -13.400 16.311 1.137 1.719 0.642 OAJ 7D2 1 7D2 CAL C1 C 0 1 N N S -11.285 -13.794 17.642 0.719 0.838 -0.402 CAL 7D2 2 7D2 CAI C2 C 0 1 N N S -11.126 -12.473 18.450 -0.784 0.938 -0.553 CAI 7D2 3 7D2 OAA O2 O 0 1 N N N -12.390 -11.698 18.415 -1.155 2.318 -0.573 OAA 7D2 4 7D2 CAG C3 C 0 1 N N S -9.970 -11.702 17.909 -1.534 0.250 0.567 CAG 7D2 5 7D2 OAD O3 O 0 1 N N N -9.748 -10.418 18.548 -2.934 0.473 0.390 OAD 7D2 6 7D2 CAM C4 C 0 1 N N S -8.606 -12.501 18.155 -1.279 -1.242 0.615 CAM 7D2 7 7D2 OAE O4 O 0 1 N N N -8.030 -12.335 19.531 -1.987 -1.867 -0.457 OAE 7D2 8 7D2 CAB C5 C 0 1 N N S -8.701 -13.982 17.864 0.199 -1.579 0.493 CAB 7D2 9 7D2 CAH C6 C 0 1 N N N -9.316 -14.898 18.852 0.745 -1.742 -0.934 CAH 7D2 10 7D2 CAC C7 C 0 1 N N R -10.010 -14.596 17.571 1.181 -0.566 -0.072 CAC 7D2 11 7D2 CAF C8 C 0 1 N N N -10.096 -15.766 16.576 2.610 -0.653 0.468 CAF 7D2 12 7D2 OAK O5 O 0 1 N N N -8.906 -16.570 16.546 3.419 0.342 -0.161 OAK 7D2 13 7D2 H1 H1 H 0 1 N N N -12.598 -12.899 16.415 0.922 2.649 0.483 H1 7D2 14 7D2 H2 H2 H 0 1 N N N -12.049 -14.404 18.146 1.188 1.151 -1.335 H2 7D2 15 7D2 H3 H3 H 0 1 N N N -10.908 -12.743 19.494 -1.073 0.483 -1.500 H3 7D2 16 7D2 H4 H4 H 0 1 N N N -12.283 -10.894 18.910 -2.106 2.468 -0.667 H4 7D2 17 7D2 H5 H5 H 0 1 N N N -10.095 -11.566 16.825 -1.227 0.690 1.517 H5 7D2 18 7D2 H6 H6 H 0 1 N N N -10.521 -9.875 18.447 -3.181 1.407 0.349 H6 7D2 19 7D2 H7 H7 H 0 1 N N N -7.877 -12.081 17.447 -1.653 -1.634 1.561 H7 7D2 20 7D2 H8 H8 H 0 1 N N N -7.961 -11.410 19.736 -2.945 -1.735 -0.426 H8 7D2 21 7D2 H9 H9 H 0 1 N N N -7.849 -14.397 17.305 0.584 -2.262 1.250 H9 7D2 22 7D2 H10 H10 H 0 1 N N N -9.711 -14.502 19.799 1.471 -2.536 -1.108 H10 7D2 23 7D2 H11 H11 H 0 1 N N N -8.884 -15.895 19.023 0.064 -1.538 -1.760 H11 7D2 24 7D2 H12 H12 H 0 1 N N N -10.268 -15.357 15.569 2.602 -0.488 1.546 H12 7D2 25 7D2 H13 H13 H 0 1 N N N -10.944 -16.406 16.861 3.019 -1.641 0.256 H13 7D2 26 7D2 H14 H14 H 0 1 N N N -9.015 -17.274 15.917 4.340 0.345 0.134 H14 7D2 27 # 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 7D2 OAJ CAL SING N N 1 7D2 OAK CAF SING N N 2 7D2 CAF CAC SING N N 3 7D2 CAC CAL SING N N 4 7D2 CAC CAB SING N N 5 7D2 CAC CAH SING N N 6 7D2 CAL CAI SING N N 7 7D2 CAB CAM SING N N 8 7D2 CAB CAH SING N N 9 7D2 CAG CAM SING N N 10 7D2 CAG CAI SING N N 11 7D2 CAG OAD SING N N 12 7D2 CAM OAE SING N N 13 7D2 OAA CAI SING N N 14 7D2 OAJ H1 SING N N 15 7D2 CAL H2 SING N N 16 7D2 CAI H3 SING N N 17 7D2 OAA H4 SING N N 18 7D2 CAG H5 SING N N 19 7D2 OAD H6 SING N N 20 7D2 CAM H7 SING N N 21 7D2 OAE H8 SING N N 22 7D2 CAB H9 SING N N 23 7D2 CAH H10 SING N N 24 7D2 CAH H11 SING N N 25 7D2 CAF H12 SING N N 26 7D2 CAF H13 SING N N 27 7D2 OAK H14 SING N N 28 # 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 7D2 InChI InChI 1.03 "InChI=1S/C8H14O5/c9-2-8-1-3(8)4(10)5(11)6(12)7(8)13/h3-7,9-13H,1-2H2/t3-,4+,5+,6-,7-,8+/m1/s1" 7D2 InChIKey InChI 1.03 ULOOKVKTDMQWTG-JMELQFKFSA-N 7D2 SMILES_CANONICAL CACTVS 3.385 "OC[C@@]12C[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O" 7D2 SMILES CACTVS 3.385 "OC[C]12C[CH]1[CH](O)[CH](O)[CH](O)[CH]2O" 7D2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H]2[C@@]1([C@@H]([C@@H]([C@H]([C@H]2O)O)O)O)CO" 7D2 SMILES "OpenEye OEToolkits" 2.0.6 "C1C2C1(C(C(C(C2O)O)O)O)CO" # 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 7D2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S},3~{S},4~{S},5~{S},6~{S})-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4,5-tetrol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7D2 "Create component" 2016-10-07 EBI 7D2 "Initial release" 2016-11-09 RCSB #