data_5G6 # _chem_comp.id 5G6 _chem_comp.name "4,4'-(phenylcarbonimidoyl)diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 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 289.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5G6 _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 5DVV _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 5G6 O01 O1 O 0 1 N N N -9.128 -0.121 18.222 2.770 4.044 0.154 O01 5G6 1 5G6 C02 C1 C 0 1 Y N N -8.388 0.950 18.757 1.989 2.934 0.130 C02 5G6 2 5G6 C03 C2 C 0 1 Y N N -7.220 0.707 19.462 2.296 1.853 0.948 C03 5G6 3 5G6 C04 C3 C 0 1 Y N N -6.497 1.767 19.989 1.506 0.725 0.927 C04 5G6 4 5G6 C05 C4 C 0 1 Y N N -6.937 3.070 19.809 0.394 0.668 0.084 C05 5G6 5 5G6 C06 C5 C 0 1 N N N -6.143 4.223 20.393 -0.457 -0.539 0.059 C06 5G6 6 5G6 C07 C6 C 0 1 Y N N -4.706 4.446 19.976 -1.928 -0.406 0.039 C07 5G6 7 5G6 C08 C7 C 0 1 Y N N -3.808 5.010 20.871 -2.730 -1.530 -0.175 C08 5G6 8 5G6 C09 C8 C 0 1 Y N N -2.490 5.221 20.493 -4.102 -1.402 -0.193 C09 5G6 9 5G6 C10 C9 C 0 1 Y N N -2.072 4.869 19.218 -4.687 -0.157 0.001 C10 5G6 10 5G6 O11 O2 O 0 1 N N N -0.735 5.080 18.829 -6.039 -0.034 -0.017 O11 5G6 11 5G6 C12 C10 C 0 1 Y N N -2.972 4.307 18.326 -3.893 0.964 0.214 C12 5G6 12 5G6 C13 C11 C 0 1 Y N N -4.289 4.096 18.703 -2.521 0.843 0.239 C13 5G6 13 5G6 N14 N1 N 0 1 N N N -6.722 5.147 21.118 0.095 -1.732 0.055 N14 5G6 14 5G6 C15 C12 C 0 1 Y N N -7.896 4.914 21.884 1.450 -1.857 -0.060 C15 5G6 15 5G6 C16 C13 C 0 1 Y N N -8.954 5.805 21.789 2.115 -1.312 -1.162 C16 5G6 16 5G6 C17 C14 C 0 1 Y N N -10.107 5.597 22.528 3.483 -1.442 -1.272 C17 5G6 17 5G6 C18 C15 C 0 1 Y N N -10.204 4.496 23.363 4.198 -2.111 -0.294 C18 5G6 18 5G6 C19 C16 C 0 1 Y N N -9.148 3.603 23.459 3.547 -2.653 0.801 C19 5G6 19 5G6 C20 C17 C 0 1 Y N N -7.993 3.813 22.724 2.180 -2.525 0.927 C20 5G6 20 5G6 C21 C18 C 0 1 Y N N -8.107 3.309 19.104 0.088 1.757 -0.737 C21 5G6 21 5G6 C22 C19 C 0 1 Y N N -8.831 2.252 18.579 0.881 2.884 -0.706 C22 5G6 22 5G6 H1 H1 H 0 1 N N N -8.695 -0.941 18.429 3.500 4.024 -0.480 H1 5G6 23 5G6 H2 H2 H 0 1 N N N -6.873 -0.306 19.601 3.156 1.897 1.599 H2 5G6 24 5G6 H3 H3 H 0 1 N N N -5.589 1.577 20.541 1.746 -0.115 1.563 H3 5G6 25 5G6 H5 H5 H 0 1 N N N -4.135 5.285 21.863 -2.276 -2.498 -0.326 H5 5G6 26 5G6 H6 H6 H 0 1 N N N -1.791 5.659 21.190 -4.722 -2.270 -0.358 H6 5G6 27 5G6 H7 H7 H 0 1 N N N -0.253 5.469 19.549 -6.456 -0.146 0.848 H7 5G6 28 5G6 H8 H8 H 0 1 N N N -2.646 4.033 17.334 -4.352 1.929 0.368 H8 5G6 29 5G6 H9 H9 H 0 1 N N N -4.988 3.660 18.005 -1.905 1.714 0.404 H9 5G6 30 5G6 H11 H11 H 0 1 N N N -8.879 6.663 21.137 1.558 -0.791 -1.927 H11 5G6 31 5G6 H12 H12 H 0 1 N N N -10.930 6.293 22.453 3.998 -1.022 -2.123 H12 5G6 32 5G6 H13 H13 H 0 1 N N N -11.103 4.333 23.939 5.270 -2.210 -0.385 H13 5G6 33 5G6 H14 H14 H 0 1 N N N -9.226 2.743 24.107 4.112 -3.173 1.560 H14 5G6 34 5G6 H15 H15 H 0 1 N N N -7.168 3.120 22.804 1.674 -2.944 1.784 H15 5G6 35 5G6 H16 H16 H 0 1 N N N -8.454 4.322 18.964 -0.771 1.717 -1.390 H16 5G6 36 5G6 H17 H17 H 0 1 N N N -9.742 2.442 18.030 0.642 3.727 -1.337 H17 5G6 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 5G6 O01 C02 SING N N 1 5G6 C12 C13 DOUB Y N 2 5G6 C12 C10 SING Y N 3 5G6 C22 C02 DOUB Y N 4 5G6 C22 C21 SING Y N 5 5G6 C13 C07 SING Y N 6 5G6 C02 C03 SING Y N 7 5G6 O11 C10 SING N N 8 5G6 C21 C05 DOUB Y N 9 5G6 C10 C09 DOUB Y N 10 5G6 C03 C04 DOUB Y N 11 5G6 C05 C04 SING Y N 12 5G6 C05 C06 SING N N 13 5G6 C07 C06 SING N N 14 5G6 C07 C08 DOUB Y N 15 5G6 C06 N14 DOUB N N 16 5G6 C09 C08 SING Y N 17 5G6 N14 C15 SING N N 18 5G6 C16 C15 DOUB Y N 19 5G6 C16 C17 SING Y N 20 5G6 C15 C20 SING Y N 21 5G6 C17 C18 DOUB Y N 22 5G6 C20 C19 DOUB Y N 23 5G6 C18 C19 SING Y N 24 5G6 O01 H1 SING N N 25 5G6 C03 H2 SING N N 26 5G6 C04 H3 SING N N 27 5G6 C08 H5 SING N N 28 5G6 C09 H6 SING N N 29 5G6 O11 H7 SING N N 30 5G6 C12 H8 SING N N 31 5G6 C13 H9 SING N N 32 5G6 C16 H11 SING N N 33 5G6 C17 H12 SING N N 34 5G6 C18 H13 SING N N 35 5G6 C19 H14 SING N N 36 5G6 C20 H15 SING N N 37 5G6 C21 H16 SING N N 38 5G6 C22 H17 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 5G6 SMILES ACDLabs 12.01 "Oc3ccc(\C(=N/c1ccccc1)c2ccc(O)cc2)cc3" 5G6 InChI InChI 1.03 "InChI=1S/C19H15NO2/c21-17-10-6-14(7-11-17)19(15-8-12-18(22)13-9-15)20-16-4-2-1-3-5-16/h1-13,21-22H" 5G6 InChIKey InChI 1.03 MGFIKZPNBCCIOL-UHFFFAOYSA-N 5G6 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(=Nc2ccccc2)c3ccc(O)cc3" 5G6 SMILES CACTVS 3.385 "Oc1ccc(cc1)C(=Nc2ccccc2)c3ccc(O)cc3" 5G6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)N=C(c2ccc(cc2)O)c3ccc(cc3)O" 5G6 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)N=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 5G6 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(phenylcarbonimidoyl)diphenol" 5G6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[C-(4-hydroxyphenyl)-N-phenyl-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 5G6 "Create component" 2015-09-22 RCSB 5G6 "Initial release" 2016-05-04 RCSB #