data_0T6 # _chem_comp.id 0T6 _chem_comp.name "1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-31 _chem_comp.pdbx_modified_date 2012-08-31 _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 354.790 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0T6 _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 4FCD _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 0T6 C1 C1 C 0 1 N N N 21.210 -12.709 -30.871 1.820 4.542 0.357 C1 0T6 1 0T6 C2 C2 C 0 1 Y N N 20.956 -12.052 -32.165 1.473 3.076 0.352 C2 0T6 2 0T6 C3 C3 C 0 1 Y N N 21.345 -12.464 -33.422 0.205 2.542 0.236 C3 0T6 3 0T6 N1 N1 N 0 1 Y N N 22.039 -13.548 -33.857 -1.016 3.080 0.104 N1 0T6 4 0T6 N2 N2 N 0 1 Y N N 22.295 -13.747 -35.073 -2.077 2.359 0.012 N2 0T6 5 0T6 C4 C4 C 0 1 Y N N 21.844 -12.813 -36.043 -2.021 1.012 0.045 C4 0T6 6 0T6 C5 C5 C 0 1 Y N N 21.111 -11.660 -35.672 -0.772 0.374 0.182 C5 0T6 7 0T6 N3 N3 N 0 1 Y N N 20.867 -11.504 -34.290 0.361 1.167 0.279 N3 0T6 8 0T6 C6 C6 C 0 1 Y N N 20.210 -10.545 -33.522 1.689 0.918 0.416 C6 0T6 9 0T6 N4 N4 N 0 1 Y N N 20.260 -10.874 -32.241 2.336 2.068 0.452 N4 0T6 10 0T6 C7 C7 C 0 1 Y N N 19.533 -9.336 -33.991 2.308 -0.420 0.505 C7 0T6 11 0T6 C8 C8 C 0 1 Y N N 20.021 -8.058 -33.656 2.479 -1.032 1.748 C8 0T6 12 0T6 C9 C9 C 0 1 Y N N 19.359 -6.909 -34.110 3.058 -2.282 1.824 C9 0T6 13 0T6 C10 C10 C 0 1 Y N N 18.204 -7.020 -34.893 3.469 -2.930 0.672 C10 0T6 14 0T6 C11 C11 C 0 1 Y N N 17.704 -8.284 -35.225 3.302 -2.330 -0.563 C11 0T6 15 0T6 C12 C12 C 0 1 Y N N 18.368 -9.436 -34.771 2.719 -1.081 -0.655 C12 0T6 16 0T6 CL1 CL1 CL 0 0 N N N 17.745 -10.999 -35.197 2.511 -0.329 -2.206 CL1 0T6 17 0T6 C13 C13 C 0 1 Y N N 20.681 -10.756 -36.638 -0.699 -1.007 0.217 C13 0T6 18 0T6 C14 C14 C 0 1 Y N N 20.966 -10.968 -37.987 -1.858 -1.763 0.117 C14 0T6 19 0T6 C15 C15 C 0 1 Y N N 21.689 -12.113 -38.375 -3.095 -1.143 -0.019 C15 0T6 20 0T6 C16 C16 C 0 1 Y N N 22.136 -13.041 -37.407 -3.186 0.235 -0.055 C16 0T6 21 0T6 O1 O1 O 0 1 N N N 22.856 -14.196 -37.662 -4.397 0.835 -0.188 O1 0T6 22 0T6 C17 C17 C 0 1 N N N 23.515 -14.373 -38.916 -5.538 -0.020 -0.284 C17 0T6 23 0T6 O2 O2 O 0 1 N N N 20.452 -9.962 -38.768 -1.783 -3.119 0.152 O2 0T6 24 0T6 C18 C18 C 0 1 N N N 20.763 -9.905 -40.154 -3.013 -3.839 0.045 C18 0T6 25 0T6 H1 H1 H 0 1 N N N 20.766 -12.111 -30.062 1.802 4.916 1.381 H1 0T6 26 0T6 H2 H2 H 0 1 N N N 20.759 -13.712 -30.875 2.816 4.682 -0.063 H2 0T6 27 0T6 H3 H3 H 0 1 N N N 22.295 -12.795 -30.710 1.093 5.090 -0.243 H3 0T6 28 0T6 H4 H4 H 0 1 N N N 20.908 -7.963 -33.047 2.160 -0.528 2.648 H4 0T6 29 0T6 H5 H5 H 0 1 N N N 19.742 -5.932 -33.854 3.191 -2.756 2.785 H5 0T6 30 0T6 H6 H6 H 0 1 N N N 17.699 -6.131 -35.241 3.922 -3.908 0.738 H6 0T6 31 0T6 H7 H7 H 0 1 N N N 16.812 -8.374 -35.827 3.625 -2.841 -1.458 H7 0T6 32 0T6 H8 H8 H 0 1 N N N 20.121 -9.882 -36.341 0.258 -1.495 0.322 H8 0T6 33 0T6 H9 H9 H 0 1 N N N 21.903 -12.283 -39.420 -3.990 -1.742 -0.096 H9 0T6 34 0T6 H10 H10 H 0 1 N N N 24.029 -15.345 -38.927 -5.435 -0.667 -1.156 H10 0T6 35 0T6 H11 H11 H 0 1 N N N 22.773 -14.342 -39.728 -5.611 -0.631 0.615 H11 0T6 36 0T6 H12 H12 H 0 1 N N N 24.251 -13.568 -39.060 -6.438 0.586 -0.386 H12 0T6 37 0T6 H13 H13 H 0 1 N N N 20.263 -9.036 -40.607 -3.670 -3.561 0.868 H13 0T6 38 0T6 H14 H14 H 0 1 N N N 21.851 -9.809 -40.282 -3.494 -3.597 -0.902 H14 0T6 39 0T6 H15 H15 H 0 1 N N N 20.416 -10.826 -40.646 -2.812 -4.910 0.087 H15 0T6 40 # 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 0T6 C18 O2 SING N N 1 0T6 C17 O1 SING N N 2 0T6 O2 C14 SING N N 3 0T6 C15 C14 DOUB Y N 4 0T6 C15 C16 SING Y N 5 0T6 C14 C13 SING Y N 6 0T6 O1 C16 SING N N 7 0T6 C16 C4 DOUB Y N 8 0T6 C13 C5 DOUB Y N 9 0T6 C4 C5 SING Y N 10 0T6 C4 N2 SING Y N 11 0T6 C5 N3 SING Y N 12 0T6 C11 C10 DOUB Y N 13 0T6 C11 C12 SING Y N 14 0T6 CL1 C12 SING N N 15 0T6 N2 N1 DOUB Y N 16 0T6 C10 C9 SING Y N 17 0T6 C12 C7 DOUB Y N 18 0T6 N3 C6 SING Y N 19 0T6 N3 C3 SING Y N 20 0T6 C9 C8 DOUB Y N 21 0T6 C7 C8 SING Y N 22 0T6 C7 C6 SING N N 23 0T6 N1 C3 SING Y N 24 0T6 C6 N4 DOUB Y N 25 0T6 C3 C2 DOUB Y N 26 0T6 N4 C2 SING Y N 27 0T6 C2 C1 SING N N 28 0T6 C1 H1 SING N N 29 0T6 C1 H2 SING N N 30 0T6 C1 H3 SING N N 31 0T6 C8 H4 SING N N 32 0T6 C9 H5 SING N N 33 0T6 C10 H6 SING N N 34 0T6 C11 H7 SING N N 35 0T6 C13 H8 SING N N 36 0T6 C15 H9 SING N N 37 0T6 C17 H10 SING N N 38 0T6 C17 H11 SING N N 39 0T6 C17 H12 SING N N 40 0T6 C18 H13 SING N N 41 0T6 C18 H14 SING N N 42 0T6 C18 H15 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 0T6 SMILES ACDLabs 12.01 "Clc4ccccc4c3nc(c2nnc1c(OC)cc(OC)cc1n23)C" 0T6 InChI InChI 1.03 "InChI=1S/C18H15ClN4O2/c1-10-17-22-21-16-14(8-11(24-2)9-15(16)25-3)23(17)18(20-10)12-6-4-5-7-13(12)19/h4-9H,1-3H3" 0T6 InChIKey InChI 1.03 ZXGQTWGCVTUQHJ-UHFFFAOYSA-N 0T6 SMILES_CANONICAL CACTVS 3.370 "COc1cc(OC)c2nnc3n(c2c1)c(nc3C)c4ccccc4Cl" 0T6 SMILES CACTVS 3.370 "COc1cc(OC)c2nnc3n(c2c1)c(nc3C)c4ccccc4Cl" 0T6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2nnc3c(n2c(n1)c4ccccc4Cl)cc(cc3OC)OC" 0T6 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2nnc3c(n2c(n1)c4ccccc4Cl)cc(cc3OC)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 0T6 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine" 0T6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(2-chlorophenyl)-6,8-dimethoxy-3-methyl-imidazo[5,1-c][1,2,4]benzotriazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0T6 "Create component" 2012-05-31 RCSB 0T6 "Initial release" 2012-08-31 RCSB #