data_FD7 # _chem_comp.id FD7 _chem_comp.name "N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-23 _chem_comp.pdbx_modified_date 2019-02-01 _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 262.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FD7 _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 6CT5 _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 FD7 C10 C1 C 0 1 Y N N -12.423 -42.156 -12.494 1.874 0.185 0.253 C10 FD7 1 FD7 C12 C2 C 0 1 N N N -10.032 -41.957 -11.848 -0.500 0.086 0.124 C12 FD7 2 FD7 C14 C3 C 0 1 N N N -7.597 -41.592 -11.533 -2.851 0.032 -0.111 C14 FD7 3 FD7 C16 C4 C 0 1 N N N -5.118 -41.024 -11.651 -5.295 -0.046 -0.373 C16 FD7 4 FD7 C17 C5 C 0 1 N N N -4.010 -40.676 -12.643 -6.528 0.682 0.167 C17 FD7 5 FD7 C01 C6 C 0 1 N N N -12.191 -44.600 -14.846 2.546 3.313 0.685 C01 FD7 6 FD7 C02 C7 C 0 1 N N N -12.077 -44.534 -13.313 2.316 2.505 -0.594 C02 FD7 7 FD7 C03 C8 C 0 1 Y N N -12.980 -43.438 -12.717 2.739 1.076 -0.369 C03 FD7 8 FD7 C04 C9 C 0 1 Y N N -14.300 -43.647 -12.362 3.987 0.651 -0.781 C04 FD7 9 FD7 C05 C10 C 0 1 Y N N -15.014 -42.592 -11.796 4.376 -0.659 -0.574 C05 FD7 10 FD7 C06 C11 C 0 1 Y N N -14.456 -41.296 -11.582 3.517 -1.549 0.045 C06 FD7 11 FD7 C07 C12 C 0 1 Y N N -13.123 -41.101 -11.928 2.267 -1.130 0.459 C07 FD7 12 FD7 C08 C13 C 0 1 N N N -12.428 -39.745 -11.769 1.332 -2.101 1.133 C08 FD7 13 FD7 C09 C14 C 0 1 N N N -12.588 -39.122 -10.411 0.843 -3.131 0.112 C09 FD7 14 FD7 N11 N1 N 0 1 N N N -11.048 -41.835 -12.845 0.611 0.614 0.676 N11 FD7 15 FD7 N13 N2 N 0 1 N N N -8.790 -41.526 -12.359 -1.713 0.572 0.455 N13 FD7 16 FD7 N15 N3 N 0 1 N N N -6.493 -41.093 -12.297 -4.087 0.528 0.226 N15 FD7 17 FD7 N18 N4 N 0 1 N N N -7.565 -42.021 -10.311 -2.752 -0.948 -0.963 N18 FD7 18 FD7 O19 O1 O 0 1 N N N -10.184 -42.373 -10.772 -0.408 -0.828 -0.671 O19 FD7 19 FD7 H1 H1 H 0 1 N N N -4.892 -42.002 -11.202 -5.358 -1.104 -0.121 H1 FD7 20 FD7 H2 H2 H 0 1 N N N -5.138 -40.255 -10.864 -5.252 0.068 -1.457 H2 FD7 21 FD7 H3 H3 H 0 1 N N N -3.044 -40.641 -12.118 -6.571 0.568 1.250 H3 FD7 22 FD7 H4 H4 H 0 1 N N N -3.971 -41.441 -13.432 -6.464 1.740 -0.085 H4 FD7 23 FD7 H5 H5 H 0 1 N N N -4.217 -39.694 -13.094 -7.426 0.255 -0.279 H5 FD7 24 FD7 H6 H6 H 0 1 N N N -11.532 -45.393 -15.229 2.160 4.323 0.551 H6 FD7 25 FD7 H7 H7 H 0 1 N N N -13.231 -44.820 -15.127 2.029 2.833 1.515 H7 FD7 26 FD7 H8 H8 H 0 1 N N N -11.891 -43.634 -15.278 3.614 3.357 0.899 H8 FD7 27 FD7 H9 H9 H 0 1 N N N -12.373 -45.506 -12.892 1.258 2.534 -0.857 H9 FD7 28 FD7 H10 H10 H 0 1 N N N -11.032 -44.320 -13.043 2.904 2.934 -1.406 H10 FD7 29 FD7 H11 H11 H 0 1 N N N -14.768 -44.607 -12.520 4.660 1.344 -1.265 H11 FD7 30 FD7 H12 H12 H 0 1 N N N -16.040 -42.764 -11.505 5.352 -0.989 -0.897 H12 FD7 31 FD7 H13 H13 H 0 1 N N N -15.048 -40.494 -11.166 3.823 -2.572 0.204 H13 FD7 32 FD7 H14 H14 H 0 1 N N N -11.354 -39.884 -11.959 1.857 -2.611 1.940 H14 FD7 33 FD7 H15 H15 H 0 1 N N N -12.846 -39.054 -12.516 0.478 -1.559 1.540 H15 FD7 34 FD7 H16 H16 H 0 1 N N N -12.061 -38.157 -10.385 0.413 -2.615 -0.747 H16 FD7 35 FD7 H17 H17 H 0 1 N N N -13.657 -38.961 -10.205 1.682 -3.744 -0.215 H17 FD7 36 FD7 H18 H18 H 0 1 N N N -12.164 -39.792 -9.648 0.086 -3.766 0.571 H18 FD7 37 FD7 H19 H19 H 0 1 N N N -10.818 -41.534 -13.770 0.535 1.291 1.367 H19 FD7 38 FD7 H20 H20 H 0 1 N N N -8.731 -41.174 -13.293 -1.786 1.302 1.089 H20 FD7 39 FD7 H21 H21 H 0 1 N N N -6.625 -40.794 -13.242 -4.161 1.258 0.861 H21 FD7 40 FD7 H22 H22 H 0 1 N N N -6.646 -41.971 -9.921 -3.551 -1.328 -1.360 H22 FD7 41 # 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 FD7 C01 C02 SING N N 1 FD7 C02 C03 SING N N 2 FD7 N11 C10 SING N N 3 FD7 N11 C12 SING N N 4 FD7 C03 C10 DOUB Y N 5 FD7 C03 C04 SING Y N 6 FD7 C17 C16 SING N N 7 FD7 C10 C07 SING Y N 8 FD7 C04 C05 DOUB Y N 9 FD7 N13 C12 SING N N 10 FD7 N13 C14 SING N N 11 FD7 N15 C16 SING N N 12 FD7 N15 C14 SING N N 13 FD7 C07 C08 SING N N 14 FD7 C07 C06 DOUB Y N 15 FD7 C12 O19 DOUB N N 16 FD7 C05 C06 SING Y N 17 FD7 C08 C09 SING N N 18 FD7 C14 N18 DOUB N N 19 FD7 C16 H1 SING N N 20 FD7 C16 H2 SING N N 21 FD7 C17 H3 SING N N 22 FD7 C17 H4 SING N N 23 FD7 C17 H5 SING N N 24 FD7 C01 H6 SING N N 25 FD7 C01 H7 SING N N 26 FD7 C01 H8 SING N N 27 FD7 C02 H9 SING N N 28 FD7 C02 H10 SING N N 29 FD7 C04 H11 SING N N 30 FD7 C05 H12 SING N N 31 FD7 C06 H13 SING N N 32 FD7 C08 H14 SING N N 33 FD7 C08 H15 SING N N 34 FD7 C09 H16 SING N N 35 FD7 C09 H17 SING N N 36 FD7 C09 H18 SING N N 37 FD7 N11 H19 SING N N 38 FD7 N13 H20 SING N N 39 FD7 N15 H21 SING N N 40 FD7 N18 H22 SING N N 41 # 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 FD7 SMILES ACDLabs 12.01 "c1(c(cccc1CC)CC)NC(=O)N/C(=N)NCC" FD7 InChI InChI 1.03 "InChI=1S/C14H22N4O/c1-4-10-8-7-9-11(5-2)12(10)17-14(19)18-13(15)16-6-3/h7-9H,4-6H2,1-3H3,(H4,15,16,17,18,19)" FD7 InChIKey InChI 1.03 VHGRQUGTHVVVTE-UHFFFAOYSA-N FD7 SMILES_CANONICAL CACTVS 3.385 "CCNC(=N)NC(=O)Nc1c(CC)cccc1CC" FD7 SMILES CACTVS 3.385 "CCNC(=N)NC(=O)Nc1c(CC)cccc1CC" FD7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/NCC)\NC(=O)Nc1c(cccc1CC)CC" FD7 SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cccc(c1NC(=O)NC(=N)NCC)CC" # 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 FD7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea" FD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2,6-diethylphenyl)-3-(~{N}-ethylcarbamimidoyl)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 FD7 "Create component" 2018-03-23 RCSB FD7 "Initial release" 2019-02-06 RCSB #