data_CHV # _chem_comp.id CHV _chem_comp.name "3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 Cl O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-27 _chem_comp.pdbx_modified_date 2013-11-01 _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 304.682 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CHV _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 4IGF _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 CHV C1 C1 C 0 1 N N N 51.616 89.770 35.831 -0.838 -0.314 1.334 C1 CHV 1 CHV O11 O11 O 0 1 N N N 51.012 89.338 36.783 -0.009 -0.228 2.221 O11 CHV 2 CHV C2 C2 C 0 1 N N N 51.300 90.932 35.003 -0.518 -1.033 0.156 C2 CHV 3 CHV O13 O13 O 0 1 N N N 50.239 91.718 35.400 0.701 -1.620 0.025 O13 CHV 4 CHV C14 C14 C 0 1 Y N N 50.200 93.027 34.887 1.791 -0.813 -0.072 C14 CHV 5 CHV C15 C15 C 0 1 Y N N 49.365 93.318 33.804 3.069 -1.366 -0.094 C15 CHV 6 CHV O20 O20 O 0 1 N N N 48.863 92.304 33.049 3.229 -2.714 -0.019 O20 CHV 7 CHV C16 C16 C 0 1 Y N N 49.099 94.638 33.481 4.176 -0.540 -0.192 C16 CHV 8 CHV C17 C17 C 0 1 Y N N 49.712 95.644 34.196 4.011 0.832 -0.269 C17 CHV 9 CHV CL1 CL1 CL 0 0 N N N 49.310 97.302 33.841 5.400 1.866 -0.393 CL1 CHV 10 CHV C18 C18 C 0 1 Y N N 50.606 95.369 35.207 2.742 1.381 -0.247 C18 CHV 11 CHV C19 C19 C 0 1 Y N N 50.845 94.053 35.562 1.632 0.561 -0.154 C19 CHV 12 CHV C3 C3 C 0 1 N N N 52.009 91.295 33.937 -1.438 -1.135 -0.842 C3 CHV 13 CHV C4 C4 C 0 1 Y N N 53.169 90.543 33.579 -2.738 -0.486 -0.655 C4 CHV 14 CHV C5 C5 C 0 1 Y N N 53.511 89.441 34.365 -2.986 0.212 0.541 C5 CHV 15 CHV O6 O6 O 0 1 N N N 52.743 89.073 35.456 -2.034 0.272 1.497 O6 CHV 16 CHV C7 C7 C 0 1 Y N N 54.628 88.672 34.104 -4.214 0.829 0.726 C7 CHV 17 CHV C8 C8 C 0 1 Y N N 55.435 89.010 33.027 -5.180 0.752 -0.264 C8 CHV 18 CHV O12 O12 O 0 1 N N N 56.559 88.277 32.780 -6.382 1.357 -0.080 O12 CHV 19 CHV C9 C9 C 0 1 Y N N 55.118 90.094 32.225 -4.928 0.059 -1.446 C9 CHV 20 CHV C10 C10 C 0 1 Y N N 53.996 90.850 32.499 -3.725 -0.554 -1.645 C10 CHV 21 CHV H1 H1 H 0 1 N N N 49.142 91.471 33.411 3.237 -3.158 -0.878 H1 CHV 22 CHV H2 H2 H 0 1 N N N 48.418 94.877 32.677 5.168 -0.966 -0.209 H2 CHV 23 CHV H3 H3 H 0 1 N N N 51.116 96.173 35.718 2.617 2.452 -0.307 H3 CHV 24 CHV H4 H4 H 0 1 N N N 51.532 93.825 36.363 0.642 0.992 -0.141 H4 CHV 25 CHV H5 H5 H 0 1 N N N 51.710 92.150 33.348 -1.215 -1.678 -1.749 H5 CHV 26 CHV H6 H6 H 0 1 N N N 54.869 87.823 34.727 -4.417 1.368 1.640 H6 CHV 27 CHV H7 H7 H 0 1 N N N 56.627 87.576 33.418 -6.414 2.271 -0.394 H7 CHV 28 CHV H8 H8 H 0 1 N N N 55.748 90.348 31.386 -5.690 0.007 -2.210 H8 CHV 29 CHV H9 H9 H 0 1 N N N 53.755 91.692 31.867 -3.535 -1.089 -2.563 H9 CHV 30 # 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 CHV C9 C10 DOUB Y N 1 CHV C9 C8 SING Y N 2 CHV C10 C4 SING Y N 3 CHV O12 C8 SING N N 4 CHV C8 C7 DOUB Y N 5 CHV O20 C15 SING N N 6 CHV C16 C15 DOUB Y N 7 CHV C16 C17 SING Y N 8 CHV C4 C3 SING N N 9 CHV C4 C5 DOUB Y N 10 CHV C15 C14 SING Y N 11 CHV CL1 C17 SING N N 12 CHV C3 C2 DOUB N N 13 CHV C7 C5 SING Y N 14 CHV C17 C18 DOUB Y N 15 CHV C5 O6 SING N N 16 CHV C14 O13 SING N N 17 CHV C14 C19 DOUB Y N 18 CHV C2 O13 SING N N 19 CHV C2 C1 SING N N 20 CHV C18 C19 SING Y N 21 CHV O6 C1 SING N N 22 CHV C1 O11 DOUB N N 23 CHV O20 H1 SING N N 24 CHV C16 H2 SING N N 25 CHV C18 H3 SING N N 26 CHV C19 H4 SING N N 27 CHV C3 H5 SING N N 28 CHV C7 H6 SING N N 29 CHV O12 H7 SING N N 30 CHV C9 H8 SING N N 31 CHV C10 H9 SING N N 32 # 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 CHV SMILES ACDLabs 12.01 "Clc3ccc(OC1=Cc2c(OC1=O)cc(O)cc2)c(O)c3" CHV InChI InChI 1.03 "InChI=1S/C15H9ClO5/c16-9-2-4-12(11(18)6-9)20-14-5-8-1-3-10(17)7-13(8)21-15(14)19/h1-7,17-18H" CHV InChIKey InChI 1.03 UBCXCRQXPSAIBV-UHFFFAOYSA-N CHV SMILES_CANONICAL CACTVS 3.370 "Oc1ccc2C=C(Oc3ccc(Cl)cc3O)C(=O)Oc2c1" CHV SMILES CACTVS 3.370 "Oc1ccc2C=C(Oc3ccc(Cl)cc3O)C(=O)Oc2c1" CHV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)OC(=O)C(=C2)Oc3ccc(cc3O)Cl" CHV SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)OC(=O)C(=C2)Oc3ccc(cc3O)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 CHV "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one" CHV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-chloranyl-2-oxidanyl-phenoxy)-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 CHV "Create component" 2012-12-27 PDBJ CHV "Initial release" 2013-11-06 RCSB #