data_5J4 # _chem_comp.id 5J4 _chem_comp.name "2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 N3 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-29 _chem_comp.pdbx_modified_date 2016-09-23 _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 299.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5J4 _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 5DWV _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 5J4 C1 C1 C 0 1 Y N N -62.137 -23.781 5.392 -3.094 0.399 0.346 C1 5J4 1 5J4 C2 C2 C 0 1 Y N N -62.192 -23.508 4.036 -2.836 -0.967 0.468 C2 5J4 2 5J4 C3 C3 C 0 1 Y N N -62.899 -24.283 3.191 -1.563 -1.440 0.429 C3 5J4 3 5J4 C4 C4 C 0 1 Y N N -63.548 -25.329 3.660 -0.471 -0.556 0.263 C4 5J4 4 5J4 C5 C5 C 0 1 Y N N -63.520 -25.655 5.028 -0.735 0.814 0.140 C5 5J4 5 5J4 C6 C6 C 0 1 Y N N -62.797 -24.875 5.894 -2.044 1.286 0.182 C6 5J4 6 5J4 C8 C7 C 0 1 Y N N -64.853 -27.163 3.637 1.665 0.134 0.045 C8 5J4 7 5J4 C10 C8 C 0 1 Y N N -65.731 -28.272 3.114 3.128 -0.011 -0.041 C10 5J4 8 5J4 C12 C9 C 0 1 Y N N -67.127 -29.874 1.851 5.604 0.154 -0.228 C12 5J4 9 5J4 C13 C10 C 0 1 Y N N -67.036 -30.327 3.234 5.089 -1.076 -0.063 C13 5J4 10 5J4 N7 N1 N 0 1 Y N N -64.322 -26.218 2.890 0.834 -0.844 0.202 N7 5J4 11 5J4 S9 S1 S 0 1 Y N N -64.459 -27.039 5.266 0.799 1.661 -0.052 S9 5J4 12 5J4 S11 S2 S 0 1 Y N N -66.324 -28.550 1.678 4.273 1.310 -0.255 S11 5J4 13 5J4 N14 N2 N 0 1 Y N N -66.148 -29.283 3.956 3.782 -1.138 0.034 N14 5J4 14 5J4 N15 N3 N 0 1 N N N -61.401 -22.974 6.284 -4.407 0.869 0.383 N15 5J4 15 5J4 C16 C11 C 0 1 N N N -60.825 -21.655 5.910 -5.411 0.088 -0.044 C16 5J4 16 5J4 C17 C12 C 0 1 N N N -59.685 -21.825 5.099 -6.885 0.182 -0.068 C17 5J4 17 5J4 C18 C13 C 0 1 N N N -59.144 -20.551 5.934 -6.921 -1.085 -0.686 C18 5J4 18 5J4 C19 C14 C 0 1 N N N -60.195 -21.064 7.041 -5.518 -1.232 -0.697 C19 5J4 19 5J4 O20 O1 O 0 1 N N N -67.582 -31.445 3.848 5.873 -2.187 -0.002 O20 5J4 20 5J4 H1 H1 H 0 1 N N N -61.656 -22.655 3.647 -3.658 -1.656 0.596 H1 5J4 21 5J4 H2 H2 H 0 1 N N N -62.933 -24.049 2.137 -1.383 -2.500 0.525 H2 5J4 22 5J4 H3 H3 H 0 1 N N N -62.748 -25.116 6.946 -2.241 2.343 0.087 H3 5J4 23 5J4 H5 H5 H 0 1 N N N -67.669 -30.380 1.065 6.653 0.394 -0.325 H5 5J4 24 5J4 H7 H7 H 0 1 N N N -61.259 -23.306 7.217 -4.594 1.760 0.717 H7 5J4 25 5J4 H9 H9 H 0 1 N N N -59.343 -22.480 4.312 -7.619 0.908 0.250 H9 5J4 26 5J4 H11 H11 H 0 1 N N N -58.430 -19.750 5.810 -7.729 -1.713 -1.030 H11 5J4 27 5J4 H13 H13 H 0 1 N N N -60.346 -20.994 8.108 -4.823 -1.984 -1.038 H13 5J4 28 5J4 H17 H17 H 0 1 N N N -67.326 -31.461 4.763 6.161 -2.416 0.892 H17 5J4 29 # 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 5J4 C1 C2 SING Y N 1 5J4 C1 C6 DOUB Y N 2 5J4 C1 N15 SING N N 3 5J4 C2 C3 DOUB Y N 4 5J4 C3 C4 SING Y N 5 5J4 C4 C5 DOUB Y N 6 5J4 C4 N7 SING Y N 7 5J4 C5 C6 SING Y N 8 5J4 C5 S9 SING Y N 9 5J4 C8 C10 SING N N 10 5J4 C8 N7 DOUB Y N 11 5J4 C8 S9 SING Y N 12 5J4 C10 S11 SING Y N 13 5J4 C10 N14 DOUB Y N 14 5J4 C12 C13 DOUB Y N 15 5J4 C12 S11 SING Y N 16 5J4 C13 N14 SING Y N 17 5J4 C13 O20 SING N N 18 5J4 N15 C16 SING N N 19 5J4 C16 C17 DOUB N N 20 5J4 C16 C19 SING N N 21 5J4 C17 C18 SING N N 22 5J4 C18 C19 DOUB N N 23 5J4 C2 H1 SING N N 24 5J4 C3 H2 SING N N 25 5J4 C6 H3 SING N N 26 5J4 C12 H5 SING N N 27 5J4 N15 H7 SING N N 28 5J4 C17 H9 SING N N 29 5J4 C18 H11 SING N N 30 5J4 C19 H13 SING N N 31 5J4 O20 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 5J4 SMILES ACDLabs 12.01 "c1(ccc3c(c1)sc(c2scc(n2)O)n3)NC4=CC=C4" 5J4 InChI InChI 1.03 "InChI=1S/C14H9N3OS2/c18-12-7-19-13(17-12)14-16-10-5-4-9(6-11(10)20-14)15-8-2-1-3-8/h1-7,15,18H" 5J4 InChIKey InChI 1.03 AMUPGDQXMKYKJQ-UHFFFAOYSA-N 5J4 SMILES_CANONICAL CACTVS 3.385 "Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2" 5J4 SMILES CACTVS 3.385 "Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2" 5J4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1NC3=CC=C3)sc(n2)c4nc(cs4)O" 5J4 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1NC3=CC=C3)sc(n2)c4nc(cs4)O" # 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 5J4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol" 5J4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[6-(cyclobutadienylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5J4 "Create component" 2015-09-29 RCSB 5J4 "Initial release" 2016-09-28 RCSB #