data_CVN # _chem_comp.id CVN _chem_comp.name "4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H8 F6 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-08 _chem_comp.pdbx_modified_date 2018-03-29 _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 362.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVN _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 6F78 _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 CVN C01 C1 C 0 1 Y N N 22.305 30.320 49.859 3.515 -0.359 0.027 C01 CVN 1 CVN C02 C2 C 0 1 Y N N 22.618 29.013 49.499 4.505 0.433 -0.578 C02 CVN 2 CVN C03 C3 C 0 1 Y N N 23.327 31.227 50.197 2.160 -0.090 -0.215 C03 CVN 3 CVN C04 C4 C 0 1 Y N N 23.970 28.599 49.448 4.127 1.479 -1.412 C04 CVN 4 CVN C05 C5 C 0 1 Y N N 24.665 30.813 50.150 1.810 0.959 -1.051 C05 CVN 5 CVN C06 C6 C 0 1 Y N N 24.985 29.496 49.772 2.791 1.735 -1.643 C06 CVN 6 CVN C07 C7 C 0 1 N N N 20.854 30.391 49.805 4.214 -1.367 0.832 C07 CVN 7 CVN C11 C8 C 0 1 Y N N 23.985 33.546 50.966 -0.169 -0.505 0.266 C11 CVN 8 CVN C12 C9 C 0 1 Y N N 24.093 33.965 52.283 -1.135 -1.472 0.016 C12 CVN 9 CVN C13 C10 C 0 1 Y N N 24.847 34.050 50.004 -0.544 0.826 0.407 C13 CVN 10 CVN C14 C11 C 0 1 Y N N 25.065 34.888 52.642 -2.463 -1.109 -0.091 C14 CVN 11 CVN C15 C12 C 0 1 Y N N 25.818 34.968 50.362 -1.874 1.182 0.299 C15 CVN 12 CVN C16 C13 C 0 1 Y N N 25.927 35.388 51.679 -2.832 0.216 0.051 C16 CVN 13 CVN C18 C14 C 0 1 N N N 25.189 35.355 54.094 -3.511 -2.157 -0.362 C18 CVN 14 CVN C22 C15 C 0 1 N N N 26.768 35.516 49.303 -2.281 2.625 0.452 C22 CVN 15 CVN F19 F1 F 0 1 N N N 24.512 36.530 54.244 -3.989 -2.663 0.852 F19 CVN 16 CVN F20 F2 F 0 1 N N N 24.663 34.422 54.939 -4.568 -1.586 -1.078 F20 CVN 17 CVN F21 F3 F 0 1 N N N 26.506 35.545 54.403 -2.948 -3.196 -1.111 F21 CVN 18 CVN F23 F4 F 0 1 N N N 26.364 36.761 48.919 -1.392 3.271 1.318 F23 CVN 19 CVN F24 F5 F 0 1 N N N 28.021 35.580 49.837 -2.253 3.252 -0.798 F24 CVN 20 CVN F25 F6 F 0 1 N N N 26.779 34.679 48.224 -3.575 2.691 0.978 F25 CVN 21 CVN N08 N1 N 0 1 N N N 20.418 29.190 49.451 5.535 -1.135 0.680 N08 CVN 22 CVN N10 N2 N 0 1 N N N 22.966 32.579 50.590 1.174 -0.870 0.380 N10 CVN 23 CVN O09 O1 O 0 1 N N N 21.440 28.383 49.251 5.708 -0.031 -0.185 O09 CVN 24 CVN O17 O2 O 0 1 N N N 20.176 31.343 50.055 3.701 -2.243 1.505 O17 CVN 25 CVN H1 H1 H 0 1 N N N 24.215 27.588 49.158 4.882 2.093 -1.881 H1 CVN 26 CVN H2 H2 H 0 1 N N N 25.453 31.507 50.405 0.768 1.171 -1.242 H2 CVN 27 CVN H3 H3 H 0 1 N N N 26.017 29.181 49.733 2.508 2.550 -2.292 H3 CVN 28 CVN H4 H4 H 0 1 N N N 23.420 33.573 53.031 -0.847 -2.507 -0.094 H4 CVN 29 CVN H5 H5 H 0 1 N N N 24.761 33.727 48.977 0.204 1.580 0.601 H5 CVN 30 CVN H6 H6 H 0 1 N N N 26.685 36.106 51.955 -3.871 0.498 -0.034 H6 CVN 31 CVN H7 H7 H 0 1 N N N 19.456 28.935 49.351 6.248 -1.645 1.096 H7 CVN 32 CVN H8 H8 H 0 1 N N N 22.003 32.848 50.602 1.420 -1.668 0.874 H8 CVN 33 # 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 CVN F25 C22 SING N N 1 CVN F23 C22 SING N N 2 CVN O09 N08 SING N N 3 CVN O09 C02 SING N N 4 CVN C22 F24 SING N N 5 CVN C22 C15 SING N N 6 CVN C04 C02 DOUB Y N 7 CVN C04 C06 SING Y N 8 CVN N08 C07 SING N N 9 CVN C02 C01 SING Y N 10 CVN C06 C05 DOUB Y N 11 CVN C07 C01 SING N N 12 CVN C07 O17 DOUB N N 13 CVN C01 C03 DOUB Y N 14 CVN C13 C15 DOUB Y N 15 CVN C13 C11 SING Y N 16 CVN C05 C03 SING Y N 17 CVN C03 N10 SING N N 18 CVN C15 C16 SING Y N 19 CVN N10 C11 SING N N 20 CVN C11 C12 DOUB Y N 21 CVN C16 C14 DOUB Y N 22 CVN C12 C14 SING Y N 23 CVN C14 C18 SING N N 24 CVN C18 F19 SING N N 25 CVN C18 F21 SING N N 26 CVN C18 F20 SING N N 27 CVN C04 H1 SING N N 28 CVN C05 H2 SING N N 29 CVN C06 H3 SING N N 30 CVN C12 H4 SING N N 31 CVN C13 H5 SING N N 32 CVN C16 H6 SING N N 33 CVN N08 H7 SING N N 34 CVN N10 H8 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 CVN InChI InChI 1.03 "InChI=1S/C15H8F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)22-10-2-1-3-11-12(10)13(24)23-25-11/h1-6,22H,(H,23,24)" CVN InChIKey InChI 1.03 KVAIBQQTUBXORG-UHFFFAOYSA-N CVN SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(F)(F)F" CVN SMILES CACTVS 3.385 "FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(F)(F)F" CVN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1)ONC2=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F" CVN SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1)ONC2=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F" # 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 CVN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVN "Create component" 2017-12-08 RCSB CVN "Initial release" 2018-04-04 RCSB #