data_CHJ # _chem_comp.id CHJ _chem_comp.name "7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl O4" _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 302.709 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CHJ _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 4IGE _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 CHJ C1 C1 C 0 1 Y N N 52.046 91.009 33.531 -0.611 0.135 -1.567 C1 CHJ 1 CHJ C2 C2 C 0 1 Y N N 51.289 90.686 34.647 -0.359 -0.867 -0.631 C2 CHJ 2 CHJ O13 O13 O 0 1 N N N 50.206 91.466 35.040 0.840 -1.503 -0.633 O13 CHJ 3 CHJ C14 C14 C 0 1 Y N N 50.141 92.819 34.699 1.943 -0.788 -0.283 C14 CHJ 4 CHJ C15 C15 C 0 1 Y N N 49.177 93.174 33.750 3.208 -1.356 -0.399 C15 CHJ 5 CHJ O20 O20 O 0 1 N N N 48.586 92.215 32.988 3.345 -2.627 -0.863 O20 CHJ 6 CHJ C16 C16 C 0 1 Y N N 48.897 94.510 33.526 4.329 -0.624 -0.042 C16 CHJ 7 CHJ C17 C17 C 0 1 Y N N 49.627 95.473 34.190 4.188 0.670 0.429 C17 CHJ 8 CHJ CL1 CL1 CL 0 0 N N N 49.292 97.154 33.877 5.593 1.586 0.877 CL1 CHJ 9 CHJ C18 C18 C 0 1 Y N N 50.624 95.138 35.080 2.930 1.234 0.544 C18 CHJ 10 CHJ C19 C19 C 0 1 Y N N 50.877 93.804 35.343 1.809 0.510 0.184 C19 CHJ 11 CHJ C3 C3 C 0 1 Y N N 51.622 89.601 35.444 -1.322 -1.219 0.301 C3 CHJ 12 CHJ C4 C4 C 0 1 Y N N 52.738 88.861 35.114 -2.547 -0.569 0.303 C4 CHJ 13 CHJ C5 C5 C 0 1 Y N N 53.543 89.171 34.009 -2.796 0.441 -0.644 C5 CHJ 14 CHJ C6 C6 C 0 1 Y N N 53.165 90.260 33.223 -1.809 0.787 -1.575 C6 CHJ 15 CHJ C7 C7 C 0 1 N N N 54.718 88.359 33.760 -4.093 1.120 -0.632 C7 CHJ 16 CHJ C12 C12 C 0 1 N N N 55.629 88.684 32.612 -4.406 2.208 -1.627 C12 CHJ 17 CHJ C8 C8 C 0 1 N N N 54.981 87.330 34.592 -5.007 0.743 0.299 C8 CHJ 18 CHJ C9 C9 C 0 1 N N N 54.135 86.998 35.734 -4.690 -0.278 1.219 C9 CHJ 19 CHJ O10 O10 O 0 1 N N N 54.282 86.071 36.493 -5.519 -0.607 2.049 O10 CHJ 20 CHJ O11 O11 O 0 1 N N N 53.032 87.797 35.947 -3.500 -0.897 1.203 O11 CHJ 21 CHJ H1 H1 H 0 1 N N N 51.762 91.842 32.905 0.149 0.399 -2.288 H1 CHJ 22 CHJ H2 H2 H 0 1 N N N 48.884 91.358 33.270 3.447 -2.687 -1.823 H2 CHJ 23 CHJ H3 H3 H 0 1 N N N 48.115 94.796 32.838 5.312 -1.062 -0.131 H3 CHJ 24 CHJ H4 H4 H 0 1 N N N 51.202 95.909 35.567 2.824 2.244 0.912 H4 CHJ 25 CHJ H5 H5 H 0 1 N N N 51.647 93.529 36.049 0.828 0.954 0.271 H5 CHJ 26 CHJ H6 H6 H 0 1 N N N 51.021 89.342 36.303 -1.119 -1.996 1.022 H6 CHJ 27 CHJ H7 H7 H 0 1 N N N 53.758 90.522 32.359 -1.999 1.563 -2.302 H7 CHJ 28 CHJ H8 H8 H 0 1 N N N 56.458 87.962 32.585 -4.855 1.768 -2.518 H8 CHJ 29 CHJ H9 H9 H 0 1 N N N 55.065 88.629 31.669 -5.102 2.918 -1.182 H9 CHJ 30 CHJ H10 H10 H 0 1 N N N 56.031 89.700 32.740 -3.486 2.725 -1.901 H10 CHJ 31 CHJ H11 H11 H 0 1 N N N 55.856 86.725 34.405 -5.973 1.224 0.336 H11 CHJ 32 # 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 CHJ C12 C7 SING N N 1 CHJ O20 C15 SING N N 2 CHJ C6 C1 DOUB Y N 3 CHJ C6 C5 SING Y N 4 CHJ C16 C15 DOUB Y N 5 CHJ C16 C17 SING Y N 6 CHJ C1 C2 SING Y N 7 CHJ C15 C14 SING Y N 8 CHJ C7 C5 SING N N 9 CHJ C7 C8 DOUB N N 10 CHJ CL1 C17 SING N N 11 CHJ C5 C4 DOUB Y N 12 CHJ C17 C18 DOUB Y N 13 CHJ C8 C9 SING N N 14 CHJ C2 O13 SING N N 15 CHJ C2 C3 DOUB Y N 16 CHJ C14 O13 SING N N 17 CHJ C14 C19 DOUB Y N 18 CHJ C18 C19 SING Y N 19 CHJ C4 C3 SING Y N 20 CHJ C4 O11 SING N N 21 CHJ C9 O11 SING N N 22 CHJ C9 O10 DOUB N N 23 CHJ C1 H1 SING N N 24 CHJ O20 H2 SING N N 25 CHJ C16 H3 SING N N 26 CHJ C18 H4 SING N N 27 CHJ C19 H5 SING N N 28 CHJ C3 H6 SING N N 29 CHJ C6 H7 SING N N 30 CHJ C12 H8 SING N N 31 CHJ C12 H9 SING N N 32 CHJ C12 H10 SING N N 33 CHJ C8 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 CHJ SMILES ACDLabs 12.01 "Clc3ccc(Oc2ccc1c(OC(=O)C=C1C)c2)c(O)c3" CHJ InChI InChI 1.03 "InChI=1S/C16H11ClO4/c1-9-6-16(19)21-15-8-11(3-4-12(9)15)20-14-5-2-10(17)7-13(14)18/h2-8,18H,1H3" CHJ InChIKey InChI 1.03 XXMITAGGDYBPQV-UHFFFAOYSA-N CHJ SMILES_CANONICAL CACTVS 3.370 "CC1=CC(=O)Oc2cc(Oc3ccc(Cl)cc3O)ccc12" CHJ SMILES CACTVS 3.370 "CC1=CC(=O)Oc2cc(Oc3ccc(Cl)cc3O)ccc12" CHJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Oc2c1ccc(c2)Oc3ccc(cc3O)Cl" CHJ SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Oc2c1ccc(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 CHJ "SYSTEMATIC NAME" ACDLabs 12.01 "7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one" CHJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-(4-chloranyl-2-oxidanyl-phenoxy)-4-methyl-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 CHJ "Create component" 2012-12-27 PDBJ CHJ "Initial release" 2013-11-06 RCSB #