data_G62 # _chem_comp.id G62 _chem_comp.name "3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-29 _chem_comp.pdbx_modified_date 2019-09-06 _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 267.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G62 _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 6HI2 _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 G62 C10 C1 C 0 1 Y N N -8.854 -32.169 22.716 0.039 2.975 -0.036 C10 G62 1 G62 C15 C2 C 0 1 N N N -7.088 -28.121 24.677 -3.082 -0.089 -1.670 C15 G62 2 G62 C17 C3 C 0 1 N N N -6.581 -28.429 27.184 -3.711 -2.086 -0.130 C17 G62 3 G62 C20 C4 C 0 1 N N N -5.854 -30.413 25.115 -3.647 0.768 0.754 C20 G62 4 G62 C11 C5 C 0 1 Y N N -7.868 -31.504 23.428 -1.202 2.361 -0.128 C11 G62 5 G62 C16 C6 C 0 1 N N S -7.524 -28.598 26.025 -2.620 -1.163 -0.674 C16 G62 6 G62 N13 N1 N 0 1 Y N N -9.486 -29.903 24.192 -0.181 0.245 -0.132 N13 G62 7 G62 C09 C7 C 0 1 Y N N -10.142 -31.662 22.693 1.170 2.178 0.001 C09 G62 8 G62 C06 C8 C 0 1 Y N N -11.780 -29.928 23.495 2.226 -0.075 -0.017 C06 G62 9 G62 O18 O1 O 0 1 N N N -5.244 -28.696 26.754 -4.306 -1.505 1.031 O18 G62 10 G62 C12 C9 C 0 1 Y N N -8.236 -30.412 24.203 -1.273 0.981 -0.174 C12 G62 11 G62 C04 C10 C 0 1 Y N N -13.907 -29.459 22.441 3.219 -2.258 -0.153 C04 G62 12 G62 C19 C11 C 0 1 N N N -5.113 -30.071 26.405 -4.806 -0.230 0.810 C19 G62 13 G62 C03 C12 C 0 1 Y N N -14.222 -28.566 23.452 4.470 -1.702 0.043 C03 G62 14 G62 C05 C13 C 0 1 Y N N -12.690 -30.124 22.454 2.099 -1.453 -0.183 C05 G62 15 G62 O01 O2 O 0 1 N N N -13.602 -27.530 25.530 5.837 0.211 0.401 O01 G62 16 G62 C14 C14 C 0 1 N N R -7.171 -29.610 24.945 -2.619 0.310 -0.274 C14 G62 17 G62 C02 C15 C 0 1 Y N N -13.319 -28.360 24.494 4.605 -0.331 0.209 C02 G62 18 G62 C07 C16 C 0 1 Y N N -12.109 -29.034 24.517 3.486 0.485 0.180 C07 G62 19 G62 C08 C17 C 0 1 Y N N -10.427 -30.533 23.456 1.024 0.793 -0.056 C08 G62 20 G62 H1 H1 H 0 1 N N N -8.619 -33.078 22.182 0.121 4.051 0.002 H1 G62 21 G62 H2 H2 H 0 1 N N N -6.106 -27.640 24.557 -2.420 0.141 -2.505 H2 G62 22 G62 H3 H3 H 0 1 N N N -7.815 -27.644 24.003 -4.149 -0.026 -1.884 H3 G62 23 G62 H4 H4 H 0 1 N N N -6.646 -27.398 27.562 -4.475 -2.233 -0.893 H4 G62 24 G62 H5 H5 H 0 1 N N N -6.855 -29.131 27.985 -3.272 -3.049 0.133 H5 G62 25 G62 H6 H6 H 0 1 N N N -6.096 -31.486 25.123 -4.026 1.748 0.466 H6 G62 26 G62 H7 H7 H 0 1 N N N -5.195 -30.192 24.262 -3.179 0.835 1.737 H7 G62 27 G62 H8 H8 H 0 1 N N N -6.839 -31.827 23.381 -2.103 2.955 -0.162 H8 G62 28 G62 H9 H9 H 0 1 N N N -8.595 -28.497 26.254 -1.653 -1.633 -0.854 H9 G62 29 G62 H10 H10 H 0 1 N N N -10.909 -32.132 22.096 2.151 2.623 0.072 H10 G62 30 G62 H11 H11 H 0 1 N N N -14.610 -29.638 21.641 3.119 -3.326 -0.282 H11 G62 31 G62 H12 H12 H 0 1 N N N -5.522 -30.684 27.222 -5.480 0.038 1.624 H12 G62 32 G62 H13 H13 H 0 1 N N N -4.046 -30.302 26.272 -5.347 -0.216 -0.137 H13 G62 33 G62 H14 H14 H 0 1 N N N -15.161 -28.033 23.433 5.343 -2.337 0.066 H14 G62 34 G62 H15 H15 H 0 1 N N N -12.443 -30.801 21.650 1.123 -1.891 -0.336 H15 G62 35 G62 H16 H16 H 0 1 N N N -12.871 -27.519 26.136 6.286 0.465 -0.417 H16 G62 36 G62 H17 H17 H 0 1 N N N -11.417 -28.868 25.329 3.590 1.552 0.309 H17 G62 37 # # 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 G62 C04 C05 DOUB Y N 1 G62 C04 C03 SING Y N 2 G62 C05 C06 SING Y N 3 G62 C09 C10 DOUB Y N 4 G62 C09 C08 SING Y N 5 G62 C10 C11 SING Y N 6 G62 C11 C12 DOUB Y N 7 G62 C03 C02 DOUB Y N 8 G62 C08 C06 SING N N 9 G62 C08 N13 DOUB Y N 10 G62 C06 C07 DOUB Y N 11 G62 N13 C12 SING Y N 12 G62 C12 C14 SING N N 13 G62 C02 C07 SING Y N 14 G62 C02 O01 SING N N 15 G62 C15 C14 SING N N 16 G62 C15 C16 SING N N 17 G62 C14 C20 SING N N 18 G62 C14 C16 SING N N 19 G62 C20 C19 SING N N 20 G62 C16 C17 SING N N 21 G62 C19 O18 SING N N 22 G62 O18 C17 SING N N 23 G62 C10 H1 SING N N 24 G62 C15 H2 SING N N 25 G62 C15 H3 SING N N 26 G62 C17 H4 SING N N 27 G62 C17 H5 SING N N 28 G62 C20 H6 SING N N 29 G62 C20 H7 SING N N 30 G62 C11 H8 SING N N 31 G62 C16 H9 SING N N 32 G62 C09 H10 SING N N 33 G62 C04 H11 SING N N 34 G62 C19 H12 SING N N 35 G62 C19 H13 SING N N 36 G62 C03 H14 SING N N 37 G62 C05 H15 SING N N 38 G62 O01 H16 SING N N 39 G62 C07 H17 SING N N 40 # # 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 G62 InChI InChI 1.03 "InChI=1S/C17H17NO2/c19-14-4-1-3-12(9-14)15-5-2-6-16(18-15)17-7-8-20-11-13(17)10-17/h1-6,9,13,19H,7-8,10-11H2/t13-,17+/m1/s1" G62 InChIKey InChI 1.03 LKFXAVVNPRARMY-DYVFJYSZSA-N G62 SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(c1)c2cccc(n2)[C@]34CCOC[C@H]3C4" G62 SMILES CACTVS 3.385 "Oc1cccc(c1)c2cccc(n2)[C]34CCOC[CH]3C4" G62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)c2cccc(n2)[C@]34CCOC[C@H]3C4" G62 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)c2cccc(n2)C34CCOCC3C4" # _pdbx_chem_comp_identifier.comp_id G62 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G62 "Create component" 2018-08-29 EBI G62 "Initial release" 2019-09-11 RCSB ##