data_7LL # _chem_comp.id 7LL _chem_comp.name "2-hydroxy-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-11 _chem_comp.pdbx_modified_date 2017-07-28 _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 306.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LL _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 5TUS _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 7LL C1 C1 C 0 1 Y N N 14.426 -16.666 -24.671 -2.909 0.117 -0.198 C1 7LL 1 7LL O1 O1 O 0 1 N N N 15.394 -18.839 -24.262 -2.638 -2.198 -0.077 O1 7LL 2 7LL C2 C2 C 0 1 Y N N 13.171 -16.045 -24.834 -2.326 1.375 -0.018 C2 7LL 3 7LL O2 O2 O 0 1 N N N 11.705 -18.958 -25.411 0.535 -0.392 2.564 O2 7LL 4 7LL C3 C3 C 0 1 Y N N 13.036 -14.772 -25.381 -3.082 2.513 -0.191 C3 7LL 5 7LL C4 C4 C 0 1 Y N N 14.174 -14.085 -25.800 -4.419 2.418 -0.543 C4 7LL 6 7LL C5 C5 C 0 1 Y N N 15.431 -14.692 -25.671 -5.008 1.183 -0.723 C5 7LL 7 7LL C6 C6 C 0 1 N N N 14.443 -18.075 -24.107 -2.106 -1.106 -0.014 C6 7LL 8 7LL C C7 C 0 1 Y N N 15.564 -15.986 -25.121 -4.263 0.026 -0.548 C 7LL 9 7LL O O3 O 0 1 N N N 16.810 -16.546 -25.006 -4.840 -1.189 -0.725 O 7LL 10 7LL N N1 N 0 1 N N N 13.331 -18.539 -23.525 -0.783 -1.014 0.225 N 7LL 11 7LL N1 N2 N 0 1 N N N 13.339 -19.898 -23.091 -0.001 -2.174 0.295 N1 7LL 12 7LL C7 C8 C 0 1 N N N 12.971 -20.946 -23.747 1.288 -2.082 0.434 C7 7LL 13 7LL C8 C9 C 0 1 Y N N 12.654 -21.111 -25.204 1.911 -0.770 0.658 C8 7LL 14 7LL C9 C10 C 0 1 Y N N 12.121 -20.107 -26.002 1.511 0.037 1.723 C9 7LL 15 7LL C10 C11 C 0 1 Y N N 11.974 -20.291 -27.404 2.107 1.280 1.929 C10 7LL 16 7LL C11 C12 C 0 1 Y N N 12.356 -21.466 -28.020 3.086 1.750 1.112 C11 7LL 17 7LL C12 C13 C 0 1 Y N N 12.898 -22.447 -27.221 3.538 0.988 0.020 C12 7LL 18 7LL C13 C14 C 0 1 Y N N 13.063 -22.305 -25.853 2.968 -0.285 -0.228 C13 7LL 19 7LL C17 C15 C 0 1 Y N N 13.284 -23.638 -27.778 4.551 1.463 -0.831 C17 7LL 20 7LL C16 C16 C 0 1 Y N N 13.819 -24.735 -27.073 4.964 0.698 -1.879 C16 7LL 21 7LL C15 C17 C 0 1 Y N N 14.018 -24.605 -25.715 4.398 -0.551 -2.123 C15 7LL 22 7LL C14 C18 C 0 1 Y N N 13.632 -23.395 -25.140 3.417 -1.045 -1.314 C14 7LL 23 7LL H1 H1 H 0 1 N N N 12.283 -16.576 -24.524 -1.284 1.453 0.256 H1 7LL 24 7LL H2 H2 H 0 1 N N N 11.877 -19.001 -24.478 0.867 -0.827 3.361 H2 7LL 25 7LL H3 H3 H 0 1 N N N 12.059 -14.321 -25.480 -2.631 3.485 -0.052 H3 7LL 26 7LL H4 H4 H 0 1 N N N 14.088 -13.094 -26.220 -5.003 3.317 -0.680 H4 7LL 27 7LL H5 H5 H 0 1 N N N 16.313 -14.161 -25.998 -6.050 1.117 -0.996 H5 7LL 28 7LL H6 H6 H 0 1 N N N 16.727 -17.452 -24.732 -4.781 -1.525 -1.630 H6 7LL 29 7LL H7 H7 H 0 1 N N N 12.527 -17.957 -23.399 -0.372 -0.144 0.348 H7 7LL 30 7LL H8 H8 H 0 1 N N N 12.876 -21.844 -23.155 1.901 -2.970 0.385 H8 7LL 31 7LL H9 H9 H 0 1 N N N 11.554 -19.494 -28.000 1.780 1.888 2.760 H9 7LL 32 7LL H10 H10 H 0 1 N N N 12.235 -21.609 -29.084 3.523 2.718 1.304 H10 7LL 33 7LL H11 H11 H 0 1 N N N 13.169 -23.745 -28.846 4.999 2.429 -0.655 H11 7LL 34 7LL H12 H12 H 0 1 N N N 14.067 -25.654 -27.584 5.742 1.065 -2.532 H12 7LL 35 7LL H13 H13 H 0 1 N N N 14.451 -25.400 -25.126 4.743 -1.138 -2.961 H13 7LL 36 7LL H14 H14 H 0 1 N N N 13.776 -23.277 -24.076 2.988 -2.016 -1.512 H14 7LL 37 # 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 7LL C11 C10 DOUB Y N 1 7LL C11 C12 SING Y N 2 7LL C17 C12 DOUB Y N 3 7LL C17 C16 SING Y N 4 7LL C10 C9 SING Y N 5 7LL C12 C13 SING Y N 6 7LL C16 C15 DOUB Y N 7 7LL C9 O2 SING N N 8 7LL C9 C8 DOUB Y N 9 7LL C13 C8 SING Y N 10 7LL C13 C14 DOUB Y N 11 7LL C4 C5 DOUB Y N 12 7LL C4 C3 SING Y N 13 7LL C15 C14 SING Y N 14 7LL C5 C SING Y N 15 7LL C3 C2 DOUB Y N 16 7LL C8 C7 SING N N 17 7LL C O SING N N 18 7LL C C1 DOUB Y N 19 7LL C2 C1 SING Y N 20 7LL C1 C6 SING N N 21 7LL O1 C6 DOUB N N 22 7LL C6 N SING N N 23 7LL C7 N1 DOUB N Z 24 7LL N N1 SING N N 25 7LL C2 H1 SING N N 26 7LL O2 H2 SING N N 27 7LL C3 H3 SING N N 28 7LL C4 H4 SING N N 29 7LL C5 H5 SING N N 30 7LL O H6 SING N N 31 7LL N H7 SING N N 32 7LL C7 H8 SING N N 33 7LL C10 H9 SING N N 34 7LL C11 H10 SING N N 35 7LL C17 H11 SING N N 36 7LL C16 H12 SING N N 37 7LL C15 H13 SING N N 38 7LL C14 H14 SING N N 39 # 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 7LL SMILES ACDLabs 12.01 "c3(C(=O)NN=[C@H]c1c(O)ccc2c1cccc2)ccccc3O" 7LL InChI InChI 1.03 "InChI=1S/C18H14N2O3/c21-16-8-4-3-7-14(16)18(23)20-19-11-15-13-6-2-1-5-12(13)9-10-17(15)22/h1-11,21-22H,(H,20,23)/b19-11-" 7LL InChIKey InChI 1.03 ZZSJOLDICPVVAV-ODLFYWEKSA-N 7LL SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1C(=O)N\N=C/c2c(O)ccc3ccccc23" 7LL SMILES CACTVS 3.385 "Oc1ccccc1C(=O)NN=Cc2c(O)ccc3ccccc23" 7LL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc(c2/C=N\NC(=O)c3ccccc3O)O" 7LL SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc(c2C=NNC(=O)c3ccccc3O)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 7LL "SYSTEMATIC NAME" ACDLabs 12.01 "2-hydroxy-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide" 7LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-oxidanyl-~{N}-[(~{Z})-(2-oxidanylnaphthalen-1-yl)methylideneamino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7LL "Create component" 2016-11-11 RCSB 7LL "Initial release" 2017-08-02 RCSB #