data_LD1 # _chem_comp.id LD1 _chem_comp.name "6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-27 _chem_comp.pdbx_modified_date 2011-12-23 _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 363.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LD1 _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 3VHV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LD1 C1 C1 C 0 1 Y N N -1.847 17.396 -8.303 -3.560 0.699 0.680 C1 LD1 1 LD1 C2 C2 C 0 1 Y N N -2.536 16.209 -8.392 -3.182 -0.466 0.011 C2 LD1 2 LD1 C3 C3 C 0 1 Y N N -3.302 15.767 -7.337 -1.848 -0.817 -0.072 C3 LD1 3 LD1 C4 C4 C 0 1 Y N N -3.375 16.553 -6.207 -0.879 0.001 0.519 C4 LD1 4 LD1 C5 C5 C 0 1 Y N N -2.689 17.749 -6.129 -1.266 1.165 1.188 C5 LD1 5 LD1 C6 C6 C 0 1 Y N N -1.916 18.185 -7.178 -2.599 1.508 1.266 C6 LD1 6 LD1 O7 O7 O 0 1 N N N -1.081 17.815 -9.364 -4.877 1.032 0.746 O7 LD1 7 LD1 C8 C8 C 0 1 N N N -0.422 16.709 -9.999 -5.689 0.669 -0.373 C8 LD1 8 LD1 C9 C9 C 0 1 N N N -1.408 15.657 -10.436 -5.405 -0.759 -0.763 C9 LD1 9 LD1 N10 N10 N 0 1 N N N -2.435 15.453 -9.560 -4.169 -1.273 -0.573 N10 LD1 10 LD1 O11 O11 O 0 1 N N N -1.280 15.015 -11.469 -6.283 -1.446 -1.242 O11 LD1 11 LD1 C12 C12 C 0 1 N N N -4.168 16.049 -5.068 0.546 -0.365 0.437 C12 LD1 12 LD1 C13 C13 C 0 1 N N S -4.172 16.874 -3.787 1.531 0.557 1.093 C13 LD1 13 LD1 S14 S14 S 0 1 N N N -5.605 16.557 -2.698 2.875 -0.385 1.865 S14 LD1 14 LD1 C15 C15 C 0 1 Y N N -5.834 14.880 -3.038 3.151 -1.546 0.567 C15 LD1 15 LD1 N16 N16 N 0 1 Y N N -5.386 14.326 -4.194 2.140 -1.937 -0.282 N16 LD1 16 LD1 N17 N17 N 0 1 N N N -4.717 14.884 -5.218 0.840 -1.451 -0.187 N17 LD1 17 LD1 N18 N18 N 0 1 Y N N -6.445 13.990 -2.298 4.228 -2.174 0.211 N18 LD1 18 LD1 N19 N19 N 0 1 Y N N -6.396 12.801 -2.986 3.968 -2.935 -0.798 N19 LD1 19 LD1 C20 C20 C 0 1 Y N N -5.760 13.018 -4.118 2.708 -2.828 -1.135 C20 LD1 20 LD1 C21 C21 C 0 1 Y N N -2.835 16.796 -3.088 2.108 1.486 0.056 C21 LD1 21 LD1 C22 C22 C 0 1 Y N N -1.873 15.863 -3.432 1.948 2.853 0.187 C22 LD1 22 LD1 C23 C23 C 0 1 Y N N -0.654 15.834 -2.794 2.477 3.705 -0.764 C23 LD1 23 LD1 C24 C24 C 0 1 Y N N -0.386 16.758 -1.807 3.167 3.191 -1.846 C24 LD1 24 LD1 C25 C25 C 0 1 Y N N -1.338 17.693 -1.464 3.327 1.824 -1.977 C25 LD1 25 LD1 C26 C26 C 0 1 Y N N -2.559 17.713 -2.096 2.802 0.972 -1.023 C26 LD1 26 LD1 H3 H3 H 0 1 N N N -3.832 14.828 -7.393 -1.554 -1.718 -0.589 H3 LD1 27 LD1 H5 H5 H 0 1 N N N -2.761 18.348 -5.233 -0.519 1.797 1.646 H5 LD1 28 LD1 H6 H6 H 0 1 N N N -1.378 19.120 -7.121 -2.895 2.408 1.784 H6 LD1 29 LD1 H8 H8 H 0 1 N N N 0.118 17.078 -10.883 -6.741 0.770 -0.107 H8 LD1 30 LD1 H8A H8A H 0 1 N N N 0.284 16.259 -9.285 -5.463 1.327 -1.213 H8A LD1 31 LD1 HN10 HN10 H 0 0 N N N -3.122 14.754 -9.758 -3.967 -2.183 -0.841 HN10 LD1 32 LD1 H13 H13 H 0 1 N N N -4.314 17.923 -4.085 1.019 1.145 1.855 H13 LD1 33 LD1 H20 H20 H 0 1 N N N -5.564 12.271 -4.873 2.213 -3.350 -1.940 H20 LD1 34 LD1 H22 H22 H 0 1 N N N -2.082 15.147 -4.213 1.409 3.255 1.032 H22 LD1 35 LD1 H23 H23 H 0 1 N N N 0.085 15.095 -3.064 2.352 4.773 -0.662 H23 LD1 36 LD1 H24 H24 H 0 1 N N N 0.569 16.749 -1.303 3.580 3.856 -2.589 H24 LD1 37 LD1 H25 H25 H 0 1 N N N -1.123 18.417 -0.692 3.866 1.422 -2.822 H25 LD1 38 LD1 H26 H26 H 0 1 N N N -3.301 18.446 -1.816 2.931 -0.096 -1.123 H26 LD1 39 # 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 LD1 C1 C2 DOUB Y N 1 LD1 C1 C6 SING Y N 2 LD1 C1 O7 SING N N 3 LD1 C2 C3 SING Y N 4 LD1 C2 N10 SING N N 5 LD1 C3 C4 DOUB Y N 6 LD1 C4 C5 SING Y N 7 LD1 C4 C12 SING N N 8 LD1 C5 C6 DOUB Y N 9 LD1 O7 C8 SING N N 10 LD1 C8 C9 SING N N 11 LD1 C9 N10 SING N N 12 LD1 C9 O11 DOUB N N 13 LD1 C12 C13 SING N N 14 LD1 C12 N17 DOUB N N 15 LD1 C13 S14 SING N N 16 LD1 C13 C21 SING N N 17 LD1 S14 C15 SING N N 18 LD1 C15 N16 SING Y N 19 LD1 C15 N18 DOUB Y N 20 LD1 N16 N17 SING N N 21 LD1 N16 C20 SING Y N 22 LD1 N18 N19 SING Y N 23 LD1 N19 C20 DOUB Y N 24 LD1 C21 C22 DOUB Y N 25 LD1 C21 C26 SING Y N 26 LD1 C22 C23 SING Y N 27 LD1 C23 C24 DOUB Y N 28 LD1 C24 C25 SING Y N 29 LD1 C25 C26 DOUB Y N 30 LD1 C3 H3 SING N N 31 LD1 C5 H5 SING N N 32 LD1 C6 H6 SING N N 33 LD1 C8 H8 SING N N 34 LD1 C8 H8A SING N N 35 LD1 N10 HN10 SING N N 36 LD1 C13 H13 SING N N 37 LD1 C20 H20 SING N N 38 LD1 C22 H22 SING N N 39 LD1 C23 H23 SING N N 40 LD1 C24 H24 SING N N 41 LD1 C25 H25 SING N N 42 LD1 C26 H26 SING N N 43 # 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 LD1 SMILES ACDLabs 12.01 "O=C1Nc5c(OC1)ccc(C2=Nn4cnnc4SC2c3ccccc3)c5" LD1 InChI InChI 1.03 "InChI=1S/C18H13N5O2S/c24-15-9-25-14-7-6-12(8-13(14)20-15)16-17(11-4-2-1-3-5-11)26-18-21-19-10-23(18)22-16/h1-8,10,17H,9H2,(H,20,24)/t17-/m0/s1" LD1 InChIKey InChI 1.03 PAZOXNQSXSODTC-KRWDZBQOSA-N LD1 SMILES_CANONICAL CACTVS 3.370 "O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[C@H]3c5ccccc5" LD1 SMILES CACTVS 3.370 "O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[CH]3c5ccccc5" LD1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)[C@H]2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5" LD1 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5" # 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 LD1 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one" LD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-4H-1,4-benzoxazin-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 LD1 "Create component" 2011-09-27 PDBJ #