data_GP8 # _chem_comp.id GP8 _chem_comp.name "1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 346.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GP8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BJV _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 GP8 N1 N1 N 0 1 N N N -2.849 13.823 13.808 -1.581 0.596 7.696 N1 GP8 1 GP8 N2 N2 N 0 1 N N N -1.997 12.007 14.980 -2.403 -1.301 6.640 N2 GP8 2 GP8 C1 C1 C 0 1 N N N -2.323 13.313 14.928 -1.592 -0.281 6.634 C1 GP8 3 GP8 C2 C2 C 0 1 Y N N -1.864 14.166 15.964 -0.683 -0.066 5.487 C2 GP8 4 GP8 C3 C3 C 0 1 Y N N -1.898 15.564 15.827 -0.693 -0.955 4.411 C3 GP8 5 GP8 C4 C4 C 0 1 Y N N -1.502 16.410 16.865 0.154 -0.752 3.344 C4 GP8 6 GP8 C5 C5 C 0 1 Y N N -1.056 15.870 18.080 1.020 0.336 3.339 C5 GP8 7 GP8 C6 C6 C 0 1 Y N N -1.004 14.481 18.252 1.031 1.223 4.410 C6 GP8 8 GP8 C7 C7 C 0 1 Y N N -1.404 13.653 17.199 0.182 1.028 5.477 C7 GP8 9 GP8 N3 N3 N 0 1 N N N -0.674 16.687 19.084 1.878 0.539 2.257 N3 GP8 10 GP8 C8 C8 C 0 1 N N N 0.259 17.646 19.003 1.490 0.189 1.015 C8 GP8 11 GP8 O1 O1 O 0 1 N N N 0.829 17.930 17.932 0.356 -0.203 0.820 O1 GP8 12 GP8 N4 N4 N 0 1 N N N 0.570 18.281 20.130 2.359 0.275 -0.011 N4 GP8 13 GP8 C9 C9 C 0 1 Y N N 1.449 19.274 20.258 1.928 0.010 -1.318 C9 GP8 14 GP8 C10 C10 C 0 1 Y N N 1.031 20.401 20.965 0.632 0.328 -1.699 C10 GP8 15 GP8 C11 C11 C 0 1 Y N N 1.963 21.413 21.197 0.208 0.068 -2.987 C11 GP8 16 GP8 C12 C12 C 0 1 Y N N 3.283 21.290 20.724 1.077 -0.511 -3.900 C12 GP8 17 GP8 C13 C13 C 0 1 Y N N 3.667 20.137 20.025 2.373 -0.828 -3.520 C13 GP8 18 GP8 C14 C14 C 0 1 Y N N 2.744 19.112 19.782 2.799 -0.564 -2.234 C14 GP8 19 GP8 O2 O2 O 0 1 N N N 4.200 22.281 20.926 0.659 -0.767 -5.168 O2 GP8 20 GP8 C15 C15 C 0 1 Y N N 4.756 22.743 22.083 -0.591 -0.249 -5.282 C15 GP8 21 GP8 C16 C16 C 0 1 Y N N 5.795 23.673 21.985 -0.764 1.068 -5.680 C16 GP8 22 GP8 C17 C17 C 0 1 Y N N 6.392 24.185 23.136 -2.037 1.592 -5.795 C17 GP8 23 GP8 C18 C18 C 0 1 Y N N 5.956 23.772 24.394 -3.139 0.805 -5.513 C18 GP8 24 GP8 C19 C19 C 0 1 Y N N 4.923 22.839 24.501 -2.969 -0.508 -5.116 C19 GP8 25 GP8 C20 C20 C 0 1 Y N N 4.320 22.323 23.351 -1.698 -1.039 -5.005 C20 GP8 26 GP8 HN11 1HN1 H 0 0 N N N -3.095 14.811 13.768 -0.975 1.353 7.693 HN11 GP8 27 GP8 HN12 2HN1 H 0 0 N N N -3.671 13.273 13.557 -2.178 0.455 8.448 HN12 GP8 28 GP8 HN2 HN2 H 0 1 N N N -2.730 11.298 14.940 -2.411 -1.919 5.892 HN2 GP8 29 GP8 H3 H3 H 0 1 N N N -2.244 16.009 14.879 -1.364 -1.801 4.414 H3 GP8 30 GP8 H4 H4 H 0 1 N N N -1.541 17.503 16.725 0.148 -1.440 2.511 H4 GP8 31 GP8 H6 H6 H 0 1 N N N -0.653 14.045 19.202 1.704 2.068 4.403 H6 GP8 32 GP8 H7 H7 H 0 1 N N N -1.355 12.561 17.347 0.191 1.718 6.308 H7 GP8 33 GP8 HN3 HN3 H 0 1 N N N -0.401 16.083 19.859 2.753 0.931 2.399 HN3 GP8 34 GP8 HN4 HN4 H 0 1 N N N 0.088 17.977 20.976 3.283 0.519 0.154 HN4 GP8 35 GP8 H10 H10 H 0 1 N N N -0.006 20.489 21.329 -0.044 0.779 -0.989 H10 GP8 36 GP8 H11 H11 H 0 1 N N N 1.655 22.312 21.755 -0.800 0.316 -3.284 H11 GP8 37 GP8 H13 H13 H 0 1 N N N 4.704 20.035 19.663 3.049 -1.279 -4.231 H13 GP8 38 GP8 H14 H14 H 0 1 N N N 3.029 18.200 19.230 3.808 -0.811 -1.937 H14 GP8 39 GP8 H16 H16 H 0 1 N N N 6.145 24.004 20.993 0.094 1.684 -5.899 H16 GP8 40 GP8 H17 H17 H 0 1 N N N 7.211 24.918 23.051 -2.173 2.618 -6.104 H17 GP8 41 GP8 H18 H18 H 0 1 N N N 6.427 24.182 25.302 -4.133 1.217 -5.603 H18 GP8 42 GP8 H19 H19 H 0 1 N N N 4.582 22.508 25.496 -3.831 -1.120 -4.896 H19 GP8 43 GP8 H20 H20 H 0 1 N N N 3.503 21.587 23.443 -1.567 -2.065 -4.695 H20 GP8 44 # 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 GP8 N1 C1 SING N N 1 GP8 N1 HN11 SING N N 2 GP8 N1 HN12 SING N N 3 GP8 N2 C1 DOUB N N 4 GP8 N2 HN2 SING N N 5 GP8 C1 C2 SING N N 6 GP8 C2 C3 DOUB Y N 7 GP8 C2 C7 SING Y N 8 GP8 C3 C4 SING Y N 9 GP8 C3 H3 SING N N 10 GP8 C4 C5 DOUB Y N 11 GP8 C4 H4 SING N N 12 GP8 C5 C6 SING Y N 13 GP8 C5 N3 SING N N 14 GP8 C6 C7 DOUB Y N 15 GP8 C6 H6 SING N N 16 GP8 C7 H7 SING N N 17 GP8 N3 C8 SING N N 18 GP8 N3 HN3 SING N N 19 GP8 C8 O1 DOUB N N 20 GP8 C8 N4 SING N N 21 GP8 N4 C9 SING N N 22 GP8 N4 HN4 SING N N 23 GP8 C9 C10 DOUB Y N 24 GP8 C9 C14 SING Y N 25 GP8 C10 C11 SING Y N 26 GP8 C10 H10 SING N N 27 GP8 C11 C12 DOUB Y N 28 GP8 C11 H11 SING N N 29 GP8 C12 C13 SING Y N 30 GP8 C12 O2 SING N N 31 GP8 C13 C14 DOUB Y N 32 GP8 C13 H13 SING N N 33 GP8 C14 H14 SING N N 34 GP8 O2 C15 SING N N 35 GP8 C15 C16 DOUB Y N 36 GP8 C15 C20 SING Y N 37 GP8 C16 C17 SING Y N 38 GP8 C16 H16 SING N N 39 GP8 C17 C18 DOUB Y N 40 GP8 C17 H17 SING N N 41 GP8 C18 C19 SING Y N 42 GP8 C18 H18 SING N N 43 GP8 C19 C20 DOUB Y N 44 GP8 C19 H19 SING N N 45 GP8 C20 H20 SING N N 46 # 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 GP8 SMILES ACDLabs 10.04 "O=C(Nc1ccc(C(=[N@H])N)cc1)Nc3ccc(Oc2ccccc2)cc3" GP8 SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1" GP8 SMILES CACTVS 3.341 "NC(=N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1" GP8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=N)N" GP8 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=N)N" GP8 InChI InChI 1.03 "InChI=1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)" GP8 InChIKey InChI 1.03 ZHCAYBOLUMAUQX-UHFFFAOYSA-N # 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 GP8 "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[(4-phenoxyphenyl)carbamoyl]amino}benzenecarboximidamide" GP8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(4-carbamimidoylphenyl)-3-(4-phenoxyphenyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GP8 "Create component" 1999-07-08 RCSB GP8 "Modify descriptor" 2011-06-04 RCSB #