data_50Z # _chem_comp.id 50Z _chem_comp.name "[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-16 _chem_comp.pdbx_modified_date 2012-10-26 _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 260.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50Z _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 3S0O _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 50Z N1 N1 N 0 1 Y N N 64.794 82.174 -86.573 1.856 -1.206 -0.078 N1 50Z 1 50Z C2 C2 C 0 1 Y N N 65.749 81.239 -86.749 0.665 -1.755 -0.027 C2 50Z 2 50Z N3 N3 N 0 1 N N N 66.267 81.019 -87.978 0.463 -3.124 0.013 N3 50Z 3 50Z C4 C4 C 0 1 Y N N 66.109 80.556 -85.572 -0.369 -0.834 -0.017 C4 50Z 4 50Z C5 C5 C 0 1 N N N 67.034 79.540 -85.440 -1.742 -1.130 0.033 C5 50Z 5 50Z C6 C6 C 0 1 Y N N 67.318 78.869 -84.122 -2.737 -0.031 0.037 C6 50Z 6 50Z C8 C8 C 0 1 Y N N 67.298 78.859 -81.643 -3.176 2.234 -0.005 C8 50Z 7 50Z N8 N8 N 0 1 Y N N 67.032 79.510 -82.881 -2.325 1.230 -0.007 N8 50Z 8 50Z C9 C9 C 0 1 Y N N 67.840 77.591 -81.642 -4.541 2.009 0.044 C9 50Z 9 50Z C10 C10 C 0 1 Y N N 68.130 76.939 -82.821 -5.015 0.706 0.085 C10 50Z 10 50Z C11 C11 C 0 1 Y N N 67.878 77.556 -84.081 -4.097 -0.331 0.082 C11 50Z 11 50Z O12 O12 O 0 1 N N N 67.715 79.083 -86.526 -2.115 -2.290 0.073 O12 50Z 12 50Z S13 S13 S 0 1 Y N N 65.205 81.146 -84.232 0.347 0.774 -0.079 S13 50Z 13 50Z C14 C14 C 0 1 Y N N 64.402 82.239 -85.283 1.914 0.095 -0.112 C14 50Z 14 50Z N15 N15 N 0 1 N N N 63.427 83.124 -84.880 3.079 0.823 -0.167 N15 50Z 15 50Z C16 C16 C 0 1 N N N 62.976 83.196 -83.495 4.372 0.135 -0.191 C16 50Z 16 50Z C17 C17 C 0 1 N N N 62.021 82.070 -83.160 5.482 1.153 -0.251 C17 50Z 17 50Z C18 C18 C 0 1 N N N 62.317 81.118 -82.071 6.433 1.139 0.650 C18 50Z 18 50Z HN3 HN3 H 0 1 N N N 65.832 81.632 -88.638 1.222 -3.727 0.004 HN3 50Z 19 50Z HN3A HN3A H 0 0 N N N 67.252 81.192 -87.960 -0.439 -3.480 0.051 HN3A 50Z 20 50Z H8 H8 H 0 1 N N N 67.076 79.356 -80.710 -2.804 3.247 -0.041 H8 50Z 21 50Z H9 H9 H 0 1 N N N 68.041 77.100 -80.701 -5.231 2.840 0.045 H9 50Z 22 50Z H10 H10 H 0 1 N N N 68.554 75.946 -82.790 -6.076 0.505 0.123 H10 50Z 23 50Z H11 H11 H 0 1 N N N 68.109 77.034 -84.998 -4.431 -1.358 0.113 H11 50Z 24 50Z HN15 HN15 H 0 0 N N N 63.786 84.033 -85.092 3.045 1.792 -0.189 HN15 50Z 25 50Z H16 H16 H 0 1 N N N 63.852 83.125 -82.834 4.480 -0.467 0.711 H16 50Z 26 50Z H16A H16A H 0 0 N N N 62.460 84.155 -83.340 4.424 -0.511 -1.067 H16A 50Z 27 50Z H17 H17 H 0 1 N N N 61.108 81.961 -83.727 5.493 1.895 -1.036 H17 50Z 28 50Z H18 H18 H 0 1 N N N 61.623 80.321 -81.847 7.229 1.868 0.607 H18 50Z 29 50Z H18A H18A H 0 0 N N N 63.227 81.218 -81.498 6.423 0.397 1.435 H18A 50Z 30 # 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 50Z N1 C2 SING Y N 1 50Z N1 C14 DOUB Y N 2 50Z C2 N3 SING N N 3 50Z C2 C4 DOUB Y N 4 50Z C4 C5 SING N N 5 50Z C4 S13 SING Y N 6 50Z C5 C6 SING N N 7 50Z C5 O12 DOUB N N 8 50Z C6 N8 DOUB Y N 9 50Z C6 C11 SING Y N 10 50Z C8 N8 SING Y N 11 50Z C8 C9 DOUB Y N 12 50Z C9 C10 SING Y N 13 50Z C10 C11 DOUB Y N 14 50Z S13 C14 SING Y N 15 50Z C14 N15 SING N N 16 50Z N15 C16 SING N N 17 50Z C16 C17 SING N N 18 50Z C17 C18 DOUB N N 19 50Z N3 HN3 SING N N 20 50Z N3 HN3A SING N N 21 50Z C8 H8 SING N N 22 50Z C9 H9 SING N N 23 50Z C10 H10 SING N N 24 50Z C11 H11 SING N N 25 50Z N15 HN15 SING N N 26 50Z C16 H16 SING N N 27 50Z C16 H16A SING N N 28 50Z C17 H17 SING N N 29 50Z C18 H18 SING N N 30 50Z C18 H18A SING N N 31 # 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 50Z SMILES ACDLabs 12.01 "O=C(c1sc(nc1N)NC\C=C)c2ncccc2" 50Z SMILES_CANONICAL CACTVS 3.370 "Nc1nc(NCC=C)sc1C(=O)c2ccccn2" 50Z SMILES CACTVS 3.370 "Nc1nc(NCC=C)sc1C(=O)c2ccccn2" 50Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C=CCNc1nc(c(s1)C(=O)c2ccccn2)N" 50Z SMILES "OpenEye OEToolkits" 1.7.2 "C=CCNc1nc(c(s1)C(=O)c2ccccn2)N" 50Z InChI InChI 1.03 "InChI=1S/C12H12N4OS/c1-2-6-15-12-16-11(13)10(18-12)9(17)8-5-3-4-7-14-8/h2-5,7H,1,6,13H2,(H,15,16)" 50Z InChIKey InChI 1.03 UJHTWFHWKSDNFF-UHFFFAOYSA-N # 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 50Z "SYSTEMATIC NAME" ACDLabs 12.01 "[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone" 50Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-pyridin-2-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 50Z "Create component" 2011-05-16 RCSB 50Z "Modify aromatic_flag" 2011-06-04 RCSB 50Z "Modify descriptor" 2011-06-04 RCSB 50Z "Initial release" 2012-10-26 RCSB #