data_O95 # _chem_comp.id O95 _chem_comp.name "{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 F3 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-04 _chem_comp.pdbx_modified_date 2015-10-23 _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 414.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O95 _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 4P8H _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 O95 N3 N1 N 0 1 N N N -21.692 -18.358 -1.772 3.743 2.733 -0.680 N3 O95 1 O95 O4 O1 O 0 1 N N N -20.628 -18.688 -2.609 2.803 3.656 -0.043 O4 O95 2 O95 C16 C1 C 0 1 Y N N -21.606 -18.591 -0.381 3.437 1.407 -0.362 C16 O95 3 O95 C1 C2 C 0 1 Y N N -22.619 -18.069 0.589 4.442 0.461 -0.293 C1 O95 4 O95 C20 C3 C 0 1 N N N -23.793 -17.259 0.105 5.871 0.859 -0.561 C20 O95 5 O95 C2 C4 C 0 1 Y N N -22.454 -18.361 2.054 4.135 -0.855 0.023 C2 O95 6 O95 C3 C5 C 0 1 N N N -23.419 -17.880 3.101 5.239 -1.878 0.095 C3 O95 7 O95 F2 F1 F 0 1 N N N -23.160 -16.619 3.390 4.698 -3.125 0.427 F2 O95 8 O95 F1 F2 F 0 1 N N N -24.658 -18.005 2.676 5.879 -1.963 -1.146 F1 O95 9 O95 F F3 F 0 1 N N N -23.284 -18.608 4.195 6.166 -1.497 1.072 F O95 10 O95 C4 C6 C 0 1 Y N N -21.380 -19.101 2.525 2.853 -1.234 0.269 C4 O95 11 O95 C5 C7 C 0 1 Y N N -20.410 -19.614 1.686 1.797 -0.293 0.207 C5 O95 12 O95 C15 C8 C 0 1 Y N N -20.487 -19.376 0.218 2.111 1.036 -0.106 C15 O95 13 O95 N20 N2 N 0 1 Y N N -19.309 -20.352 1.989 0.492 -0.485 0.416 N20 O95 14 O95 C6 C9 C 0 1 Y N N -18.561 -20.693 0.911 -0.298 0.529 0.305 C6 O95 15 O95 S1 S1 S 0 1 Y N N -19.207 -20.091 -0.590 0.619 1.973 -0.102 S1 O95 16 O95 C7 C10 C 0 1 N N N -17.307 -21.474 0.849 -1.762 0.484 0.503 C7 O95 17 O95 O1 O2 O 0 1 N N N -16.767 -22.167 1.996 -2.556 1.569 0.377 O1 O95 18 O95 C14 C11 C 0 1 N N N -15.506 -22.707 1.591 -3.811 1.271 1.022 C14 O95 19 O95 C8 C12 C 0 1 N N S -15.519 -22.574 0.059 -3.836 -0.275 0.941 C8 O95 20 O95 N1 N3 N 0 1 N N N -16.572 -21.590 -0.158 -2.403 -0.600 0.809 N1 O95 21 O95 C9 C13 C 0 1 N N N -15.911 -23.859 -0.628 -4.602 -0.738 -0.272 C9 O95 22 O95 O20 O3 O 0 1 N N N -16.213 -23.825 -1.813 -4.006 -1.082 -1.271 O20 O95 23 O95 N2 N4 N 0 1 N N N -15.925 -25.006 0.066 -5.950 -0.768 -0.247 N2 O95 24 O95 C13 C14 C 0 1 N N N -16.843 -25.286 1.169 -6.818 -1.196 -1.354 C13 O95 25 O95 C12 C15 C 0 1 N N N -16.142 -26.394 1.941 -8.277 -1.039 -0.878 C12 O95 26 O95 C11 C16 C 0 1 N N N -15.082 -26.983 1.015 -8.160 0.002 0.267 C11 O95 27 O95 C10 C17 C 0 1 N N N -15.011 -26.107 -0.231 -6.796 -0.385 0.897 C10 O95 28 O95 H1 H1 H 0 1 N N N -21.856 -17.379 -1.889 3.763 2.870 -1.679 H1 O95 29 O95 H2 H2 H 0 1 N N N -20.850 -18.468 -3.506 2.976 4.588 -0.234 H2 O95 30 O95 H3 H3 H 0 1 N N N -24.633 -17.931 -0.124 6.344 1.164 0.372 H3 O95 31 O95 H4 H4 H 0 1 N N N -24.095 -16.548 0.888 6.411 0.012 -0.982 H4 O95 32 O95 H5 H5 H 0 1 N N N -23.508 -16.706 -0.802 5.891 1.690 -1.267 H5 O95 33 O95 H6 H6 H 0 1 N N N -21.299 -19.283 3.586 2.637 -2.264 0.513 H6 O95 34 O95 H8 H8 H 0 1 N N N -15.418 -23.762 1.891 -3.808 1.608 2.058 H8 O95 35 O95 H9 H9 H 0 1 N N N -14.676 -22.131 2.026 -4.647 1.706 0.473 H9 O95 36 O95 H10 H10 H 0 1 N N N -14.545 -22.215 -0.305 -4.254 -0.706 1.850 H10 O95 37 O95 H13 H13 H 0 1 N N N -16.984 -24.396 1.799 -6.642 -0.567 -2.226 H13 O95 38 O95 H14 H14 H 0 1 N N N -17.819 -25.626 0.792 -6.618 -2.239 -1.600 H14 O95 39 O95 H15 H15 H 0 1 N N N -16.866 -27.171 2.228 -8.906 -0.658 -1.683 H15 O95 40 O95 H16 H16 H 0 1 N N N -15.668 -25.983 2.844 -8.665 -1.986 -0.503 H16 O95 41 O95 H17 H17 H 0 1 N N N -15.359 -28.010 0.735 -8.136 1.017 -0.129 H17 O95 42 O95 H18 H18 H 0 1 N N N -14.106 -26.992 1.522 -8.969 -0.116 0.987 H18 O95 43 O95 H19 H19 H 0 1 N N N -15.343 -26.663 -1.120 -6.917 -1.227 1.579 H19 O95 44 O95 H20 H20 H 0 1 N N N -13.988 -25.735 -0.391 -6.364 0.468 1.420 H20 O95 45 # 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 O95 O4 N3 SING N N 1 O95 O20 C9 DOUB N N 2 O95 N3 C16 SING N N 3 O95 C9 C8 SING N N 4 O95 C9 N2 SING N N 5 O95 S1 C15 SING Y N 6 O95 S1 C6 SING Y N 7 O95 C16 C15 DOUB Y N 8 O95 C16 C1 SING Y N 9 O95 C10 N2 SING N N 10 O95 C10 C11 SING N N 11 O95 N1 C8 SING N N 12 O95 N1 C7 DOUB N N 13 O95 C8 C14 SING N N 14 O95 N2 C13 SING N N 15 O95 C20 C1 SING N N 16 O95 C15 C5 SING Y N 17 O95 C1 C2 DOUB Y N 18 O95 C7 C6 SING N N 19 O95 C7 O1 SING N N 20 O95 C6 N20 DOUB Y N 21 O95 C11 C12 SING N N 22 O95 C13 C12 SING N N 23 O95 C14 O1 SING N N 24 O95 C5 N20 SING Y N 25 O95 C5 C4 DOUB Y N 26 O95 C2 C4 SING Y N 27 O95 C2 C3 SING N N 28 O95 F1 C3 SING N N 29 O95 C3 F2 SING N N 30 O95 C3 F SING N N 31 O95 N3 H1 SING N N 32 O95 O4 H2 SING N N 33 O95 C20 H3 SING N N 34 O95 C20 H4 SING N N 35 O95 C20 H5 SING N N 36 O95 C4 H6 SING N N 37 O95 C14 H8 SING N N 38 O95 C14 H9 SING N N 39 O95 C8 H10 SING N N 40 O95 C13 H13 SING N N 41 O95 C13 H14 SING N N 42 O95 C12 H15 SING N N 43 O95 C12 H16 SING N N 44 O95 C11 H17 SING N N 45 O95 C11 H18 SING N N 46 O95 C10 H19 SING N N 47 O95 C10 H20 SING N N 48 # 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 O95 SMILES ACDLabs 12.01 "FC(F)(F)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4" O95 InChI InChI 1.03 "InChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1" O95 InChIKey InChI 1.03 PDLYFURAMRBJFN-NSHDSACASA-N O95 SMILES_CANONICAL CACTVS 3.385 "Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[C@@H](CO3)C(=O)N4CCCC4" O95 SMILES CACTVS 3.385 "Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[CH](CO3)C(=O)N4CCCC4" O95 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(cc2c(c1NO)sc(n2)C3=N[C@@H](CO3)C(=O)N4CCCC4)C(F)(F)F" O95 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(cc2c(c1NO)sc(n2)C3=NC(CO3)C(=O)N4CCCC4)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 O95 "SYSTEMATIC NAME" ACDLabs 12.01 "{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone" O95 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(4S)-2-[6-methyl-7-(oxidanylamino)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]-pyrrolidin-1-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O95 "Create component" 2014-04-04 RCSB O95 "Modify descriptor" 2014-09-05 RCSB O95 "Initial release" 2015-10-28 RCSB #