data_6JH # _chem_comp.id 6JH _chem_comp.name "2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-14 _chem_comp.pdbx_modified_date 2016-07-15 _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 305.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6JH _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 5J4V _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 6JH C4 C1 C 0 1 Y N N -39.513 6.121 24.877 -3.495 0.831 1.162 C4 6JH 1 6JH C5 C2 C 0 1 Y N N -39.771 4.757 24.918 -4.765 1.372 1.107 C5 6JH 2 6JH C6 C3 C 0 1 Y N N -39.669 8.796 23.542 -1.301 -0.998 0.021 C6 6JH 3 6JH N1 N1 N 0 1 Y N N -39.425 12.484 24.271 2.399 -1.187 -0.054 N1 6JH 4 6JH C7 C4 C 0 1 Y N N -39.372 10.185 23.434 -0.027 -1.581 -0.033 C7 6JH 5 6JH C8 C5 C 0 1 Y N N -38.686 10.580 22.279 0.075 -2.973 -0.110 C8 6JH 6 6JH N2 N2 N 0 1 Y N N -40.927 14.408 27.694 5.168 1.803 0.058 N2 6JH 7 6JH C9 C6 C 0 1 Y N N -38.328 9.655 21.313 -1.092 -3.718 -0.130 C9 6JH 8 6JH C10 C7 C 0 1 Y N N -38.666 8.312 21.513 -2.312 -3.070 -0.074 C10 6JH 9 6JH C11 C8 C 0 1 Y N N -39.719 11.208 24.411 1.186 -0.738 -0.009 C11 6JH 10 6JH C12 C9 C 0 1 Y N N -39.899 13.215 25.391 3.395 -0.301 -0.024 C12 6JH 11 6JH C13 C10 C 0 1 Y N N -39.754 14.590 25.563 4.795 -0.508 -0.060 C13 6JH 12 6JH C14 C11 C 0 1 Y N N -40.288 15.129 26.733 5.630 0.566 -0.016 C14 6JH 13 6JH C15 C12 C 0 1 Y N N -41.057 13.078 27.511 3.877 2.061 0.096 C15 6JH 14 6JH C16 C13 C 0 1 Y N N -40.557 12.445 26.372 2.949 1.027 0.056 C16 6JH 15 6JH S S1 S 0 1 Y N N -40.597 10.799 25.918 1.189 1.018 0.086 S 6JH 16 6JH N N3 N 0 1 Y N N -39.324 7.866 22.597 -2.385 -1.755 0.004 N 6JH 17 6JH O O1 O 0 1 N N N -40.330 8.345 24.632 -1.423 0.350 0.097 O 6JH 18 6JH C3 C14 C 0 1 Y N N -40.586 6.984 24.673 -2.672 0.882 0.046 C3 6JH 19 6JH C2 C15 C 0 1 Y N N -41.893 6.539 24.510 -3.128 1.475 -1.123 C2 6JH 20 6JH C1 C16 C 0 1 Y N N -42.123 5.167 24.556 -4.399 2.015 -1.172 C1 6JH 21 6JH C C17 C 0 1 Y N N -41.069 4.282 24.759 -5.219 1.958 -0.060 C 6JH 22 6JH H1 H1 H 0 1 N N N -38.510 6.501 25.000 -3.141 0.373 2.074 H1 6JH 23 6JH H2 H2 H 0 1 N N N -38.960 4.061 25.074 -5.405 1.337 1.977 H2 6JH 24 6JH H3 H3 H 0 1 N N N -38.433 11.621 22.140 1.040 -3.456 -0.153 H3 6JH 25 6JH H4 H4 H 0 1 N N N -37.799 9.964 20.424 -1.050 -4.795 -0.193 H4 6JH 26 6JH H5 H5 H 0 1 N N N -38.383 7.595 20.756 -3.222 -3.652 -0.089 H5 6JH 27 6JH H6 H6 H 0 1 N N N -39.255 15.206 24.829 5.196 -1.508 -0.121 H6 6JH 28 6JH H7 H7 H 0 1 N N N -40.187 16.193 26.887 6.697 0.404 -0.044 H7 6JH 29 6JH H8 H8 H 0 1 N N N -41.560 12.489 28.264 3.537 3.084 0.157 H8 6JH 30 6JH H9 H9 H 0 1 N N N -42.704 7.235 24.353 -2.487 1.520 -1.991 H9 6JH 31 6JH H10 H10 H 0 1 N N N -43.126 4.787 24.433 -4.753 2.477 -2.081 H10 6JH 32 6JH H11 H11 H 0 1 N N N -41.260 3.219 24.793 -6.212 2.380 -0.101 H11 6JH 33 # 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 6JH C9 C10 DOUB Y N 1 6JH C9 C8 SING Y N 2 6JH C10 N SING Y N 3 6JH C8 C7 DOUB Y N 4 6JH N C6 DOUB Y N 5 6JH C7 C6 SING Y N 6 6JH C7 C11 SING N N 7 6JH C6 O SING N N 8 6JH N1 C11 DOUB Y N 9 6JH N1 C12 SING Y N 10 6JH C11 S SING Y N 11 6JH C2 C1 DOUB Y N 12 6JH C2 C3 SING Y N 13 6JH C1 C SING Y N 14 6JH O C3 SING N N 15 6JH C3 C4 DOUB Y N 16 6JH C C5 DOUB Y N 17 6JH C4 C5 SING Y N 18 6JH C12 C13 DOUB Y N 19 6JH C12 C16 SING Y N 20 6JH C13 C14 SING Y N 21 6JH S C16 SING Y N 22 6JH C16 C15 DOUB Y N 23 6JH C14 N2 DOUB Y N 24 6JH C15 N2 SING Y N 25 6JH C4 H1 SING N N 26 6JH C5 H2 SING N N 27 6JH C8 H3 SING N N 28 6JH C9 H4 SING N N 29 6JH C10 H5 SING N N 30 6JH C13 H6 SING N N 31 6JH C14 H7 SING N N 32 6JH C15 H8 SING N N 33 6JH C2 H9 SING N N 34 6JH C1 H10 SING N N 35 6JH C H11 SING N N 36 # 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 6JH SMILES ACDLabs 12.01 "c1ccccc1Oc4c(c3nc2ccncc2s3)cccn4" 6JH InChI InChI 1.03 "InChI=1S/C17H11N3OS/c1-2-5-12(6-3-1)21-16-13(7-4-9-19-16)17-20-14-8-10-18-11-15(14)22-17/h1-11H" 6JH InChIKey InChI 1.03 BEFVRNYCLDLVCZ-UHFFFAOYSA-N 6JH SMILES_CANONICAL CACTVS 3.385 "O(c1ccccc1)c2ncccc2c3sc4cnccc4n3" 6JH SMILES CACTVS 3.385 "O(c1ccccc1)c2ncccc2c3sc4cnccc4n3" 6JH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Oc2c(cccn2)c3nc4ccncc4s3" 6JH SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Oc2c(cccn2)c3nc4ccncc4s3" # 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 6JH "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine" 6JH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(2-phenoxypyridin-3-yl)-[1,3]thiazolo[5,4-c]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6JH "Create component" 2016-04-14 RCSB 6JH "Initial release" 2016-07-20 RCSB #