data_XZZ # _chem_comp.id XZZ _chem_comp.name 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Cl O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-11 _chem_comp.pdbx_modified_date 2014-09-05 _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 210.614 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XZZ _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 4AU0 _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 XZZ C5 C5 C 0 1 Y N N -43.481 -11.691 -28.168 0.802 1.053 -0.003 C5 XZZ 1 XZZ CL CL CL 0 0 N N N -40.964 -11.919 -27.204 3.484 0.853 -0.010 CL XZZ 2 XZZ C6 C6 C 0 1 Y N N -42.461 -12.531 -27.725 1.873 0.206 -0.008 C6 XZZ 3 XZZ C7 C7 C 0 1 Y N N -42.626 -13.908 -27.681 1.681 -1.175 -0.011 C7 XZZ 4 XZZ C2 C2 C 0 1 N N N -47.050 -13.390 -29.420 -3.025 -0.557 -0.002 C2 XZZ 5 XZZ C3 C3 C 0 1 N N N -46.926 -12.005 -29.468 -2.898 0.848 0.009 C3 XZZ 6 XZZ C4 C4 C 0 1 N N N -45.741 -11.418 -29.040 -1.664 1.415 0.008 C4 XZZ 7 XZZ O2 O2 O 0 1 N N N -48.210 -13.976 -29.822 -4.138 -1.052 -0.003 O2 XZZ 8 XZZ O1 O1 O 0 1 N N N -46.036 -14.193 -28.967 -1.951 -1.361 -0.010 O1 XZZ 9 XZZ CM4 CM4 C 0 1 N N N -45.613 -10.025 -29.092 -1.501 2.913 0.018 CM4 XZZ 10 XZZ C4A C4A C 0 1 Y N N -44.700 -12.238 -28.588 -0.496 0.531 -0.002 C4A XZZ 11 XZZ C8A C8A C 0 1 Y N N -44.855 -13.634 -28.556 -0.696 -0.862 -0.010 C8A XZZ 12 XZZ C8 C8 C 0 1 Y N N -43.829 -14.464 -28.113 0.403 -1.708 -0.009 C8 XZZ 13 XZZ O7 O7 O 0 1 N N N -41.539 -14.702 -27.229 2.756 -2.004 -0.015 O7 XZZ 14 XZZ H5 H5 H 0 1 N N N -43.332 -10.622 -28.187 0.956 2.122 0.004 H5 XZZ 15 XZZ HM41 HM41 H 0 0 N N N -46.545 -9.585 -29.476 -2.483 3.385 0.025 HM41 XZZ 16 XZZ HM42 HM42 H 0 0 N N N -45.413 -9.637 -28.082 -0.947 3.212 0.908 HM42 XZZ 17 XZZ HM43 HM43 H 0 0 N N N -44.780 -9.758 -29.759 -0.954 3.225 -0.872 HM43 XZZ 18 XZZ H3 H3 H 0 1 N N N -47.739 -11.395 -29.833 -3.781 1.471 0.017 H3 XZZ 19 XZZ H8 H8 H 0 1 N N N -43.965 -15.535 -28.104 0.262 -2.779 -0.008 H8 XZZ 20 XZZ H7 H7 H 0 1 N N N -41.786 -15.619 -27.249 3.070 -2.247 0.867 H7 XZZ 21 # 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 XZZ CL C6 SING N N 1 XZZ C6 C5 SING Y N 2 XZZ C6 C7 DOUB Y N 3 XZZ C5 C4A DOUB Y N 4 XZZ C4A C4 SING N N 5 XZZ C4A C8A SING Y N 6 XZZ C4 CM4 SING N N 7 XZZ C4 C3 DOUB N N 8 XZZ C3 C2 SING N N 9 XZZ C2 O2 DOUB N N 10 XZZ C2 O1 SING N N 11 XZZ O1 C8A SING N N 12 XZZ C8A C8 DOUB Y N 13 XZZ C8 C7 SING Y N 14 XZZ C7 O7 SING N N 15 XZZ C5 H5 SING N N 16 XZZ CM4 HM41 SING N N 17 XZZ CM4 HM42 SING N N 18 XZZ CM4 HM43 SING N N 19 XZZ C3 H3 SING N N 20 XZZ C8 H8 SING N N 21 XZZ O7 H7 SING N N 22 # 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 XZZ SMILES ACDLabs 12.01 "Clc2c(O)cc1OC(=O)C=C(c1c2)C" XZZ InChI InChI 1.03 "InChI=1S/C10H7ClO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3" XZZ InChIKey InChI 1.03 JTXAGHXRIBLWES-UHFFFAOYSA-N XZZ SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=O)Oc2cc(O)c(Cl)cc12" XZZ SMILES CACTVS 3.385 "CC1=CC(=O)Oc2cc(O)c(Cl)cc12" XZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=CC(=O)Oc2c1cc(c(c2)O)Cl" XZZ SMILES "OpenEye OEToolkits" 1.9.2 "CC1=CC(=O)Oc2c1cc(c(c2)O)Cl" # 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 XZZ "SYSTEMATIC NAME" ACDLabs 12.01 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one XZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-chloranyl-4-methyl-7-oxidanyl-chromen-2-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 XZZ "Create component" 2012-05-11 EBI XZZ "Initial release" 2013-01-18 RCSB XZZ "Modify descriptor" 2014-09-05 RCSB #