data_P95 # _chem_comp.id P95 _chem_comp.name "~{N}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 N6 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-10 _chem_comp.pdbx_modified_date 2018-05-11 _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 382.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P95 _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 5OEQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P95 O19 O1 O 0 1 N N N 16.015 -19.453 32.732 1.832 -0.580 0.008 O19 P95 1 P95 C19 C1 C 0 1 N N N 15.467 -19.013 33.731 2.615 0.352 0.007 C19 P95 2 P95 N20 N1 N 0 1 N N N 14.355 -19.580 34.209 3.942 0.117 0.004 N20 P95 3 P95 C21 C2 C 0 1 Y N N 14.000 -20.858 33.887 4.416 -1.187 0.001 C21 P95 4 P95 N21 N2 N 0 1 Y N N 14.749 -21.608 33.011 3.551 -2.189 -0.004 N21 P95 5 P95 C37 C3 C 0 1 Y N N 14.416 -22.875 32.687 3.969 -3.444 -0.006 C37 P95 6 P95 C39 C4 C 0 1 Y N N 13.278 -23.438 33.265 5.331 -3.703 -0.004 C39 P95 7 P95 C38 C5 C 0 1 Y N N 12.519 -22.665 34.160 6.209 -2.630 0.001 C38 P95 8 P95 N22 N3 N 0 1 Y N N 12.887 -21.402 34.458 5.724 -1.400 -0.002 N22 P95 9 P95 C18 C6 C 0 1 Y N N 16.109 -17.823 34.364 2.115 1.730 0.004 C18 P95 10 P95 C17 C7 C 0 1 Y N N 17.129 -17.034 33.794 2.973 2.893 -0.003 C17 P95 11 P95 C16 C8 C 0 1 Y N N 17.588 -15.969 34.578 2.302 4.037 -0.006 C16 P95 12 P95 S15 S1 S 0 1 Y N N 16.712 -15.941 36.091 0.572 3.744 0.001 S15 P95 13 P95 C14 C9 C 0 1 Y N N 15.739 -17.316 35.718 0.781 2.053 0.001 C14 P95 14 P95 N13 N4 N 0 1 N N N 14.788 -17.835 36.540 -0.252 1.132 0.001 N13 P95 15 P95 C12 C10 C 0 1 N N N 14.325 -17.217 37.649 -1.532 1.554 -0.002 C12 P95 16 P95 O12 O2 O 0 1 N N N 14.651 -16.080 38.007 -1.779 2.745 -0.004 O12 P95 17 P95 C26 C11 C 0 1 Y N N 13.349 -17.957 38.497 -2.635 0.571 -0.002 C26 P95 18 P95 N30 N5 N 0 1 Y N N 12.799 -17.724 39.726 -2.481 -0.710 0.001 N30 P95 19 P95 C29 C12 C 0 1 Y N N 11.914 -18.701 40.151 -3.571 -1.475 0.001 C29 P95 20 P95 C28 C13 C 0 1 Y N N 11.789 -19.706 39.181 -4.763 -0.729 -0.003 C28 P95 21 P95 S27 S2 S 0 1 Y N N 12.730 -19.436 37.818 -4.346 0.980 0.002 S27 P95 22 P95 C31 C14 C 0 1 Y N N 11.159 -18.831 41.325 -3.689 -2.883 0.003 C31 P95 23 P95 N32 N6 N 0 1 Y N N 10.348 -19.906 41.499 -4.867 -3.455 0.002 N32 P95 24 P95 C33 C15 C 0 1 Y N N 10.227 -20.890 40.565 -5.997 -2.766 -0.002 C33 P95 25 P95 C34 C16 C 0 1 Y N N 10.950 -20.815 39.361 -5.987 -1.400 -0.004 C34 P95 26 P95 H1 H1 H 0 1 N N N 13.766 -19.052 34.821 4.566 0.860 0.004 H1 P95 27 P95 H2 H2 H 0 1 N N N 15.019 -23.442 31.993 3.258 -4.257 -0.010 H2 P95 28 P95 H3 H3 H 0 1 N N N 12.985 -24.450 33.029 5.700 -4.718 -0.005 H3 P95 29 P95 H4 H4 H 0 1 N N N 11.634 -23.086 34.613 7.276 -2.797 0.003 H4 P95 30 P95 H5 H5 H 0 1 N N N 17.531 -17.239 32.813 4.052 2.837 -0.006 H5 P95 31 P95 H6 H6 H 0 1 N N N 18.363 -15.273 34.293 2.759 5.015 -0.011 H6 P95 32 P95 H7 H7 H 0 1 N N N 14.407 -18.730 36.309 -0.056 0.182 0.003 H7 P95 33 P95 H8 H8 H 0 1 N N N 11.223 -18.074 42.093 -2.798 -3.494 0.006 H8 P95 34 P95 H9 H9 H 0 1 N N N 9.574 -21.730 40.750 -6.940 -3.291 -0.003 H9 P95 35 P95 H10 H10 H 0 1 N N N 10.862 -21.581 38.605 -6.914 -0.846 -0.007 H10 P95 36 # 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 P95 C37 N21 DOUB Y N 1 P95 C37 C39 SING Y N 2 P95 O19 C19 DOUB N N 3 P95 N21 C21 SING Y N 4 P95 C39 C38 DOUB Y N 5 P95 C19 N20 SING N N 6 P95 C19 C18 SING N N 7 P95 C17 C18 SING Y N 8 P95 C17 C16 DOUB Y N 9 P95 C21 N20 SING N N 10 P95 C21 N22 DOUB Y N 11 P95 C38 N22 SING Y N 12 P95 C18 C14 DOUB Y N 13 P95 C16 S15 SING Y N 14 P95 C14 S15 SING Y N 15 P95 C14 N13 SING N N 16 P95 N13 C12 SING N N 17 P95 C12 O12 DOUB N N 18 P95 C12 C26 SING N N 19 P95 S27 C26 SING Y N 20 P95 S27 C28 SING Y N 21 P95 C26 N30 DOUB Y N 22 P95 C28 C34 DOUB Y N 23 P95 C28 C29 SING Y N 24 P95 C34 C33 SING Y N 25 P95 N30 C29 SING Y N 26 P95 C29 C31 DOUB Y N 27 P95 C33 N32 DOUB Y N 28 P95 C31 N32 SING Y N 29 P95 N20 H1 SING N N 30 P95 C37 H2 SING N N 31 P95 C39 H3 SING N N 32 P95 C38 H4 SING N N 33 P95 C17 H5 SING N N 34 P95 C16 H6 SING N N 35 P95 N13 H7 SING N N 36 P95 C31 H8 SING N N 37 P95 C33 H9 SING N N 38 P95 C34 H10 SING N N 39 # 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 P95 InChI InChI 1.03 "InChI=1S/C16H10N6O2S2/c23-12(22-16-18-4-1-5-19-16)9-3-7-25-14(9)21-13(24)15-20-10-8-17-6-2-11(10)26-15/h1-8H,(H,21,24)(H,18,19,22,23)" P95 InChIKey InChI 1.03 AJCHWWGZVVPQDY-UHFFFAOYSA-N P95 SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1sccc1C(=O)Nc2ncccn2)c3sc4ccncc4n3" P95 SMILES CACTVS 3.385 "O=C(Nc1sccc1C(=O)Nc2ncccn2)c3sc4ccncc4n3" P95 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)NC(=O)c2ccsc2NC(=O)c3nc4cnccc4s3" P95 SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)NC(=O)c2ccsc2NC(=O)c3nc4cnccc4s3" # 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 P95 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P95 "Create component" 2017-07-10 EBI P95 "Initial release" 2018-05-16 RCSB #