data_IHC # _chem_comp.id IHC _chem_comp.name "{[2-({[5-(2,6-dichlorophenyl)-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 "C19 H13 Cl2 N5 O3 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 462.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IHC _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 4E8Z _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 IHC CL1 CL1 CL 0 0 N N N -14.057 3.048 21.232 3.550 2.743 -0.651 CL1 IHC 1 IHC CL2 CL2 CL 0 0 N N N -10.533 7.143 22.425 6.805 -1.361 0.763 CL2 IHC 2 IHC C1 C1 C 0 1 N N N -20.993 3.997 21.316 -9.065 1.665 -0.088 C1 IHC 3 IHC N1 N1 N 0 1 N N N -11.676 2.305 25.554 0.848 -0.956 -0.315 N1 IHC 4 IHC O1 O1 O 0 1 N N N -20.716 5.180 21.420 -10.254 1.778 0.523 O1 IHC 5 IHC C2 C2 C 0 1 N N N -20.069 2.959 21.905 -8.004 0.763 0.488 C2 IHC 6 IHC N2 N2 N 0 1 Y N N -10.028 2.489 23.911 2.616 -1.916 -1.517 N2 IHC 7 IHC O2 O2 O 0 1 N N N -22.107 3.645 20.679 -8.846 2.283 -1.103 O2 IHC 8 IHC C3 C3 C 0 1 Y N N -18.143 3.038 23.379 -5.778 0.051 0.046 C3 IHC 9 IHC N3 N3 N 0 1 Y N N -9.552 3.021 22.706 3.854 -1.989 -1.862 N3 IHC 10 IHC O3 O3 O 0 1 N N N -19.323 3.583 22.948 -6.837 0.813 -0.336 O3 IHC 11 IHC C4 C4 C 0 1 Y N N -17.809 1.746 22.985 -5.870 -0.734 1.193 C4 IHC 12 IHC N4 N4 N 0 1 Y N N -12.000 3.719 23.671 3.029 -0.123 -0.125 N4 IHC 13 IHC C5 C5 C 0 1 Y N N -16.614 1.183 23.414 -4.804 -1.512 1.582 C5 IHC 14 IHC N5 N5 N 0 1 Y N N -15.080 3.709 25.430 -2.320 -0.871 -0.911 N5 IHC 15 IHC C6 C6 C 0 1 Y N N -15.772 1.930 24.227 -3.630 -1.517 0.832 C6 IHC 16 IHC C7 C7 C 0 1 Y N N -14.055 2.825 25.609 -1.474 -1.660 -0.364 C7 IHC 17 IHC C8 C8 C 0 1 N N N -12.745 2.874 26.365 -0.089 -1.920 -0.898 C8 IHC 18 IHC C9 C9 C 0 1 Y N N -11.242 2.848 24.384 2.188 -0.999 -0.658 C9 IHC 19 IHC C10 C10 C 0 1 Y N N -10.305 3.883 22.016 4.740 -1.146 -1.367 C10 IHC 20 IHC C11 C11 C 0 1 Y N N -11.553 4.250 22.507 4.318 -0.168 -0.460 C11 IHC 21 IHC C12 C12 C 0 1 Y N N -12.401 5.208 21.739 5.284 0.797 0.116 C12 IHC 22 IHC C13 C13 C 0 1 Y N N -13.560 4.769 21.113 5.016 2.165 0.076 C13 IHC 23 IHC C14 C14 C 0 1 Y N N -14.348 5.661 20.392 5.921 3.059 0.615 C14 IHC 24 IHC C15 C15 C 0 1 Y N N -13.979 6.995 20.289 7.090 2.600 1.194 C15 IHC 25 IHC C16 C16 C 0 1 Y N N -12.817 7.432 20.912 7.362 1.245 1.238 C16 IHC 26 IHC C17 C17 C 0 1 Y N N -12.027 6.541 21.630 6.463 0.340 0.707 C17 IHC 27 IHC C18 C18 C 0 1 Y N N -16.085 3.222 24.631 -3.524 -0.734 -0.323 C18 IHC 28 IHC C19 C19 C 0 1 Y N N -17.287 3.776 24.196 -4.626 0.056 -0.706 C19 IHC 29 IHC S S S 0 1 Y N N -14.354 1.394 24.794 -2.110 -2.380 1.046 S IHC 30 IHC H1 H1 H 0 1 N N N -11.970 1.376 25.330 0.529 -0.288 0.312 H1 IHC 31 IHC H2 H2 H 0 1 N N N -21.389 5.702 20.999 -10.903 2.368 0.116 H2 IHC 32 IHC H3 H3 H 0 1 N N N -20.656 2.123 22.313 -7.752 1.096 1.495 H3 IHC 33 IHC H4 H4 H 0 1 N N N -19.386 2.583 21.129 -8.378 -0.260 0.526 H4 IHC 34 IHC H5 H5 H 0 1 N N N -18.476 1.184 22.348 -6.779 -0.732 1.777 H5 IHC 35 IHC H6 H6 H 0 1 N N N -16.344 0.180 23.120 -4.877 -2.119 2.472 H6 IHC 36 IHC H7 H7 H 0 1 N N N -12.841 2.297 27.297 -0.091 -1.813 -1.983 H7 IHC 37 IHC H8 H8 H 0 1 N N N -12.502 3.920 26.605 0.219 -2.931 -0.633 H8 IHC 38 IHC H9 H9 H 0 1 N N N -9.946 4.292 21.083 5.778 -1.210 -1.659 H9 IHC 39 IHC H10 H10 H 0 1 N N N -15.250 5.314 19.911 5.715 4.119 0.584 H10 IHC 40 IHC H11 H11 H 0 1 N N N -14.590 7.687 19.729 7.794 3.303 1.614 H11 IHC 41 IHC H12 H12 H 0 1 N N N -12.526 8.469 20.838 8.276 0.893 1.691 H12 IHC 42 IHC H13 H13 H 0 1 N N N -17.556 4.779 24.492 -4.567 0.666 -1.596 H13 IHC 43 # 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 IHC C15 C14 DOUB Y N 1 IHC C15 C16 SING Y N 2 IHC C14 C13 SING Y N 3 IHC O2 C1 DOUB N N 4 IHC C16 C17 DOUB Y N 5 IHC C13 CL1 SING N N 6 IHC C13 C12 DOUB Y N 7 IHC C1 O1 SING N N 8 IHC C1 C2 SING N N 9 IHC C17 C12 SING Y N 10 IHC C17 CL2 SING N N 11 IHC C12 C11 SING N N 12 IHC C2 O3 SING N N 13 IHC C10 C11 DOUB Y N 14 IHC C10 N3 SING Y N 15 IHC C11 N4 SING Y N 16 IHC N3 N2 DOUB Y N 17 IHC O3 C3 SING N N 18 IHC C4 C3 DOUB Y N 19 IHC C4 C5 SING Y N 20 IHC C3 C19 SING Y N 21 IHC C5 C6 DOUB Y N 22 IHC N4 C9 DOUB Y N 23 IHC N2 C9 SING Y N 24 IHC C19 C18 DOUB Y N 25 IHC C6 C18 SING Y N 26 IHC C6 S SING Y N 27 IHC C9 N1 SING N N 28 IHC C18 N5 SING Y N 29 IHC S C7 SING Y N 30 IHC N5 C7 DOUB Y N 31 IHC N1 C8 SING N N 32 IHC C7 C8 SING N N 33 IHC N1 H1 SING N N 34 IHC O1 H2 SING N N 35 IHC C2 H3 SING N N 36 IHC C2 H4 SING N N 37 IHC C4 H5 SING N N 38 IHC C5 H6 SING N N 39 IHC C8 H7 SING N N 40 IHC C8 H8 SING N N 41 IHC C10 H9 SING N N 42 IHC C14 H10 SING N N 43 IHC C15 H11 SING N N 44 IHC C16 H12 SING N N 45 IHC C19 H13 SING N N 46 # 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 IHC SMILES ACDLabs 12.01 "Clc1cccc(Cl)c1c2nc(nnc2)NCc3nc4cc(OCC(=O)O)ccc4s3" IHC InChI InChI 1.03 "InChI=1S/C19H13Cl2N5O3S/c20-11-2-1-3-12(21)18(11)14-7-23-26-19(25-14)22-8-16-24-13-6-10(29-9-17(27)28)4-5-15(13)30-16/h1-7H,8-9H2,(H,27,28)(H,22,25,26)" IHC InChIKey InChI 1.03 VNZNZAJGDVEIIU-UHFFFAOYSA-N IHC SMILES_CANONICAL CACTVS 3.370 "OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1" IHC SMILES CACTVS 3.370 "OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1" IHC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Cl)c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl" IHC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Cl)c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl" # 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 IHC "SYSTEMATIC NAME" ACDLabs 12.01 "{[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid" IHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[2-[[[5-[2,6-bis(chloranyl)phenyl]-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 IHC "Create component" 2012-03-26 RCSB IHC "Initial release" 2012-12-21 RCSB #