data_KAS # _chem_comp.id KAS _chem_comp.name "3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 B N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-16 _chem_comp.pdbx_modified_date 2020-06-19 _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 326.995 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KAS _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 6TZF _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 KAS O3 O1 O 0 1 N N N -44.078 -2.851 -10.620 -7.267 -0.317 -1.023 O3 KAS 1 KAS C3 C1 C 0 1 N N N -44.748 -3.813 -11.083 -6.099 0.341 -0.892 C3 KAS 2 KAS O1 O2 O 0 1 N N N -45.073 -3.888 -12.295 -5.992 1.477 -1.309 O1 KAS 3 KAS C11 C2 C 0 1 Y N N -45.526 -4.648 -10.104 -4.949 -0.319 -0.242 C11 KAS 4 KAS C12 C3 C 0 1 Y N N -46.192 -5.798 -10.538 -3.740 0.362 -0.100 C12 KAS 5 KAS C7 C4 C 0 1 Y N N -46.908 -6.548 -9.628 -2.662 -0.267 0.514 C7 KAS 6 KAS C8 C5 C 0 1 Y N N -46.973 -6.125 -8.303 -2.794 -1.573 0.983 C8 KAS 7 KAS C9 C6 C 0 1 Y N N -46.313 -4.988 -7.865 -3.993 -2.244 0.840 C9 KAS 8 KAS C10 C7 C 0 1 Y N N -45.593 -4.242 -8.772 -5.070 -1.625 0.238 C10 KAS 9 KAS C1 C8 C 0 1 Y N N -47.608 -7.791 -10.071 -1.372 0.452 0.668 C1 KAS 10 KAS C2 C9 C 0 1 Y N N -48.494 -8.584 -9.304 -0.231 -0.027 1.244 C2 KAS 11 KAS N3 N1 N 0 1 Y N N -48.893 -9.597 -10.072 0.677 0.971 1.159 N3 KAS 12 KAS N4 N2 N 0 1 Y N N -48.271 -9.448 -11.281 0.126 1.976 0.576 N4 KAS 13 KAS N5 N3 N 0 1 Y N N -47.457 -8.330 -11.306 -1.091 1.704 0.264 N5 KAS 14 KAS C16 C10 C 0 1 N N N -49.767 -10.741 -9.924 2.057 0.916 1.648 C16 KAS 15 KAS B17 B1 B 0 1 N N N -51.206 -10.327 -9.363 2.995 0.379 0.510 B17 KAS 16 KAS O19 O3 O 0 1 N N N -51.304 -10.813 -8.022 4.388 0.236 0.746 O19 KAS 17 KAS O18 O4 O 0 1 N N N -51.484 -8.822 -9.470 2.451 0.036 -0.756 O18 KAS 18 KAS P1 P1 P 0 1 N N N -50.948 -10.525 -6.501 5.213 -0.325 -0.518 P1 KAS 19 KAS O2 O5 O 0 1 N N N -51.083 -11.863 -5.813 4.648 -1.777 -0.924 O2 KAS 20 KAS O4 O6 O 0 1 N N N -49.520 -10.017 -6.423 5.056 0.603 -1.660 O4 KAS 21 KAS O5 O7 O 0 1 N N N -51.936 -9.573 -5.865 6.771 -0.444 -0.132 O5 KAS 22 KAS H1 H1 H 0 1 N N N -43.881 -2.237 -11.318 -7.991 0.157 -1.456 H1 KAS 23 KAS H2 H2 H 0 1 N N N -46.146 -6.096 -11.575 -3.642 1.374 -0.465 H2 KAS 24 KAS H3 H3 H 0 1 N N N -47.554 -6.699 -7.597 -1.957 -2.061 1.459 H3 KAS 25 KAS H4 H4 H 0 1 N N N -46.362 -4.691 -6.828 -4.089 -3.256 1.205 H4 KAS 26 KAS H5 H5 H 0 1 N N N -45.082 -3.346 -8.452 -6.006 -2.153 0.133 H5 KAS 27 KAS H6 H6 H 0 1 N N N -48.792 -8.401 -8.282 -0.084 -1.004 1.679 H6 KAS 28 KAS H7 H7 H 0 1 N N N -49.893 -11.221 -10.906 2.378 1.915 1.943 H7 KAS 29 KAS H8 H8 H 0 1 N N N -49.305 -11.453 -9.225 2.111 0.249 2.509 H8 KAS 30 KAS H9 H9 H 0 1 N N N -52.348 -8.634 -9.124 3.106 -0.285 -1.392 H9 KAS 31 KAS H10 H10 H 0 1 N N N -50.240 -12.126 -5.463 4.719 -2.438 -0.222 H10 KAS 32 KAS H11 H11 H 0 1 N N N -51.473 -8.816 -5.526 7.330 -0.777 -0.848 H11 KAS 33 # # 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 KAS O1 C3 DOUB N N 1 KAS N5 N4 DOUB Y N 2 KAS N5 C1 SING Y N 3 KAS N4 N3 SING Y N 4 KAS C3 O3 SING N N 5 KAS C3 C11 SING N N 6 KAS C12 C11 DOUB Y N 7 KAS C12 C7 SING Y N 8 KAS C11 C10 SING Y N 9 KAS N3 C16 SING N N 10 KAS N3 C2 SING Y N 11 KAS C1 C7 SING N N 12 KAS C1 C2 DOUB Y N 13 KAS C16 B17 SING N N 14 KAS C7 C8 DOUB Y N 15 KAS O18 B17 SING N N 16 KAS B17 O19 SING N N 17 KAS C10 C9 DOUB Y N 18 KAS C8 C9 SING Y N 19 KAS O19 P1 SING N N 20 KAS P1 O4 DOUB N N 21 KAS P1 O5 SING N N 22 KAS P1 O2 SING N N 23 KAS O3 H1 SING N N 24 KAS C12 H2 SING N N 25 KAS C8 H3 SING N N 26 KAS C9 H4 SING N N 27 KAS C10 H5 SING N N 28 KAS C2 H6 SING N N 29 KAS C16 H7 SING N N 30 KAS C16 H8 SING N N 31 KAS O18 H9 SING N N 32 KAS O2 H10 SING N N 33 KAS O5 H11 SING N N 34 # # 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 KAS SMILES ACDLabs 12.01 "OC(c1cccc(c1)c2cn(CB(OP(=O)(O)O)O)nn2)=O" KAS InChI InChI 1.03 "InChI=1S/C10H11BN3O7P/c15-10(16)8-3-1-2-7(4-8)9-5-14(13-12-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H,15,16)(H2,18,19,20)" KAS InChIKey InChI 1.03 HJSPORKXLABRNX-UHFFFAOYSA-N KAS SMILES_CANONICAL CACTVS 3.385 "OB(Cn1cc(nn1)c2cccc(c2)C(O)=O)O[P](O)(O)=O" KAS SMILES CACTVS 3.385 "OB(Cn1cc(nn1)c2cccc(c2)C(O)=O)O[P](O)(O)=O" KAS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(Cn1cc(nn1)c2cccc(c2)C(=O)O)(O)OP(=O)(O)O" KAS SMILES "OpenEye OEToolkits" 2.0.7 "B(Cn1cc(nn1)c2cccc(c2)C(=O)O)(O)OP(=O)(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 KAS "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid" KAS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[1-[[oxidanyl(phosphonooxy)boranyl]methyl]-1,2,3-triazol-4-yl]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KAS "Create component" 2019-08-16 RCSB KAS "Initial release" 2020-06-24 RCSB ##