data_7EL # _chem_comp.id 7EL _chem_comp.name "2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-14 _chem_comp.pdbx_modified_date 2017-01-13 _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 263.676 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EL _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 5TLL _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 7EL O01 O1 O 0 1 N N N 1.365 5.762 20.208 5.880 0.029 0.006 O01 7EL 1 7EL C02 C1 C 0 1 Y N N 0.089 5.411 20.655 4.529 0.167 0.022 C02 7EL 2 7EL C03 C2 C 0 1 Y N N -0.296 5.710 21.947 3.920 1.119 -0.784 C03 7EL 3 7EL C04 C3 C 0 1 Y N N -1.550 5.362 22.388 2.548 1.262 -0.770 C04 7EL 4 7EL C05 C4 C 0 1 Y N N -2.435 4.734 21.542 1.773 0.447 0.055 C05 7EL 5 7EL C06 C5 C 0 1 Y N N -3.822 4.320 22.000 0.298 0.597 0.072 C06 7EL 6 7EL C07 C6 C 0 1 Y N N -4.653 5.117 22.793 -0.517 -0.524 -0.075 C07 7EL 7 7EL CL CL1 CL 0 0 N N N -4.196 6.705 23.361 0.194 -2.094 -0.279 CL 7EL 8 7EL C09 C7 C 0 1 Y N N -5.906 4.647 23.163 -1.894 -0.384 -0.059 C09 7EL 9 7EL O10 O2 O 0 1 N N N -6.747 5.434 23.962 -2.691 -1.474 -0.202 O10 7EL 10 7EL C11 C8 C 0 1 Y N N -6.343 3.397 22.757 -2.464 0.886 0.106 C11 7EL 11 7EL C12 C9 C 0 1 N N N -7.731 2.921 23.192 -3.930 1.040 0.125 C12 7EL 12 7EL N13 N1 N 0 1 N N N -8.529 2.301 22.334 -4.692 0.003 -0.011 N13 7EL 13 7EL O14 O3 O 0 1 N N N -9.771 1.884 22.752 -6.100 0.151 0.007 O14 7EL 14 7EL C15 C10 C 0 1 Y N N -5.528 2.601 21.970 -1.640 2.006 0.253 C15 7EL 15 7EL C16 C11 C 0 1 Y N N -4.272 3.065 21.596 -0.272 1.860 0.242 C16 7EL 16 7EL C17 C12 C 0 1 Y N N -2.039 4.428 20.255 2.387 -0.508 0.863 C17 7EL 17 7EL C18 C13 C 0 1 Y N N -0.784 4.771 19.811 3.759 -0.649 0.841 C18 7EL 18 7EL H1 H1 H 0 1 N N N 1.839 6.194 20.909 6.340 0.583 0.651 H1 7EL 19 7EL H2 H2 H 0 1 N N N 0.388 6.217 22.611 4.521 1.750 -1.422 H2 7EL 20 7EL H3 H3 H 0 1 N N N -1.843 5.583 23.404 2.075 2.003 -1.397 H3 7EL 21 7EL H4 H4 H 0 1 N N N -6.317 6.257 24.160 -2.923 -1.904 0.633 H4 7EL 22 7EL H5 H5 H 0 1 N N N -8.063 3.091 24.206 -4.368 2.019 0.252 H5 7EL 23 7EL H6 H6 H 0 1 N N N -10.222 1.460 22.032 -6.584 -0.679 -0.102 H6 7EL 24 7EL H7 H7 H 0 1 N N N -5.866 1.627 21.649 -2.078 2.985 0.380 H7 7EL 25 7EL H8 H8 H 0 1 N N N -3.636 2.443 20.983 0.362 2.727 0.356 H8 7EL 26 7EL H9 H9 H 0 1 N N N -2.720 3.915 19.592 1.789 -1.140 1.504 H9 7EL 27 7EL H10 H10 H 0 1 N N N -0.485 4.537 18.800 4.235 -1.389 1.467 H10 7EL 28 # 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 7EL C18 C17 DOUB Y N 1 7EL C18 C02 SING Y N 2 7EL O01 C02 SING N N 3 7EL C17 C05 SING Y N 4 7EL C02 C03 DOUB Y N 5 7EL C05 C06 SING N N 6 7EL C05 C04 DOUB Y N 7 7EL C16 C15 DOUB Y N 8 7EL C16 C06 SING Y N 9 7EL C03 C04 SING Y N 10 7EL C15 C11 SING Y N 11 7EL C06 C07 DOUB Y N 12 7EL N13 O14 SING N N 13 7EL N13 C12 DOUB N E 14 7EL C11 C09 DOUB Y N 15 7EL C11 C12 SING N N 16 7EL C07 C09 SING Y N 17 7EL C07 CL SING N N 18 7EL C09 O10 SING N N 19 7EL O01 H1 SING N N 20 7EL C03 H2 SING N N 21 7EL C04 H3 SING N N 22 7EL O10 H4 SING N N 23 7EL C12 H5 SING N N 24 7EL O14 H6 SING N N 25 7EL C15 H7 SING N N 26 7EL C16 H8 SING N N 27 7EL C17 H9 SING N N 28 7EL C18 H10 SING N N 29 # 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 7EL SMILES ACDLabs 12.01 "Oc2ccc(c1c(c(O)c([C@H]=NO)cc1)Cl)cc2" 7EL InChI InChI 1.03 "InChI=1S/C13H10ClNO3/c14-12-11(8-1-4-10(16)5-2-8)6-3-9(7-15-18)13(12)17/h1-7,16-18H/b15-7+" 7EL InChIKey InChI 1.03 UPNYTTDLLBLJGJ-VIZOYTHASA-N 7EL SMILES_CANONICAL CACTVS 3.385 "O\N=C\c1ccc(c2ccc(O)cc2)c(Cl)c1O" 7EL SMILES CACTVS 3.385 "ON=Cc1ccc(c2ccc(O)cc2)c(Cl)c1O" 7EL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc(c(c2Cl)O)/C=N/O)O" 7EL SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc(c(c2Cl)O)C=NO)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 7EL "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol" 7EL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-chloranyl-6-[(~{E})-hydroxyiminomethyl]-3-(4-hydroxyphenyl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7EL "Create component" 2016-10-14 RCSB 7EL "Initial release" 2017-01-18 RCSB #