data_Z68 # _chem_comp.id Z68 _chem_comp.name "[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-29 _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 346.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z68 _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 3R9N _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 Z68 C1 C1 C 0 1 Y N N 94.862 76.693 -45.875 5.184 0.506 -0.369 C1 Z68 1 Z68 N1 N1 N 1 1 N N N 94.944 78.913 -44.753 3.921 2.486 0.426 N1 Z68 2 Z68 O1 O1 O -1 1 N N N 94.853 80.247 -44.750 4.903 3.194 0.295 O1 Z68 3 Z68 S1 S1 S 0 1 Y N N 92.184 80.577 -48.309 0.086 0.225 -0.495 S1 Z68 4 Z68 C2 C2 C 0 1 Y N N 94.774 78.215 -45.833 3.996 1.046 0.091 C2 Z68 5 Z68 N2 N2 N 0 1 Y N N 91.803 81.667 -50.650 -1.777 -1.333 0.052 N2 Z68 6 Z68 O2 O2 O 0 1 N N N 95.192 78.396 -43.688 2.876 2.963 0.831 O2 Z68 7 Z68 C3 C3 C 0 1 Y N N 94.467 78.894 -47.159 2.883 0.246 0.239 C3 Z68 8 Z68 N3 N3 N 0 1 N N N 90.505 82.609 -48.893 -2.585 0.813 -0.550 N3 Z68 9 Z68 O3 O3 O 0 1 N N N 94.599 78.445 -50.681 1.904 -3.168 0.310 O3 Z68 10 Z68 C4 C4 C 0 1 Y N N 94.269 78.186 -48.359 2.956 -1.112 -0.077 C4 Z68 11 Z68 N4 N4 N 0 1 N N N 93.243 80.443 -52.078 -0.781 -3.410 0.625 N4 Z68 12 Z68 C5 C5 C 0 1 Y N N 94.371 76.654 -48.327 4.156 -1.651 -0.540 C5 Z68 13 Z68 C6 C6 C 0 1 Y N N 94.648 75.963 -47.165 5.262 -0.838 -0.688 C6 Z68 14 Z68 C7 C7 C 0 1 N N N 93.993 78.844 -49.555 1.766 -1.977 0.085 C7 Z68 15 Z68 C8 C8 C 0 1 Y N N 93.032 79.993 -49.679 0.476 -1.427 -0.021 C8 Z68 16 Z68 C9 C9 C 0 1 Y N N 92.713 80.694 -50.844 -0.715 -2.084 0.228 C9 Z68 17 Z68 C10 C10 C 0 1 Y N N 91.428 81.714 -49.346 -1.582 -0.102 -0.323 C10 Z68 18 Z68 C11 C11 C 0 1 N N N 89.907 82.437 -47.564 -3.986 0.425 -0.371 C11 Z68 19 Z68 C12 C12 C 0 1 N N N 88.804 81.288 -47.551 -4.877 1.320 -1.234 C12 Z68 20 Z68 C13 C13 C 0 1 N N N 88.184 81.122 -46.139 -6.341 0.914 -1.048 C13 Z68 21 Z68 C14 C14 C 0 1 N N N 87.594 82.486 -45.629 -6.730 1.072 0.423 C14 Z68 22 Z68 C15 C15 C 0 1 N N N 88.637 83.649 -45.687 -5.839 0.176 1.286 C15 Z68 23 Z68 C16 C16 C 0 1 N N N 89.283 83.789 -47.099 -4.376 0.582 1.100 C16 Z68 24 Z68 H1 H1 H 0 1 N N N 95.079 76.141 -44.973 6.053 1.137 -0.483 H1 Z68 25 Z68 H3 H3 H 0 1 N N N 94.398 79.972 -47.181 1.956 0.669 0.598 H3 Z68 26 Z68 HN3 HN3 H 0 1 N N N 89.747 82.579 -49.544 -2.364 1.716 -0.828 HN3 Z68 27 Z68 H1N4 H1N4 H 0 0 N N N 92.849 81.075 -52.745 -1.643 -3.826 0.787 H1N4 Z68 28 Z68 H2N4 H2N4 H 0 0 N N N 94.235 80.567 -52.046 0.034 -3.923 0.740 H2N4 Z68 29 Z68 H5 H5 H 0 1 N N N 94.221 76.100 -49.242 4.219 -2.700 -0.786 H5 Z68 30 Z68 H6 H6 H 0 1 N N N 94.711 74.885 -47.186 6.192 -1.254 -1.047 H6 Z68 31 Z68 H11 H11 H 0 1 N N N 90.702 82.132 -46.868 -4.115 -0.615 -0.672 H11 Z68 32 Z68 H112 H112 H 0 0 N N N 88.007 81.551 -48.262 -4.748 2.360 -0.933 H112 Z68 33 Z68 H212 H212 H 0 0 N N N 89.275 80.339 -47.847 -4.600 1.207 -2.282 H212 Z68 34 Z68 H113 H113 H 0 0 N N N 87.377 80.376 -46.186 -6.976 1.552 -1.662 H113 Z68 35 Z68 H213 H213 H 0 0 N N N 88.964 80.784 -45.441 -6.470 -0.126 -1.348 H213 Z68 36 Z68 H114 H114 H 0 0 N N N 86.737 82.754 -46.265 -6.601 2.111 0.724 H114 Z68 37 Z68 H214 H214 H 0 0 N N N 87.273 82.358 -44.585 -7.773 0.782 0.556 H214 Z68 38 Z68 H115 H115 H 0 0 N N N 88.126 84.591 -45.440 -6.116 0.289 2.334 H115 Z68 39 Z68 H215 H215 H 0 0 N N N 89.433 83.443 -44.956 -5.968 -0.863 0.985 H215 Z68 40 Z68 H116 H116 H 0 0 N N N 90.074 84.552 -47.056 -3.740 -0.055 1.714 H116 Z68 41 Z68 H216 H216 H 0 0 N N N 88.508 84.091 -47.819 -4.246 1.622 1.400 H216 Z68 42 # 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 Z68 C1 C2 SING Y N 1 Z68 C1 H1 SING N N 2 Z68 N1 O1 SING N N 3 Z68 N1 O2 DOUB N N 4 Z68 C2 N1 SING N N 5 Z68 N2 C10 DOUB Y N 6 Z68 C3 C2 DOUB Y N 7 Z68 C3 H3 SING N N 8 Z68 N3 C11 SING N N 9 Z68 N3 HN3 SING N N 10 Z68 O3 C7 DOUB N N 11 Z68 C4 C5 DOUB Y N 12 Z68 C4 C3 SING Y N 13 Z68 N4 C9 SING N N 14 Z68 N4 H1N4 SING N N 15 Z68 N4 H2N4 SING N N 16 Z68 C5 C6 SING Y N 17 Z68 C5 H5 SING N N 18 Z68 C6 C1 DOUB Y N 19 Z68 C6 H6 SING N N 20 Z68 C7 C4 SING N N 21 Z68 C8 C7 SING N N 22 Z68 C8 S1 SING Y N 23 Z68 C9 N2 SING Y N 24 Z68 C9 C8 DOUB Y N 25 Z68 C10 N3 SING N N 26 Z68 C10 S1 SING Y N 27 Z68 C11 C12 SING N N 28 Z68 C11 C16 SING N N 29 Z68 C11 H11 SING N N 30 Z68 C12 C13 SING N N 31 Z68 C12 H112 SING N N 32 Z68 C12 H212 SING N N 33 Z68 C13 C14 SING N N 34 Z68 C13 H113 SING N N 35 Z68 C13 H213 SING N N 36 Z68 C14 H114 SING N N 37 Z68 C14 H214 SING N N 38 Z68 C15 C14 SING N N 39 Z68 C15 H115 SING N N 40 Z68 C15 H215 SING N N 41 Z68 C16 C15 SING N N 42 Z68 C16 H116 SING N N 43 Z68 C16 H216 SING N N 44 # 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 Z68 SMILES ACDLabs 12.01 "[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)NC3CCCCC3" Z68 SMILES_CANONICAL CACTVS 3.370 "Nc1nc(NC2CCCCC2)sc1C(=O)c3cccc(c3)[N+]([O-])=O" Z68 SMILES CACTVS 3.370 "Nc1nc(NC2CCCCC2)sc1C(=O)c3cccc(c3)[N+]([O-])=O" Z68 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)NC3CCCCC3)N" Z68 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)NC3CCCCC3)N" Z68 InChI InChI 1.03 "InChI=1S/C16H18N4O3S/c17-15-14(13(21)10-5-4-8-12(9-10)20(22)23)24-16(19-15)18-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,17H2,(H,18,19)" Z68 InChIKey InChI 1.03 FLLZFUOEZYWLNJ-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 Z68 "SYSTEMATIC NAME" ACDLabs 12.01 "[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone" Z68 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[4-azanyl-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(3-nitrophenyl)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 Z68 "Create component" 2011-03-29 RCSB Z68 "Modify descriptor" 2011-06-04 RCSB Z68 "Initial release" 2012-10-26 RCSB #