data_5G5 # _chem_comp.id 5G5 _chem_comp.name "4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 Cl 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 323.773 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5G5 _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 5DWE _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 5G5 CL1 CL1 CL 0 0 N N N -17.626 -30.382 -6.237 -1.716 3.186 1.281 CL1 5G5 1 5G5 C01 C1 C 0 1 Y N N -18.366 -29.395 -7.108 -2.344 2.045 0.134 C01 5G5 2 5G5 C02 C2 C 0 1 Y N N -18.745 -29.816 -8.359 -3.704 1.952 -0.077 C02 5G5 3 5G5 C03 C3 C 0 1 Y N N -19.396 -28.965 -9.208 -4.206 1.046 -0.995 C03 5G5 4 5G5 C04 C4 C 0 1 Y N N -19.680 -27.687 -8.824 -3.349 0.226 -1.707 C04 5G5 5 5G5 C05 C5 C 0 1 Y N N -19.295 -27.260 -7.576 -1.986 0.307 -1.508 C05 5G5 6 5G5 C06 C6 C 0 1 Y N N -18.663 -28.102 -6.722 -1.471 1.219 -0.583 C06 5G5 7 5G5 N01 N1 N 0 1 N N N -18.260 -27.701 -5.550 -0.123 1.308 -0.385 N01 5G5 8 5G5 C07 C7 C 0 1 N N N -18.952 -26.910 -4.721 0.580 0.222 -0.155 C07 5G5 9 5G5 C08 C8 C 0 1 Y N N -18.310 -26.528 -3.540 -0.105 -1.069 0.062 C08 5G5 10 5G5 C09 C9 C 0 1 Y N N -16.940 -26.564 -3.448 -1.170 -1.155 0.962 C09 5G5 11 5G5 C10 C10 C 0 1 Y N N -16.294 -26.174 -2.295 -1.805 -2.361 1.162 C10 5G5 12 5G5 C11 C11 C 0 1 Y N N -17.013 -25.760 -1.194 -1.388 -3.491 0.469 C11 5G5 13 5G5 O01 O1 O 0 1 N N N -16.403 -25.406 -0.081 -2.017 -4.678 0.669 O01 5G5 14 5G5 C12 C12 C 0 1 Y N N -18.377 -25.714 -1.263 -0.330 -3.410 -0.427 C12 5G5 15 5G5 C13 C13 C 0 1 Y N N -19.012 -26.094 -2.435 0.307 -2.207 -0.637 C13 5G5 16 5G5 C14 C14 C 0 1 Y N N -20.302 -26.595 -4.890 2.055 0.292 -0.113 C14 5G5 17 5G5 C15 C15 C 0 1 Y N N -21.243 -27.556 -5.067 2.798 -0.822 0.285 C15 5G5 18 5G5 C16 C16 C 0 1 Y N N -22.578 -27.263 -5.195 4.174 -0.754 0.317 C16 5G5 19 5G5 C17 C17 C 0 1 Y N N -23.005 -25.973 -5.139 4.822 0.420 -0.045 C17 5G5 20 5G5 O02 O2 O 0 1 N N N -24.296 -25.684 -5.263 6.178 0.483 -0.012 O02 5G5 21 5G5 C18 C18 C 0 1 Y N N -22.078 -24.992 -4.950 4.087 1.531 -0.441 C18 5G5 22 5G5 C19 C19 C 0 1 Y N N -20.748 -25.310 -4.816 2.711 1.471 -0.476 C19 5G5 23 5G5 H1 H1 H 0 1 N N N -18.527 -30.826 -8.674 -4.380 2.589 0.476 H1 5G5 24 5G5 H2 H2 H 0 1 N N N -19.688 -29.307 -10.190 -5.272 0.978 -1.155 H2 5G5 25 5G5 H3 H3 H 0 1 N N N -20.201 -27.019 -9.493 -3.748 -0.479 -2.421 H3 5G5 26 5G5 H4 H4 H 0 1 N N N -19.498 -26.244 -7.272 -1.319 -0.334 -2.065 H4 5G5 27 5G5 H5 H5 H 0 1 N N N -16.360 -26.904 -4.293 -1.494 -0.277 1.502 H5 5G5 28 5G5 H6 H6 H 0 1 N N N -15.215 -26.193 -2.253 -2.629 -2.428 1.858 H6 5G5 29 5G5 H7 H7 H 0 1 N N N -17.049 -25.151 0.567 -2.765 -4.831 0.076 H7 5G5 30 5G5 H8 H8 H 0 1 N N N -18.955 -25.385 -0.412 -0.009 -4.291 -0.964 H8 5G5 31 5G5 H9 H9 H 0 1 N N N -20.090 -26.049 -2.484 1.127 -2.144 -1.337 H9 5G5 32 5G5 H10 H10 H 0 1 N N N -20.931 -28.589 -5.109 2.295 -1.735 0.567 H10 5G5 33 5G5 H11 H11 H 0 1 N N N -23.292 -28.060 -5.341 4.749 -1.615 0.624 H11 5G5 34 5G5 H12 H12 H 0 1 N N N -24.418 -24.744 -5.201 6.604 0.224 -0.841 H12 5G5 35 5G5 H13 H13 H 0 1 N N N -22.390 -23.959 -4.905 4.594 2.441 -0.722 H13 5G5 36 5G5 H14 H14 H 0 1 N N N -20.035 -24.517 -4.647 2.140 2.333 -0.789 H14 5G5 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 5G5 C03 C04 DOUB Y N 1 5G5 C03 C02 SING Y N 2 5G5 C04 C05 SING Y N 3 5G5 C02 C01 DOUB Y N 4 5G5 C05 C06 DOUB Y N 5 5G5 C01 C06 SING Y N 6 5G5 C01 CL1 SING N N 7 5G5 C06 N01 SING N N 8 5G5 N01 C07 DOUB N N 9 5G5 O02 C17 SING N N 10 5G5 C16 C17 DOUB Y N 11 5G5 C16 C15 SING Y N 12 5G5 C17 C18 SING Y N 13 5G5 C15 C14 DOUB Y N 14 5G5 C18 C19 DOUB Y N 15 5G5 C14 C19 SING Y N 16 5G5 C14 C07 SING N N 17 5G5 C07 C08 SING N N 18 5G5 C08 C09 DOUB Y N 19 5G5 C08 C13 SING Y N 20 5G5 C09 C10 SING Y N 21 5G5 C13 C12 DOUB Y N 22 5G5 C10 C11 DOUB Y N 23 5G5 C12 C11 SING Y N 24 5G5 C11 O01 SING N N 25 5G5 C02 H1 SING N N 26 5G5 C03 H2 SING N N 27 5G5 C04 H3 SING N N 28 5G5 C05 H4 SING N N 29 5G5 C09 H5 SING N N 30 5G5 C10 H6 SING N N 31 5G5 O01 H7 SING N N 32 5G5 C12 H8 SING N N 33 5G5 C13 H9 SING N N 34 5G5 C15 H10 SING N N 35 5G5 C16 H11 SING N N 36 5G5 O02 H12 SING N N 37 5G5 C18 H13 SING N N 38 5G5 C19 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 5G5 SMILES ACDLabs 12.01 "Clc1c(cccc1)\N=C(\c2ccc(O)cc2)c3ccc(cc3)O" 5G5 InChI InChI 1.03 "InChI=1S/C19H14ClNO2/c20-17-3-1-2-4-18(17)21-19(13-5-9-15(22)10-6-13)14-7-11-16(23)12-8-14/h1-12,22-23H" 5G5 InChIKey InChI 1.03 KCIOZMOTULBIRT-UHFFFAOYSA-N 5G5 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(=Nc2ccccc2Cl)c3ccc(O)cc3" 5G5 SMILES CACTVS 3.385 "Oc1ccc(cc1)C(=Nc2ccccc2Cl)c3ccc(O)cc3" 5G5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)N=C(c2ccc(cc2)O)c3ccc(cc3)O)Cl" 5G5 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)N=C(c2ccc(cc2)O)c3ccc(cc3)O)Cl" # 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 5G5 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol" 5G5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[N-(2-chlorophenyl)-C-(4-hydroxyphenyl)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 5G5 "Create component" 2015-09-22 RCSB 5G5 "Initial release" 2016-05-04 RCSB #