data_4PG # _chem_comp.id 4PG _chem_comp.name "1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-29 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 253.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4PG _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 2R2W _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 4PG C1 C1 C 0 1 N N N 33.874 4.645 27.885 -5.291 0.072 0.310 C1 4PG 1 4PG C2 C2 C 0 1 Y N N 31.933 5.977 28.441 -3.015 -0.373 -0.320 C2 4PG 2 4PG C3 C3 C 0 1 Y N N 31.321 5.185 29.466 -2.440 0.327 0.732 C3 4PG 3 4PG C7 C7 C 0 1 Y N N 31.176 6.999 27.813 -2.254 -0.686 -1.440 C7 4PG 4 4PG C8 C8 C 0 1 N N N 27.736 6.641 29.702 1.085 0.817 -0.526 C8 4PG 5 4PG C9 C9 C 0 1 N N N 27.080 7.925 29.218 1.954 -0.269 0.054 C9 4PG 6 4PG C10 C10 C 0 1 Y N N 27.147 9.239 30.001 3.415 -0.097 0.099 C10 4PG 7 4PG C11 C11 C 0 1 Y N N 26.504 10.407 29.482 4.000 1.074 -0.391 C11 4PG 8 4PG C12 C12 C 0 1 Y N N 26.554 11.640 30.192 5.370 1.227 -0.345 C12 4PG 9 4PG C13 C13 C 0 1 Y N N 27.248 11.722 31.437 6.165 0.225 0.184 C13 4PG 10 4PG C14 C14 C 0 1 Y N N 27.890 10.571 31.966 5.593 -0.937 0.670 C14 4PG 11 4PG C15 C15 C 0 1 Y N N 27.841 9.335 31.256 4.224 -1.103 0.637 C15 4PG 12 4PG N1 N1 N 0 1 N N N 33.244 5.769 28.074 -4.355 -0.767 -0.250 N1 4PG 13 4PG N2 N2 N 0 1 N N N 35.106 4.749 27.564 -4.934 1.345 0.688 N2 4PG 14 4PG N3 N3 N 0 1 N N N 33.376 3.469 28.004 -6.516 -0.339 0.478 N3 4PG 15 4PG C4 C4 C 0 1 Y N N 29.976 5.416 29.851 -1.115 0.710 0.663 C4 4PG 16 4PG C5 C5 C 0 1 Y N N 29.202 6.439 29.231 -0.360 0.398 -0.453 C5 4PG 17 4PG C6 C6 C 0 1 Y N N 29.819 7.234 28.199 -0.930 -0.299 -1.503 C6 4PG 18 4PG O1 O1 O 0 1 N N N 26.477 7.886 28.152 1.449 -1.283 0.485 O1 4PG 19 4PG H3 H3 H 0 1 N N N 31.889 4.405 29.950 -3.028 0.572 1.604 H3 4PG 20 4PG H7 H7 H 0 1 N N N 31.627 7.603 27.039 -2.699 -1.230 -2.260 H7 4PG 21 4PG H81 1H8 H 0 1 N N N 27.737 6.660 30.802 1.225 1.737 0.042 H81 4PG 22 4PG H82 2H8 H 0 1 N N N 27.154 5.812 29.273 1.362 0.987 -1.566 H82 4PG 23 4PG H11 H11 H 0 1 N N N 25.975 10.353 28.542 3.382 1.857 -0.804 H11 4PG 24 4PG H12 H12 H 0 1 N N N 26.066 12.515 29.788 5.824 2.132 -0.723 H12 4PG 25 4PG H13 H13 H 0 1 N N N 27.285 12.657 31.975 7.237 0.351 0.216 H13 4PG 26 4PG H14 H14 H 0 1 N N N 28.416 10.632 32.907 6.219 -1.715 1.081 H14 4PG 27 4PG H15 H15 H 0 1 N N N 28.330 8.463 31.665 3.779 -2.009 1.022 H15 4PG 28 4PG HN1 HN1 H 0 1 N N N 33.788 6.596 27.933 -4.624 -1.632 -0.597 HN1 4PG 29 4PG HN21 1HN2 H 0 0 N N N 35.535 3.854 27.443 -5.549 1.887 1.207 HN21 4PG 30 4PG HN22 2HN2 H 0 0 N N N 35.583 5.620 27.447 -4.068 1.701 0.436 HN22 4PG 31 4PG HN3 HN3 H 0 1 N N N 32.409 3.499 28.257 -6.769 -1.236 0.208 HN3 4PG 32 4PG H4 H4 H 0 1 N N N 29.532 4.808 30.625 -0.667 1.255 1.481 H4 4PG 33 4PG H6 H6 H 0 1 N N N 29.252 8.014 27.713 -0.338 -0.542 -2.374 H6 4PG 34 # 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 4PG N2 C1 SING N N 1 4PG C7 C6 DOUB Y N 2 4PG C7 C2 SING Y N 3 4PG C1 N3 DOUB N N 4 4PG C1 N1 SING N N 5 4PG N1 C2 SING N N 6 4PG O1 C9 DOUB N N 7 4PG C6 C5 SING Y N 8 4PG C2 C3 DOUB Y N 9 4PG C9 C8 SING N N 10 4PG C9 C10 SING N N 11 4PG C5 C8 SING N N 12 4PG C5 C4 DOUB Y N 13 4PG C3 C4 SING Y N 14 4PG C11 C10 DOUB Y N 15 4PG C11 C12 SING Y N 16 4PG C10 C15 SING Y N 17 4PG C12 C13 DOUB Y N 18 4PG C15 C14 DOUB Y N 19 4PG C13 C14 SING Y N 20 4PG C3 H3 SING N N 21 4PG C7 H7 SING N N 22 4PG C8 H81 SING N N 23 4PG C8 H82 SING N N 24 4PG C11 H11 SING N N 25 4PG C12 H12 SING N N 26 4PG C13 H13 SING N N 27 4PG C14 H14 SING N N 28 4PG C15 H15 SING N N 29 4PG N1 HN1 SING N N 30 4PG N2 HN21 SING N N 31 4PG N2 HN22 SING N N 32 4PG N3 HN3 SING N N 33 4PG C4 H4 SING N N 34 4PG C6 H6 SING N N 35 # 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 4PG SMILES ACDLabs 10.04 "O=C(c1ccccc1)Cc2ccc(NC(=[N@H])N)cc2" 4PG SMILES_CANONICAL CACTVS 3.341 "NC(=N)Nc1ccc(CC(=O)c2ccccc2)cc1" 4PG SMILES CACTVS 3.341 "NC(=N)Nc1ccc(CC(=O)c2ccccc2)cc1" 4PG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\Nc1ccc(cc1)CC(=O)c2ccccc2" 4PG SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)Nc1ccc(cc1)CC(=O)c2ccccc2" 4PG InChI InChI 1.03 "InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)" 4PG InChIKey InChI 1.03 MERNPSIIBFTCAI-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 4PG "SYSTEMATIC NAME" ACDLabs 10.04 "1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine" 4PG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(4-phenacylphenyl)guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4PG "Create component" 2007-08-29 RCSB 4PG "Modify aromatic_flag" 2011-06-04 RCSB 4PG "Modify descriptor" 2011-06-04 RCSB #