data_IHA # _chem_comp.id IHA _chem_comp.name "{[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-26 _chem_comp.pdbx_modified_date 2012-12-21 _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 453.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IHA _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 4E8W _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 IHA O27 O27 O 0 1 N N N 13.186 -41.663 -22.590 -10.199 -1.815 -0.500 O27 IHA 1 IHA C25 C25 C 0 1 N N N 13.487 -40.520 -23.001 -9.014 -1.679 0.115 C25 IHA 2 IHA O26 O26 O 0 1 N N N 12.657 -39.593 -23.123 -8.796 -2.272 1.145 O26 IHA 3 IHA C24 C24 C 0 1 N N N 14.919 -40.234 -23.382 -7.955 -0.786 -0.479 C24 IHA 4 IHA O23 O23 O 0 1 N N N 15.094 -38.821 -23.408 -6.793 -0.807 0.353 O23 IHA 5 IHA C22 C22 C 0 1 Y N N 16.197 -38.272 -23.993 -5.736 -0.049 -0.044 C22 IHA 6 IHA C21 C21 C 0 1 Y N N 17.025 -39.058 -24.790 -4.587 -0.031 0.712 C21 IHA 7 IHA C28 C28 C 0 1 Y N N 16.466 -36.925 -23.786 -5.824 0.700 -1.215 C28 IHA 8 IHA C29 C29 C 0 1 Y N N 17.581 -36.352 -24.373 -4.758 1.468 -1.622 C29 IHA 9 IHA C30 C30 C 0 1 Y N N 18.397 -37.151 -25.161 -3.589 1.502 -0.865 C30 IHA 10 IHA C20 C20 C 0 1 Y N N 18.147 -38.497 -25.388 -3.482 0.747 0.308 C20 IHA 11 IHA N19 N19 N 0 1 Y N N 19.121 -39.022 -26.204 -2.283 0.908 0.900 N19 IHA 12 IHA S31 S31 S 0 1 Y N N 19.721 -36.604 -25.905 -2.070 2.363 -1.097 S31 IHA 13 IHA C18 C18 C 0 1 Y N N 20.062 -38.102 -26.569 -1.441 1.691 0.340 C18 IHA 14 IHA C17 C17 C 0 1 N N N 21.309 -38.132 -27.424 -0.062 1.976 0.876 C17 IHA 15 IHA N16 N16 N 0 1 N N N 22.243 -39.105 -26.893 0.888 1.007 0.322 N16 IHA 16 IHA C15 C15 C 0 1 Y N N 22.615 -39.019 -25.601 2.225 1.070 0.673 C15 IHA 17 IHA N14 N14 N 0 1 Y N N 23.563 -38.152 -25.197 2.639 2.011 1.512 N14 IHA 18 IHA N13 N13 N 0 1 Y N N 23.920 -38.094 -23.847 3.873 2.105 1.864 N13 IHA 19 IHA C12 C12 C 0 1 Y N N 23.324 -38.903 -22.959 4.771 1.259 1.396 C12 IHA 20 IHA N32 N32 N 0 1 Y N N 22.021 -39.833 -24.711 3.076 0.186 0.170 N32 IHA 21 IHA C11 C11 C 0 1 Y N N 22.350 -39.791 -23.408 4.364 0.255 0.508 C11 IHA 22 IHA C10 C10 C 0 1 Y N N 21.639 -40.708 -22.490 5.341 -0.715 -0.034 C10 IHA 23 IHA C3 C3 C 0 1 Y N N 22.190 -41.930 -22.177 5.058 -2.086 -0.012 C3 IHA 24 IHA O2 O2 O 0 1 N N N 23.403 -42.282 -22.736 3.885 -2.530 0.508 O2 IHA 25 IHA C1 C1 C 0 1 N N N 24.497 -42.741 -21.920 3.665 -3.942 0.497 C1 IHA 26 IHA C7 C7 C 0 1 Y N N 20.424 -40.338 -21.963 6.550 -0.268 -0.577 C7 IHA 27 IHA O8 O8 O 0 1 N N N 19.900 -39.114 -22.290 6.833 1.059 -0.608 O8 IHA 28 IHA C9 C9 C 0 1 N N N 18.749 -38.606 -21.602 8.087 1.443 -1.178 C9 IHA 29 IHA C6 C6 C 0 1 Y N N 19.746 -41.198 -21.108 7.459 -1.184 -1.083 C6 IHA 30 IHA C5 C5 C 0 1 Y N N 20.295 -42.434 -20.788 7.173 -2.536 -1.052 C5 IHA 31 IHA C4 C4 C 0 1 Y N N 21.518 -42.805 -21.329 5.979 -2.987 -0.522 C4 IHA 32 IHA H1 H1 H 0 1 N N N 12.256 -41.696 -22.397 -10.847 -2.398 -0.081 H1 IHA 33 IHA H2 H2 H 0 1 N N N 15.132 -40.655 -24.376 -7.695 -1.145 -1.475 H2 IHA 34 IHA H3 H3 H 0 1 N N N 15.599 -40.681 -22.641 -8.335 0.233 -0.547 H3 IHA 35 IHA H4 H4 H 0 1 N N N 16.796 -40.102 -24.943 -4.530 -0.615 1.619 H4 IHA 36 IHA H5 H5 H 0 1 N N N 15.809 -36.328 -23.171 -6.729 0.676 -1.804 H5 IHA 37 IHA H6 H6 H 0 1 N N N 17.810 -35.308 -24.221 -4.828 2.047 -2.531 H6 IHA 38 IHA H7 H7 H 0 1 N N N 21.777 -37.137 -27.422 0.239 2.984 0.589 H7 IHA 39 IHA H8 H8 H 0 1 N N N 21.039 -38.408 -28.454 -0.070 1.895 1.963 H8 IHA 40 IHA H9 H9 H 0 1 N N N 21.829 -40.007 -27.019 0.579 0.322 -0.291 H9 IHA 41 IHA H10 H10 H 0 1 N N N 23.595 -38.866 -21.914 5.806 1.340 1.693 H10 IHA 42 IHA H11 H11 H 0 1 N N N 25.363 -42.966 -22.560 2.693 -4.161 0.940 H11 IHA 43 IHA H12 H12 H 0 1 N N N 24.769 -41.958 -21.197 3.687 -4.306 -0.530 H12 IHA 44 IHA H13 H13 H 0 1 N N N 24.195 -43.650 -21.379 4.447 -4.436 1.074 H13 IHA 45 IHA H14 H14 H 0 1 N N N 18.486 -37.618 -22.007 8.186 2.527 -1.140 H14 IHA 46 IHA H15 H15 H 0 1 N N N 17.904 -39.296 -21.742 8.898 0.984 -0.612 H15 IHA 47 IHA H16 H16 H 0 1 N N N 18.974 -38.514 -20.529 8.132 1.109 -2.214 H16 IHA 48 IHA H17 H17 H 0 1 N N N 18.793 -40.906 -20.692 8.393 -0.841 -1.503 H17 IHA 49 IHA H18 H18 H 0 1 N N N 19.772 -43.103 -20.121 7.886 -3.245 -1.448 H18 IHA 50 IHA H19 H19 H 0 1 N N N 21.946 -43.768 -21.093 5.762 -4.045 -0.505 H19 IHA 51 # 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 IHA C17 N16 SING N N 1 IHA C17 C18 SING N N 2 IHA N16 C15 SING N N 3 IHA C18 N19 DOUB Y N 4 IHA C18 S31 SING Y N 5 IHA N19 C20 SING Y N 6 IHA S31 C30 SING Y N 7 IHA C15 N14 DOUB Y N 8 IHA C15 N32 SING Y N 9 IHA C20 C30 DOUB Y N 10 IHA C20 C21 SING Y N 11 IHA N14 N13 SING Y N 12 IHA C30 C29 SING Y N 13 IHA C21 C22 DOUB Y N 14 IHA N32 C11 DOUB Y N 15 IHA C29 C28 DOUB Y N 16 IHA C22 C28 SING Y N 17 IHA C22 O23 SING N N 18 IHA N13 C12 DOUB Y N 19 IHA C11 C12 SING Y N 20 IHA C11 C10 SING N N 21 IHA O23 C24 SING N N 22 IHA C24 C25 SING N N 23 IHA O26 C25 DOUB N N 24 IHA C25 O27 SING N N 25 IHA O2 C3 SING N N 26 IHA O2 C1 SING N N 27 IHA C10 C3 DOUB Y N 28 IHA C10 C7 SING Y N 29 IHA O8 C7 SING N N 30 IHA O8 C9 SING N N 31 IHA C3 C4 SING Y N 32 IHA C7 C6 DOUB Y N 33 IHA C4 C5 DOUB Y N 34 IHA C6 C5 SING Y N 35 IHA O27 H1 SING N N 36 IHA C24 H2 SING N N 37 IHA C24 H3 SING N N 38 IHA C21 H4 SING N N 39 IHA C28 H5 SING N N 40 IHA C29 H6 SING N N 41 IHA C17 H7 SING N N 42 IHA C17 H8 SING N N 43 IHA N16 H9 SING N N 44 IHA C12 H10 SING N N 45 IHA C1 H11 SING N N 46 IHA C1 H12 SING N N 47 IHA C1 H13 SING N N 48 IHA C9 H14 SING N N 49 IHA C9 H15 SING N N 50 IHA C9 H16 SING N N 51 IHA C6 H17 SING N N 52 IHA C5 H18 SING N N 53 IHA C4 H19 SING N N 54 # 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 IHA SMILES ACDLabs 12.01 "O=C(O)COc1cc2nc(sc2cc1)CNc4nc(c3c(OC)cccc3OC)cnn4" IHA InChI InChI 1.03 "InChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26)" IHA InChIKey InChI 1.03 CNAYNNSUTSXUJE-UHFFFAOYSA-N IHA SMILES_CANONICAL CACTVS 3.370 "COc1cccc(OC)c1c2cnnc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2" IHA SMILES CACTVS 3.370 "COc1cccc(OC)c1c2cnnc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2" IHA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)OC" IHA SMILES "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)OC" # 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 IHA "SYSTEMATIC NAME" ACDLabs 12.01 "{[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid" IHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IHA "Create component" 2012-03-26 RCSB IHA "Initial release" 2012-12-21 RCSB #