data_HBK # _chem_comp.id HBK _chem_comp.name "(2S)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 211.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HBK _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 3AIS _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 HBK O1A O1A O 0 1 N N N -0.060 1.900 -39.430 3.195 1.968 -0.069 O1A HBK 1 HBK C1B C1B C 0 1 Y N N -1.602 1.937 -42.613 -0.159 0.720 -0.154 C1B HBK 2 HBK O1B O1B O 0 1 N N N -0.773 2.324 -41.607 0.907 1.556 -0.277 O1B HBK 3 HBK C2B C2B C 0 1 N N S -1.181 1.823 -40.323 2.104 1.176 0.407 C2B HBK 4 HBK C3B C3B C 0 1 N N N -1.717 0.388 -40.350 2.393 -0.281 0.152 C3B HBK 5 HBK N3B N3B N 0 1 N N N -1.658 -0.203 -41.694 1.371 -1.143 -0.039 N3B HBK 6 HBK O3B O3B O 0 1 N N N -0.955 -0.423 -39.453 3.539 -0.678 0.118 O3B HBK 7 HBK C4B C4B C 0 1 Y N N -2.121 0.650 -42.602 0.056 -0.651 -0.030 C4B HBK 8 HBK C5B C5B C 0 1 Y N N -3.007 0.240 -43.591 -1.020 -1.514 0.098 C5B HBK 9 HBK C6B C6B C 0 1 Y N N -3.364 1.125 -44.602 -2.309 -1.012 0.103 C6B HBK 10 HBK C7B C7B C 0 1 Y N N -2.840 2.413 -44.623 -2.525 0.353 -0.021 C7B HBK 11 HBK O7B O7B O 0 1 N N N -3.206 3.270 -45.614 -3.793 0.842 -0.016 O7B HBK 12 HBK C8B C8B C 0 1 Y N N -1.958 2.819 -43.628 -1.449 1.221 -0.143 C8B HBK 13 HBK C9B C9B C 0 1 N N N -2.157 4.201 -45.897 -4.854 -0.106 0.120 C9B HBK 14 HBK OHB OHB O 0 1 N N N -2.461 -1.422 -41.711 1.622 -2.522 -0.243 OHB HBK 15 HBK HO1A HO1A H 0 0 N N N 0.096 1.047 -39.042 3.078 2.919 0.064 HO1A HBK 16 HBK H2B H2B H 0 1 N N N -2.019 2.450 -39.984 1.977 1.339 1.477 H2B HBK 17 HBK H5B H5B H 0 1 N N N -3.416 -0.760 -43.574 -0.854 -2.576 0.194 H5B HBK 18 HBK H6B H6B H 0 1 N N N -4.051 0.811 -45.374 -3.148 -1.683 0.202 H6B HBK 19 HBK H8B H8B H 0 1 N N N -1.549 3.819 -43.643 -1.618 2.283 -0.235 H8B HBK 20 HBK H9B H9B H 0 1 N N N -2.477 4.882 -46.700 -4.816 -0.814 -0.708 H9B HBK 21 HBK H9BA H9BA H 0 0 N N N -1.930 4.783 -44.992 -4.743 -0.643 1.062 H9BA HBK 22 HBK H9BB H9BB H 0 0 N N N -1.258 3.654 -46.217 -5.811 0.415 0.108 H9BB HBK 23 HBK HOHB HOHB H 0 0 N N N -2.415 -1.844 -40.861 2.560 -2.757 -0.230 HOHB HBK 24 # 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 HBK O1A C2B SING N N 1 HBK C1B O1B SING N N 2 HBK C1B C4B DOUB Y N 3 HBK C1B C8B SING Y N 4 HBK O1B C2B SING N N 5 HBK C2B C3B SING N N 6 HBK C3B N3B SING N N 7 HBK C3B O3B DOUB N N 8 HBK N3B C4B SING N N 9 HBK N3B OHB SING N N 10 HBK C4B C5B SING Y N 11 HBK C5B C6B DOUB Y N 12 HBK C6B C7B SING Y N 13 HBK C7B O7B SING N N 14 HBK C7B C8B DOUB Y N 15 HBK O7B C9B SING N N 16 HBK O1A HO1A SING N N 17 HBK C2B H2B SING N N 18 HBK C5B H5B SING N N 19 HBK C6B H6B SING N N 20 HBK C8B H8B SING N N 21 HBK C9B H9B SING N N 22 HBK C9B H9BA SING N N 23 HBK C9B H9BB SING N N 24 HBK OHB HOHB 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 HBK SMILES ACDLabs 12.01 "O=C1N(O)c2c(OC1O)cc(OC)cc2" HBK SMILES_CANONICAL CACTVS 3.370 "COc1ccc2N(O)C(=O)[C@@H](O)Oc2c1" HBK SMILES CACTVS 3.370 "COc1ccc2N(O)C(=O)[CH](O)Oc2c1" HBK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)O[C@@H](C(=O)N2O)O" HBK SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)OC(C(=O)N2O)O" HBK InChI InChI 1.03 "InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m0/s1" HBK InChIKey InChI 1.03 GDNZNIJPBQATCZ-VIFPVBQESA-N # 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 HBK "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one" HBK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HBK "Create component" 2011-03-08 PDBJ HBK "Modify aromatic_flag" 2011-06-04 RCSB HBK "Modify descriptor" 2011-06-04 RCSB #