data_LV1 # _chem_comp.id LV1 _chem_comp.name "1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 246.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LV1 _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 5QPM _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 LV1 N1 N1 N 0 1 N N N -13.273 -21.246 -0.862 0.988 1.366 -0.565 N1 LV1 1 LV1 C4 C1 C 0 1 Y N N -10.796 -19.643 4.194 -3.914 -1.184 0.018 C4 LV1 2 LV1 C5 C2 C 0 1 Y N N -10.852 -18.282 4.559 -4.950 -0.422 0.540 C5 LV1 3 LV1 C6 C3 C 0 1 N N N -12.645 -20.850 0.340 -0.181 0.743 -0.320 C6 LV1 4 LV1 C7 C4 C 0 1 Y N N -14.200 -20.701 -1.739 2.199 0.714 -0.298 C7 LV1 5 LV1 C8 C5 C 0 1 Y N N -13.933 -20.786 -3.109 3.289 1.437 0.166 C8 LV1 6 LV1 C10 C6 C 0 1 Y N N -16.260 -20.440 -3.543 4.587 -0.576 0.242 C10 LV1 7 LV1 N N2 N 0 1 N N N -12.915 -19.609 0.983 -1.345 1.400 -0.494 N LV1 8 LV1 C C7 C 0 1 Y N N -11.596 -17.422 3.753 -4.787 0.939 0.717 C LV1 9 LV1 O O1 O 0 1 N N N -9.995 -20.494 4.941 -4.076 -2.523 -0.155 O LV1 10 LV1 C1 C8 C 0 1 Y N N -12.257 -17.863 2.585 -3.594 1.545 0.375 C1 LV1 11 LV1 C11 C9 C 0 1 Y N N -16.523 -20.262 -2.167 3.502 -1.297 -0.227 C11 LV1 12 LV1 C12 C10 C 0 1 Y N N -15.471 -20.396 -1.265 2.307 -0.656 -0.491 C12 LV1 13 LV1 C2 C11 C 0 1 Y N N -12.221 -19.222 2.227 -2.554 0.787 -0.148 C2 LV1 14 LV1 C3 C12 C 0 1 Y N N -11.479 -20.130 3.073 -2.718 -0.579 -0.331 C3 LV1 15 LV1 C9 C13 C 0 1 Y N N -14.957 -20.672 -4.017 4.481 0.791 0.435 C9 LV1 16 LV1 F F1 F 0 1 N N N -17.288 -20.481 -4.387 5.755 -1.204 0.499 F LV1 17 LV1 O1 O2 O 0 1 N N N -11.842 -21.672 0.828 -0.187 -0.413 0.058 O1 LV1 18 LV1 H1 H1 H 0 1 N N N -12.972 -22.153 -1.157 0.992 2.264 -0.931 H1 LV1 19 LV1 H2 H2 H 0 1 N N N -10.335 -17.918 5.435 -5.884 -0.892 0.808 H2 LV1 20 LV1 H3 H3 H 0 1 N N N -12.921 -20.941 -3.453 3.207 2.503 0.317 H3 LV1 21 LV1 H4 H4 H 0 1 N N N -13.588 -18.987 0.584 -1.344 2.299 -0.860 H4 LV1 22 LV1 H5 H5 H 0 1 N N N -11.670 -16.381 4.031 -5.595 1.530 1.123 H5 LV1 23 LV1 H6 H6 H 0 1 N N N -9.606 -20.012 5.661 -4.429 -2.767 -1.022 H6 LV1 24 LV1 H7 H7 H 0 1 N N N -12.790 -17.156 1.967 -3.469 2.609 0.513 H7 LV1 25 LV1 H8 H8 H 0 1 N N N -17.519 -20.027 -1.822 3.587 -2.363 -0.377 H8 LV1 26 LV1 H9 H9 H 0 1 N N N -15.641 -20.264 -0.207 1.459 -1.221 -0.847 H9 LV1 27 LV1 H10 H10 H 0 1 N N N -11.452 -21.184 2.840 -1.912 -1.170 -0.742 H10 LV1 28 LV1 H11 H11 H 0 1 N N N -14.765 -20.759 -5.076 5.328 1.353 0.800 H11 LV1 29 # # 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 LV1 F C10 SING N N 1 LV1 C9 C10 DOUB Y N 2 LV1 C9 C8 SING Y N 3 LV1 C10 C11 SING Y N 4 LV1 C8 C7 DOUB Y N 5 LV1 C11 C12 DOUB Y N 6 LV1 C7 C12 SING Y N 7 LV1 C7 N1 SING N N 8 LV1 N1 C6 SING N N 9 LV1 C6 O1 DOUB N N 10 LV1 C6 N SING N N 11 LV1 N C2 SING N N 12 LV1 C2 C1 DOUB Y N 13 LV1 C2 C3 SING Y N 14 LV1 C1 C SING Y N 15 LV1 C3 C4 DOUB Y N 16 LV1 C C5 DOUB Y N 17 LV1 C4 C5 SING Y N 18 LV1 C4 O SING N N 19 LV1 N1 H1 SING N N 20 LV1 C5 H2 SING N N 21 LV1 C8 H3 SING N N 22 LV1 N H4 SING N N 23 LV1 C H5 SING N N 24 LV1 O H6 SING N N 25 LV1 C1 H7 SING N N 26 LV1 C11 H8 SING N N 27 LV1 C12 H9 SING N N 28 LV1 C3 H10 SING N N 29 LV1 C9 H11 SING N N 30 # # 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 LV1 InChI InChI 1.03 "InChI=1S/C13H11FN2O2/c14-9-4-6-10(7-5-9)15-13(18)16-11-2-1-3-12(17)8-11/h1-8,17H,(H2,15,16,18)" LV1 InChIKey InChI 1.03 BASVXNNPMBRKEP-UHFFFAOYSA-N LV1 SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(NC(=O)Nc2ccc(F)cc2)c1" LV1 SMILES CACTVS 3.385 "Oc1cccc(NC(=O)Nc2ccc(F)cc2)c1" LV1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)NC(=O)Nc2ccc(cc2)F" LV1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)NC(=O)Nc2ccc(cc2)F" # _pdbx_chem_comp_identifier.comp_id LV1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-(4-fluorophenyl)-3-(3-hydroxyphenyl)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 LV1 "Create component" 2019-03-15 RCSB LV1 "Initial release" 2020-04-29 RCSB ##