data_X02 # _chem_comp.id X02 _chem_comp.name "[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 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 2011-02-17 _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 259.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X02 _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 3QQK _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 X02 C1 C1 C 0 1 N N N 62.609 153.367 -46.975 6.435 -1.111 -0.722 C1 X02 1 X02 C2 C2 C 0 1 N N N 62.949 154.647 -46.753 5.466 -1.214 0.154 C2 X02 2 X02 C3 C3 C 0 1 N N N 64.277 155.221 -47.190 4.364 -0.186 0.182 C3 X02 3 X02 N4 N4 N 0 1 N N N 64.331 155.273 -48.675 3.067 -0.856 0.060 N4 X02 4 X02 C5 C5 C 0 1 Y N N 65.296 154.515 -49.226 1.907 -0.116 0.062 C5 X02 5 X02 N6 N6 N 0 1 Y N N 65.594 154.522 -50.452 1.858 1.181 0.166 N6 X02 6 X02 C7 C7 C 0 1 Y N N 66.660 153.640 -50.881 0.671 1.742 0.152 C7 X02 7 X02 C8 C8 C 0 1 Y N N 67.144 152.947 -49.836 -0.367 0.837 0.024 C8 X02 8 X02 S9 S9 S 0 1 Y N N 66.309 153.373 -48.305 0.337 -0.775 -0.081 S9 X02 9 X02 N10 N10 N 0 1 N N N 67.084 153.530 -52.131 0.477 3.109 0.256 N10 X02 10 X02 C11 C11 C 0 1 N N N 68.235 151.930 -49.875 -1.739 1.148 -0.020 C11 X02 11 X02 C12 C12 C 0 1 Y N N 68.710 151.157 -48.649 -2.745 0.063 -0.015 C12 X02 12 X02 C13 C13 C 0 1 Y N N 67.770 150.483 -47.799 -3.989 0.257 -0.616 C13 X02 13 X02 C14 C14 C 0 1 Y N N 68.224 149.751 -46.661 -4.922 -0.759 -0.609 C14 X02 14 X02 C15 C15 C 0 1 Y N N 69.614 149.685 -46.367 -4.626 -1.969 -0.006 C15 X02 15 X02 C16 C16 C 0 1 Y N N 70.553 150.350 -47.211 -3.395 -2.168 0.592 C16 X02 16 X02 C17 C17 C 0 1 Y N N 70.103 151.083 -48.350 -2.451 -1.162 0.586 C17 X02 17 X02 O18 O18 O 0 1 N N N 68.775 151.684 -50.951 -2.099 2.313 -0.062 O18 X02 18 X02 H1 H1 H 0 1 N N N 63.296 152.706 -47.483 7.224 -1.847 -0.742 H1 X02 19 X02 H1A H1A H 0 1 N N N 61.649 152.998 -46.645 6.442 -0.292 -1.426 H1A X02 20 X02 H2 H2 H 0 1 N N N 62.247 155.290 -46.243 5.456 -2.035 0.855 H2 X02 21 X02 H3 H3 H 0 1 N N N 64.389 156.237 -46.783 4.402 0.362 1.124 H3 X02 22 X02 H3A H3A H 0 1 N N N 65.092 154.584 -46.816 4.493 0.509 -0.648 H3A X02 23 X02 HN4 HN4 H 0 1 N N N 63.451 154.950 -49.025 3.026 -1.822 -0.023 HN4 X02 24 X02 HN10 HN10 H 0 0 N N N 66.557 154.145 -52.718 1.240 3.702 0.344 HN10 X02 25 X02 HN1A HN1A H 0 0 N N N 68.052 153.775 -52.177 -0.421 3.474 0.240 HN1A X02 26 X02 H13 H13 H 0 1 N N N 66.714 150.530 -48.022 -4.220 1.201 -1.087 H13 X02 27 X02 H14 H14 H 0 1 N N N 67.512 149.247 -46.023 -5.885 -0.610 -1.074 H14 X02 28 X02 H15 H15 H 0 1 N N N 69.959 149.132 -45.506 -5.360 -2.761 -0.003 H15 X02 29 X02 H16 H16 H 0 1 N N N 71.608 150.298 -46.987 -3.170 -3.115 1.061 H16 X02 30 X02 H17 H17 H 0 1 N N N 70.818 151.582 -48.987 -1.488 -1.320 1.050 H17 X02 31 # 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 X02 C1 C2 DOUB N N 1 X02 C2 C3 SING N N 2 X02 C3 N4 SING N N 3 X02 N4 C5 SING N N 4 X02 C5 N6 DOUB Y N 5 X02 C5 S9 SING Y N 6 X02 N6 C7 SING Y N 7 X02 C7 C8 DOUB Y N 8 X02 C7 N10 SING N N 9 X02 C8 S9 SING Y N 10 X02 C8 C11 SING N N 11 X02 C11 C12 SING N N 12 X02 C11 O18 DOUB N N 13 X02 C12 C13 DOUB Y N 14 X02 C12 C17 SING Y N 15 X02 C13 C14 SING Y N 16 X02 C14 C15 DOUB Y N 17 X02 C15 C16 SING Y N 18 X02 C16 C17 DOUB Y N 19 X02 C1 H1 SING N N 20 X02 C1 H1A SING N N 21 X02 C2 H2 SING N N 22 X02 C3 H3 SING N N 23 X02 C3 H3A SING N N 24 X02 N4 HN4 SING N N 25 X02 N10 HN10 SING N N 26 X02 N10 HN1A SING N N 27 X02 C13 H13 SING N N 28 X02 C14 H14 SING N N 29 X02 C15 H15 SING N N 30 X02 C16 H16 SING N N 31 X02 C17 H17 SING N N 32 # 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 X02 SMILES ACDLabs 12.01 "O=C(c1sc(nc1N)NC/C=C)c2ccccc2" X02 SMILES_CANONICAL CACTVS 3.370 "Nc1nc(NCC=C)sc1C(=O)c2ccccc2" X02 SMILES CACTVS 3.370 "Nc1nc(NCC=C)sc1C(=O)c2ccccc2" X02 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C=CCNc1nc(c(s1)C(=O)c2ccccc2)N" X02 SMILES "OpenEye OEToolkits" 1.7.0 "C=CCNc1nc(c(s1)C(=O)c2ccccc2)N" X02 InChI InChI 1.03 "InChI=1S/C13H13N3OS/c1-2-8-15-13-16-12(14)11(18-13)10(17)9-6-4-3-5-7-9/h2-7H,1,8,14H2,(H,15,16)" X02 InChIKey InChI 1.03 NJWGWVLFRYCKGD-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 X02 "SYSTEMATIC NAME" ACDLabs 12.01 "[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone" X02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-phenyl-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 X02 "Create component" 2011-02-17 RCSB X02 "Modify aromatic_flag" 2011-06-04 RCSB X02 "Modify descriptor" 2011-06-04 RCSB X02 "Initial release" 2012-10-26 RCSB #