data_6QQ # _chem_comp.id 6QQ _chem_comp.name "6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylidenepentoxy)pyridine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 B Cl N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2016-05-25 _chem_comp.pdbx_modified_date 2017-06-06 _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 403.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QQ _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 5K6J _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 6QQ C1 C1 C 0 1 N N N -37.595 89.406 117.958 4.432 -4.662 0.324 C1 6QQ 1 6QQ C2 C2 C 0 1 N N N -38.555 90.538 117.702 2.933 -4.597 0.193 C2 6QQ 2 6QQ C4 C3 C 0 1 N N N -39.871 90.244 117.023 2.230 -3.265 0.233 C4 6QQ 3 6QQ C5 C4 C 0 1 N N N -40.844 91.424 117.117 0.723 -3.478 0.079 C5 6QQ 4 6QQ C6 C5 C 0 1 N N N -42.123 91.091 116.354 0.009 -2.125 0.119 C6 6QQ 5 6QQ C8 C6 C 0 1 Y N N -42.227 92.273 114.213 -2.181 -1.219 -0.009 C8 6QQ 6 6QQ C12 C7 C 0 1 Y N N -45.736 93.784 115.091 -0.384 2.304 0.306 C12 6QQ 7 6QQ C15 C8 C 0 1 N N N -48.437 91.182 116.029 2.744 1.882 -1.925 C15 6QQ 8 6QQ C21 C9 C 0 1 Y N N -45.958 93.446 117.473 1.686 2.609 1.481 C21 6QQ 9 6QQ C23 C10 C 0 1 Y N N -43.047 94.480 112.752 -3.741 1.031 0.023 C23 6QQ 10 6QQ C27 C11 C 0 1 N N N -40.074 92.220 113.007 -4.170 -2.639 -0.307 C27 6QQ 11 6QQ O3 O1 O 0 1 N N N -38.254 91.660 118.036 2.294 -5.613 0.055 O3 6QQ 12 6QQ O7 O2 O 0 1 N N N -41.865 91.182 114.943 -1.399 -2.325 -0.024 O7 6QQ 13 6QQ N9 N1 N 0 1 Y N N -43.415 92.827 114.396 -1.629 -0.027 0.134 N9 6QQ 14 6QQ C10 C12 C 0 1 Y N N -43.862 93.894 113.732 -2.356 1.079 0.154 C10 6QQ 15 6QQ O11 O3 O 0 1 N N N -45.106 94.380 114.034 -1.742 2.279 0.303 O11 6QQ 16 6QQ C13 C13 C 0 1 Y N N -46.733 92.835 114.872 0.318 2.059 -0.868 C13 6QQ 17 6QQ C14 C14 C 0 1 Y N N -47.340 92.210 115.948 1.694 2.091 -0.861 C14 6QQ 18 6QQ O16 O4 O 0 1 N N N -48.722 90.930 117.420 3.981 1.631 -1.235 O16 6QQ 19 6QQ B17 B1 B -1 1 N N N -47.823 91.621 118.210 3.896 2.314 -0.042 B17 6QQ 20 6QQ O18 O5 O 0 1 N N N -48.469 92.278 119.228 4.588 1.649 0.931 O18 6QQ 21 6QQ O19 O6 O 0 1 N N N -46.941 90.741 118.778 4.387 3.581 -0.190 O19 6QQ 22 6QQ C20 C15 C 0 1 Y N N -46.967 92.522 117.260 2.379 2.365 0.315 C20 6QQ 23 6QQ C22 C16 C 0 1 Y N N -45.346 94.077 116.398 0.304 2.579 1.480 C22 6QQ 24 6QQ CL1 CL1 CL 0 0 N N N -43.582 95.864 111.852 -4.676 2.493 0.050 CL1 6QQ 25 6QQ C25 C17 C 0 1 Y N N -41.788 93.936 112.499 -4.364 -0.191 -0.140 C25 6QQ 26 6QQ C26 C18 C 0 1 Y N N -41.360 92.809 113.236 -3.571 -1.347 -0.152 C26 6QQ 27 6QQ N28 N2 N 0 1 N N N -39.048 91.771 112.805 -4.645 -3.663 -0.430 N28 6QQ 28 6QQ H1 H1 H 0 1 N N N -36.691 89.795 118.449 4.887 -4.598 -0.664 H1 6QQ 29 6QQ H2 H2 H 0 1 N N N -38.074 88.660 118.609 4.780 -3.831 0.938 H2 6QQ 30 6QQ H3 H3 H 0 1 N N N -37.320 88.936 117.002 4.715 -5.604 0.794 H3 6QQ 31 6QQ H4 H4 H 0 1 N N N -40.330 89.367 117.503 2.432 -2.776 1.186 H4 6QQ 32 6QQ H5 H5 H 0 1 N N N -39.681 90.024 115.962 2.593 -2.638 -0.581 H5 6QQ 33 6QQ H6 H6 H 0 1 N N N -40.378 92.319 116.679 0.521 -3.967 -0.874 H6 6QQ 34 6QQ H7 H7 H 0 1 N N N -41.086 91.616 118.173 0.359 -4.105 0.893 H7 6QQ 35 6QQ H8 H8 H 0 1 N N N -42.914 91.804 116.631 0.211 -1.637 1.072 H8 6QQ 36 6QQ H9 H9 H 0 1 N N N -42.446 90.070 116.604 0.372 -1.498 -0.695 H9 6QQ 37 6QQ H10 H10 H 0 1 N N N -49.340 91.561 115.528 2.482 1.024 -2.545 H10 6QQ 38 6QQ H11 H11 H 0 1 N N N -48.111 90.251 115.542 2.836 2.775 -2.543 H11 6QQ 39 6QQ H12 H12 H 0 1 N N N -45.645 93.677 118.481 2.222 2.823 2.394 H12 6QQ 40 6QQ H13 H13 H 0 1 N N N -47.032 92.587 113.864 -0.215 1.845 -1.782 H13 6QQ 41 6QQ H14 H14 H 0 1 N N N -48.960 91.652 119.748 5.533 1.558 0.749 H14 6QQ 42 6QQ H15 H15 H 0 1 N N N -47.407 90.163 119.370 5.320 3.615 -0.443 H15 6QQ 43 6QQ H16 H16 H 0 1 N N N -44.563 94.799 116.575 -0.241 2.775 2.391 H16 6QQ 44 6QQ H17 H17 H 0 1 N N N -41.147 94.372 111.747 -5.437 -0.255 -0.243 H17 6QQ 45 # 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 6QQ CL1 C23 SING N N 1 6QQ C25 C23 DOUB Y N 2 6QQ C25 C26 SING Y N 3 6QQ C23 C10 SING Y N 4 6QQ N28 C27 TRIP N N 5 6QQ C27 C26 SING N N 6 6QQ C26 C8 DOUB Y N 7 6QQ C10 O11 SING N N 8 6QQ C10 N9 DOUB Y N 9 6QQ O11 C12 SING N N 10 6QQ C8 N9 SING Y N 11 6QQ C8 O7 SING N N 12 6QQ C13 C12 DOUB Y N 13 6QQ C13 C14 SING Y N 14 6QQ O7 C6 SING N N 15 6QQ C12 C22 SING Y N 16 6QQ C14 C15 SING N N 17 6QQ C14 C20 DOUB Y N 18 6QQ C15 O16 SING N N 19 6QQ C6 C5 SING N N 20 6QQ C22 C21 DOUB Y N 21 6QQ C4 C5 SING N N 22 6QQ C4 C2 SING N N 23 6QQ C20 C21 SING Y N 24 6QQ C20 B17 SING N N 25 6QQ O16 B17 SING N N 26 6QQ C2 C1 SING N N 27 6QQ C2 O3 DOUB N N 28 6QQ B17 O19 SING N N 29 6QQ B17 O18 SING N N 30 6QQ C1 H1 SING N N 31 6QQ C1 H2 SING N N 32 6QQ C1 H3 SING N N 33 6QQ C4 H4 SING N N 34 6QQ C4 H5 SING N N 35 6QQ C5 H6 SING N N 36 6QQ C5 H7 SING N N 37 6QQ C6 H8 SING N N 38 6QQ C6 H9 SING N N 39 6QQ C15 H10 SING N N 40 6QQ C15 H11 SING N N 41 6QQ C21 H12 SING N N 42 6QQ C13 H13 SING N N 43 6QQ O18 H14 SING N N 44 6QQ O19 H15 SING N N 45 6QQ C22 H16 SING N N 46 6QQ C25 H17 SING N N 47 # 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 6QQ InChI InChI 1.03 "InChI=1S/C18H17BClN2O6/c1-11(23)3-2-6-26-17-12(9-21)8-16(20)18(22-17)28-14-4-5-15-13(7-14)10-27-19(15,24)25/h4-5,7-8,24-25H,2-3,6,10H2,1H3/q-1" 6QQ InChIKey InChI 1.03 LOJMSTUNNGMXAO-UHFFFAOYSA-N 6QQ SMILES_CANONICAL CACTVS 3.385 "CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N" 6QQ SMILES CACTVS 3.385 "CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N" 6QQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)O" 6QQ SMILES "OpenEye OEToolkits" 2.0.6 "[B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)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 6QQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylidenepentoxy)pyridine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6QQ "Create component" 2016-05-25 RCSB 6QQ "Other modification" 2016-06-02 RCSB 6QQ "Initial release" 2017-05-31 RCSB 6QQ "Modify name" 2017-06-06 RCSB #