data_O1Z # _chem_comp.id O1Z _chem_comp.name "[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 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 2011-03-29 _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 351.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O1Z _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 3RAH _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 O1Z C1 C1 C 0 1 Y N N 94.617 77.124 -46.052 -4.955 0.330 -0.356 C1 O1Z 1 O1Z S1 S1 S 0 1 Y N N 92.241 81.018 -48.545 0.179 0.332 -0.206 S1 O1Z 2 O1Z C2 C2 C 0 1 Y N N 94.360 76.389 -47.264 -4.916 -1.018 -0.754 C2 O1Z 3 O1Z N2 N2 N 0 1 Y N N 91.865 82.074 -50.889 2.091 -1.162 0.350 N2 O1Z 4 O1Z C3 C3 C 0 1 Y N N 94.163 77.089 -48.510 -3.782 -1.744 -0.585 C3 O1Z 5 O1Z N3 N3 N 0 1 N N N 90.581 83.076 -49.128 2.815 1.053 -0.089 N3 O1Z 6 O1Z O3 O3 O 0 1 N N N 94.608 78.762 -50.885 -1.499 -3.187 0.310 O3 O1Z 7 O1Z C4 C4 C 0 1 Y N N 94.491 79.296 -47.352 -2.642 0.158 0.393 C4 O1Z 8 O1Z N4 N4 N 0 1 N N N 93.281 80.785 -52.301 1.177 -3.315 0.754 N4 O1Z 9 O1Z C5 C5 C 0 1 Y N N 94.687 78.616 -46.097 -3.806 0.923 0.227 C5 O1Z 10 O1Z C6 C6 C 0 1 Y N N 94.806 76.442 -44.788 -6.118 1.102 -0.520 C6 O1Z 11 O1Z C7 C7 C 0 1 Y N N 95.059 77.207 -43.586 -6.125 2.404 -0.125 C7 O1Z 12 O1Z C8 C8 C 0 1 Y N N 95.129 78.651 -43.628 -4.994 2.989 0.442 C8 O1Z 13 O1Z C9 C9 C 0 1 Y N N 94.946 79.359 -44.875 -3.853 2.271 0.627 C9 O1Z 14 O1Z C10 C10 C 0 1 Y N N 94.220 78.546 -48.590 -2.635 -1.166 -0.013 C10 O1Z 15 O1Z C11 C11 C 0 1 N N N 94.001 79.208 -49.753 -1.411 -1.980 0.161 C11 O1Z 16 O1Z C12 C12 C 0 1 Y N N 93.070 80.380 -49.898 -0.148 -1.361 0.154 C12 O1Z 17 O1Z C13 C13 C 0 1 Y N N 92.763 81.071 -51.071 1.062 -1.973 0.428 C13 O1Z 18 O1Z C14 C14 C 0 1 Y N N 91.496 82.153 -49.578 1.851 0.078 0.035 C14 O1Z 19 O1Z C15 C15 C 0 1 N N N 89.997 82.914 -47.788 4.224 0.724 0.140 C15 O1Z 20 O1Z C16 C16 C 0 1 N N N 88.924 81.772 -47.761 4.981 1.986 0.556 C16 O1Z 21 O1Z C17 C17 C 0 1 N N N 88.321 81.602 -46.344 6.453 1.642 0.796 C17 O1Z 22 O1Z C18 C18 C 0 1 N N N 87.725 82.936 -45.825 7.062 1.082 -0.491 C18 O1Z 23 O1Z C19 C19 C 0 1 N N N 88.740 84.105 -45.904 6.304 -0.180 -0.907 C19 O1Z 24 O1Z C20 C20 C 0 1 N N N 89.360 84.249 -47.317 4.833 0.164 -1.147 C20 O1Z 25 O1Z H2 H2 H 0 1 N N N 94.315 75.310 -47.240 -5.790 -1.477 -1.194 H2 O1Z 26 O1Z H3 H3 H 0 1 N N N 93.968 76.520 -49.407 -3.760 -2.779 -0.892 H3 O1Z 27 O1Z HN3 HN3 H 0 1 N N N 91.050 83.959 -49.126 2.561 1.958 -0.329 HN3 O1Z 28 O1Z H4 H4 H 0 1 N N N 94.544 80.374 -47.385 -1.760 0.597 0.835 H4 O1Z 29 O1Z HN4 HN4 H 0 1 N N N 92.896 81.411 -52.979 2.050 -3.696 0.938 HN4 O1Z 30 O1Z HN4A HN4A H 0 0 N N N 94.275 80.890 -52.277 0.384 -3.873 0.799 HN4A O1Z 31 O1Z H6 H6 H 0 1 N N N 94.758 75.364 -44.743 -7.002 0.663 -0.959 H6 O1Z 32 O1Z H7 H7 H 0 1 N N N 95.197 76.693 -42.646 -7.020 2.994 -0.254 H7 O1Z 33 O1Z H8 H8 H 0 1 N N N 95.319 79.205 -42.721 -5.026 4.024 0.747 H8 O1Z 34 O1Z H9 H9 H 0 1 N N N 95.002 80.437 -44.899 -2.985 2.736 1.071 H9 O1Z 35 O1Z H15 H15 H 0 1 N N N 90.809 82.633 -47.101 4.298 -0.022 0.932 H15 O1Z 36 O1Z H16 H16 H 0 1 N N N 88.116 82.025 -48.464 4.907 2.732 -0.235 H16 O1Z 37 O1Z H16A H16A H 0 0 N N N 89.402 80.827 -48.060 4.547 2.385 1.473 H16A O1Z 38 O1Z H17 H17 H 0 1 N N N 87.522 80.847 -46.385 6.993 2.541 1.092 H17 O1Z 39 O1Z H17A H17A H 0 0 N N N 89.114 81.275 -45.656 6.527 0.896 1.587 H17A O1Z 40 O1Z H18 H18 H 0 1 N N N 86.850 83.191 -46.441 6.988 1.828 -1.282 H18 O1Z 41 O1Z H18A H18A H 0 0 N N N 87.428 82.801 -44.774 8.110 0.837 -0.320 H18A O1Z 42 O1Z H19 H19 H 0 1 N N N 88.217 85.040 -45.654 6.738 -0.579 -1.824 H19 O1Z 43 O1Z H19A H19A H 0 0 N N N 89.550 83.915 -45.184 6.379 -0.926 -0.116 H19A O1Z 44 O1Z H20 H20 H 0 1 N N N 90.139 85.025 -47.287 4.293 -0.735 -1.443 H20 O1Z 45 O1Z H20A H20A H 0 0 N N N 88.569 84.536 -48.026 4.759 0.910 -1.938 H20A O1Z 46 # 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 O1Z C2 C1 DOUB Y N 1 O1Z C5 C1 SING Y N 2 O1Z C1 C6 SING Y N 3 O1Z C12 S1 SING Y N 4 O1Z C14 S1 SING Y N 5 O1Z C3 C2 SING Y N 6 O1Z C2 H2 SING N N 7 O1Z C13 N2 SING Y N 8 O1Z N2 C14 DOUB Y N 9 O1Z C10 C3 DOUB Y N 10 O1Z C3 H3 SING N N 11 O1Z C14 N3 SING N N 12 O1Z N3 C15 SING N N 13 O1Z N3 HN3 SING N N 14 O1Z O3 C11 DOUB N N 15 O1Z C10 C4 SING Y N 16 O1Z C4 C5 DOUB Y N 17 O1Z C4 H4 SING N N 18 O1Z N4 C13 SING N N 19 O1Z N4 HN4 SING N N 20 O1Z N4 HN4A SING N N 21 O1Z C5 C9 SING Y N 22 O1Z C6 C7 DOUB Y N 23 O1Z C6 H6 SING N N 24 O1Z C8 C7 SING Y N 25 O1Z C7 H7 SING N N 26 O1Z C9 C8 DOUB Y N 27 O1Z C8 H8 SING N N 28 O1Z C9 H9 SING N N 29 O1Z C11 C10 SING N N 30 O1Z C12 C11 SING N N 31 O1Z C13 C12 DOUB Y N 32 O1Z C15 C16 SING N N 33 O1Z C15 C20 SING N N 34 O1Z C15 H15 SING N N 35 O1Z C16 C17 SING N N 36 O1Z C16 H16 SING N N 37 O1Z C16 H16A SING N N 38 O1Z C17 C18 SING N N 39 O1Z C17 H17 SING N N 40 O1Z C17 H17A SING N N 41 O1Z C19 C18 SING N N 42 O1Z C18 H18 SING N N 43 O1Z C18 H18A SING N N 44 O1Z C20 C19 SING N N 45 O1Z C19 H19 SING N N 46 O1Z C19 H19A SING N N 47 O1Z C20 H20 SING N N 48 O1Z C20 H20A SING N N 49 # 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 O1Z SMILES ACDLabs 12.01 "O=C(c1sc(nc1N)NC2CCCCC2)c4cc3ccccc3cc4" O1Z SMILES_CANONICAL CACTVS 3.370 "Nc1nc(NC2CCCCC2)sc1C(=O)c3ccc4ccccc4c3" O1Z SMILES CACTVS 3.370 "Nc1nc(NC2CCCCC2)sc1C(=O)c3ccc4ccccc4c3" O1Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2cc(ccc2c1)C(=O)c3c(nc(s3)NC4CCCCC4)N" O1Z SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2cc(ccc2c1)C(=O)c3c(nc(s3)NC4CCCCC4)N" O1Z InChI InChI 1.03 "InChI=1S/C20H21N3OS/c21-19-18(25-20(23-19)22-16-8-2-1-3-9-16)17(24)15-11-10-13-6-4-5-7-14(13)12-15/h4-7,10-12,16H,1-3,8-9,21H2,(H,22,23)" O1Z InChIKey InChI 1.03 SVWJDTLRFATPCQ-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 O1Z "SYSTEMATIC NAME" ACDLabs 12.01 "[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone" O1Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[4-azanyl-2-(cyclohexylamino)-1,3-thiazol-5-yl]-naphthalen-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 O1Z "Create component" 2011-03-29 RCSB O1Z "Modify aromatic_flag" 2011-06-04 RCSB O1Z "Modify descriptor" 2011-06-04 RCSB O1Z "Initial release" 2012-10-26 RCSB #