data_456 # _chem_comp.id 456 _chem_comp.name "N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-06 _chem_comp.pdbx_modified_date 2016-01-29 _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 305.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 456 _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 4XZ4 _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 456 C1 C1 C 0 1 N N N 14.332 62.148 23.668 7.059 0.035 0.281 C1 456 1 456 C2 C2 C 0 1 N N N 15.792 62.071 23.261 5.567 0.244 0.271 C2 456 2 456 C7 C3 C 0 1 Y N N 20.067 60.081 23.704 1.225 -1.102 -0.459 C7 456 3 456 C8 C4 C 0 1 Y N N 20.314 60.889 22.644 1.023 0.152 -0.015 C8 456 4 456 C10 C5 C 0 1 N N N 21.634 61.016 21.904 -0.332 0.799 0.140 C10 456 5 456 C12 C6 C 0 1 N N N 22.356 59.273 23.350 -1.220 -1.419 -0.260 C12 456 6 456 C13 C7 C 0 1 N N N 21.152 59.215 24.290 0.066 -2.010 -0.848 C13 456 7 456 C17 C8 C 0 1 Y N N 26.280 60.390 20.623 -5.070 1.463 -0.019 C17 456 8 456 C18 C9 C 0 1 Y N N 25.193 61.155 20.150 -4.775 0.134 0.258 C18 456 9 456 O3 O1 O 0 1 N N N 16.166 62.812 22.360 5.101 1.306 0.626 O3 456 10 456 N4 N1 N 0 1 N N N 16.646 61.190 23.888 4.750 -0.750 -0.132 N4 456 11 456 C5 C10 C 0 1 Y N N 18.001 61.001 23.553 3.374 -0.557 -0.142 C5 456 12 456 N6 N2 N 0 1 Y N N 18.811 60.168 24.160 2.504 -1.442 -0.509 N6 456 13 456 S9 S1 S 0 1 Y N N 18.827 61.765 22.232 2.583 0.880 0.339 S9 456 14 456 N11 N3 N 0 1 N N N 22.723 60.586 22.779 -1.316 0.005 -0.613 N11 456 15 456 C14 C11 C 0 1 Y N N 23.929 60.532 22.031 -2.605 0.483 -0.407 C14 456 16 456 C15 C12 C 0 1 Y N N 25.051 59.784 22.469 -2.906 1.815 -0.678 C15 456 17 456 N16 N4 N 0 1 Y N N 26.187 59.723 21.767 -4.130 2.268 -0.482 N16 456 18 456 N19 N5 N 0 1 Y N N 24.046 61.198 20.864 -3.548 -0.327 0.058 N19 456 19 456 O20 O2 O 0 1 N N N 25.323 61.826 18.957 -5.741 -0.691 0.734 O20 456 20 456 C21 C13 C 0 1 N N N 24.563 63.015 18.680 -5.367 -2.045 0.997 C21 456 21 456 H1 H1 H 0 1 N N N 13.818 62.900 23.052 7.474 0.332 -0.682 H1 456 22 456 H2 H2 H 0 1 N N N 13.858 61.167 23.519 7.505 0.640 1.071 H2 456 23 456 H3 H3 H 0 1 N N N 14.262 62.433 24.728 7.278 -1.017 0.462 H3 456 24 456 H4 H4 H 0 1 N N N 21.613 60.383 21.005 -0.609 0.821 1.194 H4 456 25 456 H5 H5 H 0 1 N N N 21.791 62.064 21.610 -0.301 1.814 -0.255 H5 456 26 456 H6 H6 H 0 1 N N N 22.148 58.596 22.508 -2.081 -1.953 -0.662 H6 456 27 456 H7 H7 H 0 1 N N N 23.228 58.904 23.910 -1.203 -1.522 0.825 H7 456 28 456 H8 H8 H 0 1 N N N 20.796 58.178 24.378 -0.015 -2.059 -1.933 H8 456 29 456 H9 H9 H 0 1 N N N 21.435 59.591 25.284 0.229 -3.009 -0.444 H9 456 30 456 H10 H10 H 0 1 N N N 27.195 60.347 20.050 -6.070 1.837 0.140 H10 456 31 456 H11 H11 H 0 1 N N N 16.275 60.643 24.638 5.123 -1.599 -0.416 H11 456 32 456 H12 H12 H 0 1 N N N 24.986 59.245 23.402 -2.138 2.477 -1.049 H12 456 33 456 H13 H13 H 0 1 N N N 24.818 63.388 17.677 -4.572 -2.063 1.743 H13 456 34 456 H14 H14 H 0 1 N N N 23.489 62.782 18.722 -6.230 -2.594 1.372 H14 456 35 456 H15 H15 H 0 1 N N N 24.801 63.785 19.429 -5.012 -2.509 0.076 H15 456 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 456 C21 O20 SING N N 1 456 O20 C18 SING N N 2 456 C18 C17 DOUB Y N 3 456 C18 N19 SING Y N 4 456 C17 N16 SING Y N 5 456 N19 C14 DOUB Y N 6 456 N16 C15 DOUB Y N 7 456 C10 C8 SING N N 8 456 C10 N11 SING N N 9 456 C14 C15 SING Y N 10 456 C14 N11 SING N N 11 456 S9 C8 SING Y N 12 456 S9 C5 SING Y N 13 456 O3 C2 DOUB N N 14 456 C8 C7 DOUB Y N 15 456 N11 C12 SING N N 16 456 C2 C1 SING N N 17 456 C2 N4 SING N N 18 456 C12 C13 SING N N 19 456 C5 N4 SING N N 20 456 C5 N6 DOUB Y N 21 456 C7 N6 SING Y N 22 456 C7 C13 SING N N 23 456 C1 H1 SING N N 24 456 C1 H2 SING N N 25 456 C1 H3 SING N N 26 456 C10 H4 SING N N 27 456 C10 H5 SING N N 28 456 C12 H6 SING N N 29 456 C12 H7 SING N N 30 456 C13 H8 SING N N 31 456 C13 H9 SING N N 32 456 C17 H10 SING N N 33 456 N4 H11 SING N N 34 456 C15 H12 SING N N 35 456 C21 H13 SING N N 36 456 C21 H14 SING N N 37 456 C21 H15 SING N N 38 # 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 456 SMILES ACDLabs 12.01 "O=C(Nc1nc3c(s1)CN(c2nc(OC)cnc2)CC3)C" 456 InChI InChI 1.03 "InChI=1S/C13H15N5O2S/c1-8(19)15-13-16-9-3-4-18(7-10(9)21-13)11-5-14-6-12(17-11)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,16,19)" 456 InChIKey InChI 1.03 YGHXBCAMJWBJDS-UHFFFAOYSA-N 456 SMILES_CANONICAL CACTVS 3.385 "COc1cncc(n1)N2CCc3nc(NC(C)=O)sc3C2" 456 SMILES CACTVS 3.385 "COc1cncc(n1)N2CCc3nc(NC(C)=O)sc3C2" 456 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1nc2c(s1)CN(CC2)c3cncc(n3)OC" 456 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1nc2c(s1)CN(CC2)c3cncc(n3)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 456 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide" 456 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-(6-methoxypyrazin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 456 "Create component" 2015-02-06 RCSB 456 "Initial release" 2016-02-03 RCSB #