data_W9L # _chem_comp.id W9L _chem_comp.name 1-ethyl-3-naphthalen-1-ylurea _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-09 _chem_comp.pdbx_modified_date 2014-09-26 _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 214.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W9L _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 4C4Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 W9L C1 C1 C 0 1 N N N 11.209 -16.392 45.571 2.088 0.086 -0.051 C1 W9L 1 W9L N1 N1 N 0 1 N N N 10.987 -17.380 44.569 0.902 -0.441 0.313 N1 W9L 2 W9L O1 O1 O 0 1 N N N 12.291 -16.253 46.145 2.132 1.190 -0.560 O1 W9L 3 W9L C2 C2 C 0 1 Y N N 11.962 -18.321 44.090 -0.262 0.325 0.215 C2 W9L 4 W9L N2 N2 N 0 1 N N N 10.089 -15.583 45.866 3.225 -0.607 0.154 N2 W9L 5 W9L C3 C3 C 0 1 Y N N 11.649 -19.749 44.081 -1.518 -0.304 0.082 C3 W9L 6 W9L C4 C4 C 0 1 Y N N 12.642 -20.655 43.556 -2.686 0.493 -0.015 C4 W9L 7 W9L C5 C5 C 0 1 Y N N 13.883 -20.151 43.047 -2.573 1.893 0.021 C5 W9L 8 W9L C6 C6 C 0 1 Y N N 14.136 -18.796 43.048 -1.347 2.473 0.149 C6 W9L 9 W9L C7 C7 C 0 1 Y N N 13.170 -17.871 43.549 -0.194 1.701 0.252 C7 W9L 10 W9L C8 C8 C 0 1 N N N 10.142 -14.506 46.883 4.514 -0.034 -0.242 C8 W9L 11 W9L C9 C9 C 0 1 N N N 9.455 -13.280 46.372 5.635 -1.018 0.098 C9 W9L 12 W9L C11 C11 C 0 1 Y N N 11.200 -22.573 44.035 -4.010 -1.492 -0.179 C11 W9L 13 W9L C12 C12 C 0 1 Y N N 10.205 -21.682 44.552 -2.861 -2.275 -0.084 C12 W9L 14 W9L C40 C40 C 0 1 Y N N 10.424 -20.311 44.592 -1.633 -1.702 0.045 C40 W9L 15 W9L C80 C80 C 0 1 Y N N 12.387 -22.071 43.538 -3.937 -0.133 -0.147 C80 W9L 16 W9L HN1 HN1 H 0 1 N N N 10.074 -17.422 44.164 0.857 -1.352 0.643 HN1 W9L 17 W9L HN2 HN2 H 0 1 N N N 9.234 -15.742 45.373 3.190 -1.486 0.563 HN2 W9L 18 W9L H5 H5 H 0 1 N N N 14.623 -20.836 42.661 -3.457 2.509 -0.053 H5 W9L 19 W9L H6 H6 H 0 1 N N N 15.077 -18.429 42.665 -1.270 3.550 0.176 H6 W9L 20 W9L H7 H7 H 0 1 N N N 13.375 -16.811 43.509 0.765 2.185 0.358 H7 W9L 21 W9L H8 H8 H 0 1 N N N 9.641 -14.848 47.801 4.512 0.157 -1.315 H8 W9L 22 W9L H8A H8A H 0 1 N N N 11.193 -14.268 47.106 4.676 0.901 0.294 H8A W9L 23 W9L H9 H9 H 0 1 N N N 9.501 -12.489 47.135 6.594 -0.592 -0.196 H9 W9L 24 W9L H9A H9A H 0 1 N N N 9.955 -12.935 45.455 5.637 -1.210 1.171 H9A W9L 25 W9L H9B H9B H 0 1 N N N 8.404 -13.515 46.150 5.473 -1.953 -0.438 H9B W9L 26 W9L H11 H11 H 0 1 N N N 11.022 -23.638 44.034 -4.973 -1.971 -0.281 H11 W9L 27 W9L H12 H12 H 0 1 N N N 9.270 -22.082 44.916 -2.947 -3.351 -0.112 H12 W9L 28 W9L H40 H40 H 0 1 N N N 9.670 -19.660 45.010 -0.751 -2.321 0.118 H40 W9L 29 W9L H80 H80 H 0 1 N N N 13.128 -22.745 43.134 -4.836 0.461 -0.223 H80 W9L 30 # 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 W9L C1 N1 SING N N 1 W9L C1 O1 DOUB N N 2 W9L C1 N2 SING N N 3 W9L N1 C2 SING N N 4 W9L C2 C3 DOUB Y N 5 W9L C2 C7 SING Y N 6 W9L N2 C8 SING N N 7 W9L C3 C4 SING Y N 8 W9L C3 C40 SING Y N 9 W9L C4 C5 DOUB Y N 10 W9L C4 C80 SING Y N 11 W9L C5 C6 SING Y N 12 W9L C6 C7 DOUB Y N 13 W9L C8 C9 SING N N 14 W9L C11 C12 SING Y N 15 W9L C11 C80 DOUB Y N 16 W9L C12 C40 DOUB Y N 17 W9L N1 HN1 SING N N 18 W9L N2 HN2 SING N N 19 W9L C5 H5 SING N N 20 W9L C6 H6 SING N N 21 W9L C7 H7 SING N N 22 W9L C8 H8 SING N N 23 W9L C8 H8A SING N N 24 W9L C9 H9 SING N N 25 W9L C9 H9A SING N N 26 W9L C9 H9B SING N N 27 W9L C11 H11 SING N N 28 W9L C12 H12 SING N N 29 W9L C40 H40 SING N N 30 W9L C80 H80 SING N N 31 # 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 W9L SMILES ACDLabs 12.01 "O=C(NCC)Nc2cccc1ccccc12" W9L InChI InChI 1.03 "InChI=1S/C13H14N2O/c1-2-14-13(16)15-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3,(H2,14,15,16)" W9L InChIKey InChI 1.03 SMNYGFHWZXVHCR-UHFFFAOYSA-N W9L SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cccc2ccccc12" W9L SMILES CACTVS 3.385 "CCNC(=O)Nc1cccc2ccccc12" W9L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCNC(=O)Nc1cccc2c1cccc2" W9L SMILES "OpenEye OEToolkits" 1.7.6 "CCNC(=O)Nc1cccc2c1cccc2" # 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 W9L "SYSTEMATIC NAME" ACDLabs 12.01 1-ethyl-3-naphthalen-1-ylurea W9L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1-ethyl-3-naphthalen-1-yl-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 W9L "Create component" 2013-09-09 EBI W9L "Initial release" 2014-10-01 RCSB #