data_VYI # _chem_comp.id VYI _chem_comp.name "N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 F2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-16 _chem_comp.pdbx_modified_date 2015-11-20 _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 416.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VYI _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 5APH _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 VYI C1 C1 C 0 1 Y N N -25.665 12.595 -15.701 -4.499 -1.980 1.673 C1 VYI 1 VYI C2 C2 C 0 1 Y N N -24.723 13.337 -15.019 -4.590 -3.285 1.226 C2 VYI 2 VYI C3 C3 C 0 1 Y N N -24.383 7.894 -18.307 -3.621 2.796 0.184 C3 VYI 3 VYI C4 C4 C 0 1 Y N N -25.638 11.218 -15.640 -3.783 -1.047 0.948 C4 VYI 4 VYI C5 C5 C 0 1 Y N N -24.398 8.745 -17.224 -3.622 1.469 -0.198 C5 VYI 5 VYI C6 C6 C 0 1 Y N N -24.542 6.541 -18.116 -2.443 3.512 0.195 C6 VYI 6 VYI C7 C7 C 0 1 Y N N -23.747 12.716 -14.274 -3.965 -3.662 0.051 C7 VYI 7 VYI C8 C8 C 0 1 Y N N -29.672 6.763 -16.753 5.239 -0.983 -0.069 C8 VYI 8 VYI C9 C9 C 0 1 Y N N -28.585 8.853 -16.250 3.511 -2.645 -0.052 C9 VYI 9 VYI C10 C10 C 0 1 Y N N -29.068 6.188 -15.654 4.316 -0.021 0.295 C10 VYI 10 VYI C11 C11 C 0 1 Y N N -27.975 8.282 -15.150 2.590 -1.681 0.312 C11 VYI 11 VYI C12 C12 C 0 1 Y N N -24.748 6.898 -15.737 -1.244 1.590 -0.584 C12 VYI 12 VYI C13 C13 C 0 1 Y N N -24.578 8.269 -15.939 -2.434 0.864 -0.583 C13 VYI 13 VYI C14 C14 C 0 1 Y N N -24.646 10.578 -14.919 -3.155 -1.420 -0.233 C14 VYI 14 VYI C15 C15 C 0 1 Y N N -24.725 6.053 -16.839 -1.240 2.907 -0.178 C15 VYI 15 VYI C16 C16 C 0 1 Y N N -29.425 8.088 -17.039 4.838 -2.296 -0.243 C16 VYI 16 VYI C17 C17 C 0 1 Y N N -23.721 11.343 -14.233 -3.247 -2.734 -0.680 C17 VYI 17 VYI C18 C18 C 0 1 Y N N -28.210 6.947 -14.880 2.992 -0.370 0.485 C18 VYI 18 VYI C19 C19 C 0 1 N N N -24.924 6.363 -14.341 0.006 0.909 -1.071 C19 VYI 19 VYI C20 C20 C 0 1 N N N -26.046 4.180 -14.790 1.817 2.652 -1.089 C20 VYI 20 VYI C21 C21 C 0 1 N N N -26.173 4.403 -16.281 0.762 3.766 -1.200 C21 VYI 21 VYI N22 N22 N 0 1 N N N -25.976 5.379 -13.906 1.193 1.492 -0.448 N22 VYI 22 VYI N23 N23 N 0 1 N N N -24.600 9.168 -14.847 -2.430 -0.478 -0.970 N23 VYI 23 VYI O24 O24 O 0 1 N N N -27.108 7.270 -12.539 0.749 0.170 1.588 O24 VYI 24 VYI O25 O25 O 0 1 N N N -28.359 5.153 -13.042 2.551 1.903 1.571 O25 VYI 25 VYI O26 O26 O 0 1 N N N -24.855 4.674 -16.731 -0.115 3.662 -0.077 O26 VYI 26 VYI F27 F27 F 0 1 N N N -30.021 8.645 -18.105 5.739 -3.237 -0.599 F27 VYI 27 VYI F28 F28 F 0 1 N N N -22.740 10.766 -13.527 -2.636 -3.103 -1.827 F28 VYI 28 VYI S29 S29 S 0 1 N N N -27.437 6.191 -13.459 1.816 0.858 0.949 S29 VYI 29 VYI H1 H1 H 0 1 N N N -26.425 13.094 -16.284 -4.991 -1.688 2.589 H1 VYI 30 VYI H2 H2 H 0 1 N N N -24.752 14.415 -15.070 -5.150 -4.011 1.796 H2 VYI 31 VYI H4 H4 H 0 1 N N N -26.391 10.639 -16.155 -3.713 -0.028 1.298 H4 VYI 32 VYI H7 H7 H 0 1 N N N -23.015 13.297 -13.732 -4.038 -4.683 -0.295 H7 VYI 33 VYI H3 H3 H 0 1 N N N -24.247 8.288 -19.303 -4.546 3.276 0.470 H3 VYI 34 VYI H5 H5 H 0 1 N N N -24.266 9.805 -17.382 -4.542 0.904 -0.197 H5 VYI 35 VYI H6 H6 H 0 1 N N N -24.524 5.866 -18.959 -2.450 4.549 0.495 H6 VYI 36 VYI H8 H8 H 0 1 N N N -30.330 6.182 -17.381 6.273 -0.709 -0.222 H8 VYI 37 VYI H10 H10 H 0 1 N N N -29.263 5.156 -15.401 4.629 1.004 0.431 H10 VYI 38 VYI H9 H9 H 0 1 N N N -28.407 9.890 -16.492 3.197 -3.669 -0.187 H9 VYI 39 VYI H11 H11 H 0 1 N N N -27.327 8.867 -14.514 1.555 -1.952 0.460 H11 VYI 40 VYI H191 H191 H 0 0 N N N -23.963 5.892 -14.088 -0.045 -0.152 -0.824 H191 VYI 41 VYI H192 H192 H 0 0 N N N -25.076 7.249 -13.707 0.077 1.021 -2.153 H192 VYI 42 VYI H23 H23 H 0 1 N N N -24.581 8.765 -13.932 -1.924 -0.757 -1.749 H23 VYI 43 VYI H201 H201 H 0 0 N N N -26.918 3.590 -14.472 2.168 2.378 -2.084 H201 VYI 44 VYI H202 H202 H 0 0 N N N -25.128 3.597 -14.624 2.656 2.999 -0.486 H202 VYI 45 VYI H211 H211 H 0 0 N N N -26.571 3.503 -16.773 1.253 4.739 -1.194 H211 VYI 46 VYI H212 H212 H 0 0 N N N -26.834 5.257 -16.488 0.195 3.644 -2.122 H212 VYI 47 # 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 VYI C1 C2 SING Y N 1 VYI C1 C4 DOUB Y N 2 VYI C2 C7 DOUB Y N 3 VYI C3 C5 SING Y N 4 VYI C3 C6 DOUB Y N 5 VYI C4 C14 SING Y N 6 VYI C5 C13 DOUB Y N 7 VYI C6 C15 SING Y N 8 VYI C7 C17 SING Y N 9 VYI C8 C10 SING Y N 10 VYI C8 C16 DOUB Y N 11 VYI C9 C11 DOUB Y N 12 VYI C9 C16 SING Y N 13 VYI C10 C18 DOUB Y N 14 VYI C11 C18 SING Y N 15 VYI C12 C13 SING Y N 16 VYI C12 C15 DOUB Y N 17 VYI C12 C19 SING N N 18 VYI C13 N23 SING N N 19 VYI C14 C17 DOUB Y N 20 VYI C14 N23 SING N N 21 VYI C15 O26 SING N N 22 VYI C16 F27 SING N N 23 VYI C17 F28 SING N N 24 VYI C18 S29 SING N N 25 VYI C19 N22 SING N N 26 VYI C20 C21 SING N N 27 VYI C20 N22 SING N N 28 VYI C21 O26 SING N N 29 VYI N22 S29 SING N N 30 VYI O24 S29 DOUB N N 31 VYI O25 S29 DOUB N N 32 VYI C1 H1 SING N N 33 VYI C2 H2 SING N N 34 VYI C4 H4 SING N N 35 VYI C7 H7 SING N N 36 VYI C3 H3 SING N N 37 VYI C5 H5 SING N N 38 VYI C6 H6 SING N N 39 VYI C8 H8 SING N N 40 VYI C10 H10 SING N N 41 VYI C9 H9 SING N N 42 VYI C11 H11 SING N N 43 VYI C19 H191 SING N N 44 VYI C19 H192 SING N N 45 VYI N23 H23 SING N N 46 VYI C20 H201 SING N N 47 VYI C20 H202 SING N N 48 VYI C21 H211 SING N N 49 VYI C21 H212 SING N N 50 # 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 VYI InChI InChI 1.03 "InChI=1S/C21H18F2N2O3S/c22-15-8-10-16(11-9-15)29(26,27)25-12-13-28-21-7-3-6-19(17(21)14-25)24-20-5-2-1-4-18(20)23/h1-11,24H,12-14H2" VYI InChIKey InChI 1.03 HCJWPYDAKXNGHM-UHFFFAOYSA-N VYI SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccccc4F)c3C2" VYI SMILES CACTVS 3.385 "Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccccc4F)c3C2" VYI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Nc2cccc3c2CN(CCO3)S(=O)(=O)c4ccc(cc4)F)F" VYI SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Nc2cccc3c2CN(CCO3)S(=O)(=O)c4ccc(cc4)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 VYI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VYI "Create component" 2015-09-16 EBI VYI "Initial release" 2015-11-25 RCSB #