data_E91 # _chem_comp.id E91 _chem_comp.name "4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-20 _chem_comp.pdbx_modified_date 2014-12-12 _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 326.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E91 _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 4RLK _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 E91 O01 O01 O 0 1 N N N 23.151 8.119 13.289 6.539 -1.647 -0.012 O01 E91 1 E91 C02 C02 C 0 1 N N N 23.761 7.771 14.313 6.377 -0.443 -0.003 C02 E91 2 E91 O03 O03 O 0 1 N N N 24.637 6.865 14.378 7.444 0.380 -0.000 O03 E91 3 E91 C04 C04 C 0 1 Y N N 23.219 8.311 15.552 5.011 0.119 -0.001 C04 E91 4 E91 C05 C05 C 0 1 Y N N 22.291 9.334 15.492 4.826 1.504 0.004 C05 E91 5 E91 C06 C06 C 0 1 Y N N 21.690 9.834 16.646 3.563 2.025 0.007 C06 E91 6 E91 C07 C07 C 0 1 Y N N 21.984 9.260 17.851 2.453 1.170 0.004 C07 E91 7 E91 C08 C08 C 0 1 N N N 21.367 9.718 19.046 1.095 1.729 0.006 C08 E91 8 E91 N09 N09 N 0 1 N N N 21.497 9.074 20.192 0.057 0.928 0.004 N09 E91 9 E91 N10 N10 N 0 1 N N N 21.014 9.279 21.311 -1.136 1.418 0.006 N10 E91 10 E91 C11 C11 C 0 1 N N N 20.900 8.705 22.444 -2.179 0.613 0.003 C11 E91 11 E91 C12 C12 C 0 1 Y N N 20.255 9.103 23.676 -2.147 -0.864 0.004 C12 E91 12 E91 C13 C13 C 0 1 Y N N 19.686 10.326 23.976 -1.098 -1.780 0.007 C13 E91 13 E91 C14 C14 C 0 1 Y N N 19.120 10.500 25.248 -1.367 -3.135 0.007 C14 E91 14 E91 C15 C15 C 0 1 Y N N 19.156 9.452 26.160 -2.675 -3.588 0.004 C15 E91 15 E91 C16 C16 C 0 1 Y N N 19.729 8.206 25.843 -3.728 -2.692 0.000 C16 E91 16 E91 C17 C17 C 0 1 Y N N 20.300 8.030 24.592 -3.477 -1.323 0.001 C17 E91 17 E91 C18 C18 C 0 1 Y N N 20.977 6.884 23.938 -4.381 -0.150 -0.003 C18 E91 18 E91 C19 C19 C 0 1 Y N N 21.299 5.584 24.349 -5.769 -0.046 -0.007 C19 E91 19 E91 C20 C20 C 0 1 Y N N 21.972 4.712 23.453 -6.368 1.199 -0.009 C20 E91 20 E91 C21 C21 C 0 1 Y N N 22.323 5.131 22.177 -5.598 2.350 -0.008 C21 E91 21 E91 C22 C22 C 0 1 Y N N 22.002 6.439 21.758 -4.220 2.266 -0.004 C22 E91 22 E91 C23 C23 C 0 1 Y N N 21.342 7.288 22.644 -3.600 1.019 0.005 C23 E91 23 E91 C24 C24 C 0 1 Y N N 22.912 8.203 17.934 2.641 -0.218 -0.002 C24 E91 24 E91 C25 C25 C 0 1 Y N N 23.531 7.741 16.796 3.905 -0.736 -0.009 C25 E91 25 E91 H1 H1 H 0 1 N N N 24.763 6.483 13.517 8.318 -0.034 -0.006 H1 E91 26 E91 H2 H2 H 0 1 N N N 22.027 9.754 14.533 5.682 2.163 0.007 H2 E91 27 E91 H3 H3 H 0 1 N N N 21.001 10.664 16.589 3.421 3.096 0.012 H3 E91 28 E91 H4 H4 H 0 1 N N N 20.774 10.620 19.017 0.951 2.799 0.010 H4 E91 29 E91 H6 H6 H 0 1 N N N 19.677 11.126 23.251 -0.075 -1.431 0.009 H6 E91 30 E91 H7 H7 H 0 1 N N N 18.660 11.440 25.516 -0.553 -3.844 0.009 H7 E91 31 E91 H8 H8 H 0 1 N N N 18.731 9.598 27.142 -2.875 -4.649 0.003 H8 E91 32 E91 H10 H10 H 0 1 N N N 19.724 7.400 26.562 -4.745 -3.054 -0.002 H10 E91 33 E91 H11 H11 H 0 1 N N N 21.037 5.247 25.341 -6.378 -0.938 -0.008 H11 E91 34 E91 H12 H12 H 0 1 N N N 22.214 3.708 23.769 -7.446 1.276 -0.013 H12 E91 35 E91 H13 H13 H 0 1 N N N 22.840 4.459 21.508 -6.078 3.317 -0.010 H13 E91 36 E91 H14 H14 H 0 1 N N N 22.264 6.777 20.766 -3.623 3.167 -0.003 H14 E91 37 E91 H15 H15 H 0 1 N N N 23.137 7.756 18.891 1.786 -0.879 -0.004 H15 E91 38 E91 H16 H16 H 0 1 N N N 24.255 6.942 16.859 4.050 -1.806 -0.018 H16 E91 39 # 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 E91 O01 C02 DOUB N N 1 E91 C02 O03 SING N N 2 E91 C02 C04 SING N N 3 E91 C05 C04 DOUB Y N 4 E91 C05 C06 SING Y N 5 E91 C04 C25 SING Y N 6 E91 C06 C07 DOUB Y N 7 E91 C25 C24 DOUB Y N 8 E91 C07 C24 SING Y N 9 E91 C07 C08 SING N N 10 E91 C08 N09 DOUB N E 11 E91 N09 N10 SING N N 12 E91 N10 C11 DOUB N N 13 E91 C22 C21 DOUB Y N 14 E91 C22 C23 SING Y N 15 E91 C21 C20 SING Y N 16 E91 C11 C23 SING N N 17 E91 C11 C12 SING N N 18 E91 C23 C18 DOUB Y N 19 E91 C20 C19 DOUB Y N 20 E91 C12 C13 SING Y N 21 E91 C12 C17 DOUB Y N 22 E91 C18 C19 SING Y N 23 E91 C18 C17 SING N N 24 E91 C13 C14 DOUB Y N 25 E91 C17 C16 SING Y N 26 E91 C14 C15 SING Y N 27 E91 C16 C15 DOUB Y N 28 E91 O03 H1 SING N N 29 E91 C05 H2 SING N N 30 E91 C06 H3 SING N N 31 E91 C08 H4 SING N N 32 E91 C13 H6 SING N N 33 E91 C14 H7 SING N N 34 E91 C15 H8 SING N N 35 E91 C16 H10 SING N N 36 E91 C19 H11 SING N N 37 E91 C20 H12 SING N N 38 E91 C21 H13 SING N N 39 E91 C22 H14 SING N N 40 E91 C24 H15 SING N N 41 E91 C25 H16 SING N N 42 # 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 E91 SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)\C=N\N=C4/c2ccccc2c3c4cccc3" E91 InChI InChI 1.03 "InChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+" E91 InChIKey InChI 1.03 UDYNXPSETJWNEU-LPYMAVHISA-N E91 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)\C=N\N=C2c3ccccc3c4ccccc24" E91 SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)C=NN=C2c3ccccc3c4ccccc24" E91 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)-c3ccccc3C2=N/N=C/c4ccc(cc4)C(=O)O" E91 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)-c3ccccc3C2=NN=Cc4ccc(cc4)C(=O)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 E91 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid" E91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E91 "Create component" 2014-10-20 RCSB E91 "Initial release" 2014-12-17 RCSB #