data_5G7 # _chem_comp.id 5G7 _chem_comp.name "4,4'-[(2-methylphenyl)carbonimidoyl]diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-22 _chem_comp.pdbx_modified_date 2016-04-29 _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 303.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5G7 _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 5DVS _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 5G7 O01 O1 O 0 1 N N N -16.304 -24.045 0.171 -6.104 -0.179 -0.007 O01 5G7 1 5G7 C02 C1 C 0 1 Y N N -16.961 -24.487 -0.991 -4.747 -0.234 0.006 C02 5G7 2 5G7 C03 C2 C 0 1 Y N N -16.222 -24.792 -2.124 -4.106 -1.424 0.329 C03 5G7 3 5G7 C04 C3 C 0 1 Y N N -16.865 -25.228 -3.270 -2.730 -1.484 0.344 C04 5G7 4 5G7 C05 C4 C 0 1 Y N N -18.342 -24.617 -1.003 -4.004 0.897 -0.308 C05 5G7 5 5G7 C06 C5 C 0 1 Y N N -18.986 -25.055 -2.151 -2.628 0.845 -0.295 C06 5G7 6 5G7 C07 C6 C 0 1 Y N N -18.245 -25.362 -3.286 -1.979 -0.347 0.034 C07 5G7 7 5G7 C08 C7 C 0 1 N N N -18.927 -25.837 -4.554 -0.503 -0.407 0.050 C08 5G7 8 5G7 C09 C8 C 0 1 Y N N -20.377 -25.447 -4.773 0.288 0.835 -0.064 C09 5G7 9 5G7 C10 C9 C 0 1 Y N N -21.357 -26.427 -4.837 1.401 0.881 -0.907 C10 5G7 10 5G7 C11 C10 C 0 1 Y N N -22.684 -26.070 -5.034 2.136 2.042 -1.012 C11 5G7 11 5G7 C12 C11 C 0 1 Y N N -23.031 -24.734 -5.165 1.772 3.165 -0.280 C12 5G7 12 5G7 O13 O2 O 0 1 N N N -24.376 -24.373 -5.364 2.501 4.306 -0.382 O13 5G7 13 5G7 C14 C12 C 0 1 Y N N -22.052 -23.754 -5.102 0.665 3.124 0.559 C14 5G7 14 5G7 C15 C13 C 0 1 Y N N -20.725 -24.111 -4.905 -0.078 1.969 0.665 C15 5G7 15 5G7 N16 N1 N 0 1 N N N -18.146 -26.158 -5.563 0.106 -1.566 0.166 N16 5G7 16 5G7 C17 C14 C 0 1 Y N N -18.600 -26.692 -6.804 1.462 -1.612 0.324 C17 5G7 17 5G7 C18 C15 C 0 1 Y N N -18.344 -28.020 -7.115 2.241 -2.409 -0.519 C18 5G7 18 5G7 C19 C16 C 0 1 N N N -17.608 -28.900 -6.132 1.587 -3.222 -1.607 C19 5G7 19 5G7 C20 C17 C 0 1 Y N N -18.769 -28.547 -8.327 3.609 -2.450 -0.354 C20 5G7 20 5G7 C21 C18 C 0 1 Y N N -19.444 -27.748 -9.237 4.212 -1.705 0.645 C21 5G7 21 5G7 C22 C19 C 0 1 Y N N -19.694 -26.419 -8.931 3.447 -0.913 1.484 C22 5G7 22 5G7 C23 C20 C 0 1 Y N N -19.267 -25.891 -7.719 2.078 -0.857 1.326 C23 5G7 23 5G7 H1 H1 H 0 1 N N N -16.944 -23.879 0.853 -6.496 0.069 0.841 H1 5G7 24 5G7 H2 H2 H 0 1 N N N -15.147 -24.690 -2.113 -4.687 -2.302 0.568 H2 5G7 25 5G7 H3 H3 H 0 1 N N N -16.290 -25.464 -4.153 -2.232 -2.409 0.596 H3 5G7 26 5G7 H4 H4 H 0 1 N N N -18.915 -24.377 -0.120 -4.507 1.819 -0.563 H4 5G7 27 5G7 H5 H5 H 0 1 N N N -20.061 -25.157 -2.163 -2.051 1.725 -0.540 H5 5G7 28 5G7 H7 H7 H 0 1 N N N -21.087 -27.468 -4.734 1.686 0.008 -1.476 H7 5G7 29 5G7 H8 H8 H 0 1 N N N -23.446 -26.833 -5.085 2.997 2.078 -1.663 H8 5G7 30 5G7 H9 H9 H 0 1 N N N -24.915 -25.155 -5.383 3.228 4.366 0.254 H9 5G7 31 5G7 H10 H10 H 0 1 N N N -22.322 -22.713 -5.206 0.385 3.999 1.126 H10 5G7 32 5G7 H11 H11 H 0 1 N N N -19.963 -23.348 -4.854 -0.938 1.937 1.318 H11 5G7 33 5G7 H13 H13 H 0 1 N N N -16.527 -28.842 -6.325 1.532 -2.629 -2.520 H13 5G7 34 5G7 H14 H14 H 0 1 N N N -17.816 -28.559 -5.107 2.175 -4.121 -1.792 H14 5G7 35 5G7 H15 H15 H 0 1 N N N -17.945 -29.941 -6.248 0.581 -3.503 -1.296 H15 5G7 36 5G7 H16 H16 H 0 1 N N N -18.573 -29.583 -8.562 4.212 -3.066 -1.005 H16 5G7 37 5G7 H17 H17 H 0 1 N N N -19.774 -28.159 -10.180 5.283 -1.745 0.773 H17 5G7 38 5G7 H18 H18 H 0 1 N N N -20.221 -25.793 -9.636 3.924 -0.334 2.261 H18 5G7 39 5G7 H19 H19 H 0 1 N N N -19.455 -24.853 -7.488 1.483 -0.238 1.982 H19 5G7 40 # 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 5G7 C21 C22 DOUB Y N 1 5G7 C21 C20 SING Y N 2 5G7 C22 C23 SING Y N 3 5G7 C20 C18 DOUB Y N 4 5G7 C23 C17 DOUB Y N 5 5G7 C18 C17 SING Y N 6 5G7 C18 C19 SING N N 7 5G7 C17 N16 SING N N 8 5G7 N16 C08 DOUB N N 9 5G7 O13 C12 SING N N 10 5G7 C12 C14 DOUB Y N 11 5G7 C12 C11 SING Y N 12 5G7 C14 C15 SING Y N 13 5G7 C11 C10 DOUB Y N 14 5G7 C15 C09 DOUB Y N 15 5G7 C10 C09 SING Y N 16 5G7 C09 C08 SING N N 17 5G7 C08 C07 SING N N 18 5G7 C07 C04 DOUB Y N 19 5G7 C07 C06 SING Y N 20 5G7 C04 C03 SING Y N 21 5G7 C06 C05 DOUB Y N 22 5G7 C03 C02 DOUB Y N 23 5G7 C05 C02 SING Y N 24 5G7 C02 O01 SING N N 25 5G7 O01 H1 SING N N 26 5G7 C03 H2 SING N N 27 5G7 C04 H3 SING N N 28 5G7 C05 H4 SING N N 29 5G7 C06 H5 SING N N 30 5G7 C10 H7 SING N N 31 5G7 C11 H8 SING N N 32 5G7 O13 H9 SING N N 33 5G7 C14 H10 SING N N 34 5G7 C15 H11 SING N N 35 5G7 C19 H13 SING N N 36 5G7 C19 H14 SING N N 37 5G7 C19 H15 SING N N 38 5G7 C20 H16 SING N N 39 5G7 C21 H17 SING N N 40 5G7 C22 H18 SING N N 41 5G7 C23 H19 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 5G7 SMILES ACDLabs 12.01 "Oc1ccc(cc1)/C(c2ccc(cc2)O)=N/c3c(C)cccc3" 5G7 InChI InChI 1.03 "InChI=1S/C20H17NO2/c1-14-4-2-3-5-19(14)21-20(15-6-10-17(22)11-7-15)16-8-12-18(23)13-9-16/h2-13,22-23H,1H3" 5G7 InChIKey InChI 1.03 NPBTTYXOISVXOO-UHFFFAOYSA-N 5G7 SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3" 5G7 SMILES CACTVS 3.385 "Cc1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3" 5G7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccccc1N=C(c2ccc(cc2)O)c3ccc(cc3)O" 5G7 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccccc1N=C(c2ccc(cc2)O)c3ccc(cc3)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 5G7 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[(2-methylphenyl)carbonimidoyl]diphenol" 5G7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[C-(4-hydroxyphenyl)-N-(2-methylphenyl)carbonimidoyl]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 5G7 "Create component" 2015-09-22 RCSB 5G7 "Initial release" 2016-05-04 RCSB #