data_AE7 # _chem_comp.id AE7 _chem_comp.name "(3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-13 _chem_comp.pdbx_modified_date 2017-10-06 _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 365.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AE7 _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 5XZE _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 AE7 NAL N1 N 0 1 N N N 110.705 203.191 298.811 -3.100 -1.105 -0.135 NAL AE7 1 AE7 CAW C1 C 0 1 Y N N 110.375 201.954 298.411 -4.279 -0.392 -0.240 CAW AE7 2 AE7 CAJ C2 C 0 1 Y N N 109.304 201.593 297.716 -5.589 -0.816 -0.479 CAJ AE7 3 AE7 CAF C3 C 0 1 Y N N 109.104 200.264 297.386 -6.615 0.102 -0.540 CAF AE7 4 AE7 CAG C4 C 0 1 Y N N 110.033 199.309 297.771 -6.367 1.452 -0.367 CAG AE7 5 AE7 CAK C5 C 0 1 Y N N 111.139 199.725 298.492 -5.071 1.886 -0.128 CAK AE7 6 AE7 CAX C6 C 0 1 Y N N 111.277 201.015 298.787 -4.051 0.974 -0.068 CAX AE7 7 AE7 SAO S1 S 0 1 N N N 112.437 201.748 299.595 -2.309 1.092 0.205 SAO AE7 8 AE7 CAU C7 C 0 1 N N N 111.836 203.183 299.500 -1.974 -0.430 0.101 CAU AE7 9 AE7 NAZ N2 N 0 1 Y N N 112.449 204.222 300.005 -0.747 -0.973 0.230 NAZ AE7 10 AE7 CAS C8 C 0 1 Y N N 112.085 205.502 299.923 0.412 -0.295 0.473 CAS AE7 11 AE7 OAC O1 O 0 1 N N N 110.957 205.925 299.291 0.539 1.050 0.627 OAC AE7 12 AE7 NAM N3 N 0 1 Y N N 113.405 204.088 300.559 -0.434 -2.336 0.146 NAM AE7 13 AE7 CAQ C9 C 0 1 Y N N 113.877 205.250 300.963 0.862 -2.475 0.325 CAQ AE7 14 AE7 CAA C10 C 0 1 N N N 115.185 205.294 301.760 1.617 -3.779 0.312 CAA AE7 15 AE7 CAV C11 C 0 1 Y N N 113.017 206.191 300.545 1.418 -1.212 0.532 CAV AE7 16 AE7 CAY C12 C 0 1 N N R 112.962 207.590 300.663 2.875 -0.915 0.780 CAY AE7 17 AE7 OAN O2 O 0 1 N N N 112.003 208.042 299.716 3.010 0.056 1.854 OAN AE7 18 AE7 CAP C13 C 0 1 N N N 112.795 208.411 298.682 3.626 1.151 1.378 CAP AE7 19 AE7 OAB O3 O 0 1 N N N 112.382 208.661 297.554 3.885 2.142 2.032 OAB AE7 20 AE7 CAR C14 C 0 1 Y N N 114.047 208.658 299.047 3.942 0.978 -0.051 CAR AE7 21 AE7 CAT C15 C 0 1 Y N N 114.174 208.189 300.290 3.490 -0.285 -0.444 CAT AE7 22 AE7 CAI C16 C 0 1 Y N N 115.322 208.322 300.956 3.658 -0.710 -1.742 CAI AE7 23 AE7 CAE C17 C 0 1 Y N N 116.422 208.931 300.377 4.278 0.116 -2.665 CAE AE7 24 AE7 CAD C18 C 0 1 Y N N 116.279 209.425 299.087 4.729 1.369 -2.286 CAD AE7 25 AE7 CAH C19 C 0 1 Y N N 115.059 209.271 298.435 4.566 1.805 -0.988 CAH AE7 26 AE7 H1 H1 H 0 1 N N N 108.586 202.338 297.407 -5.798 -1.867 -0.617 H1 AE7 27 AE7 H2 H2 H 0 1 N N N 108.226 199.971 296.830 -7.624 -0.236 -0.726 H2 AE7 28 AE7 H3 H3 H 0 1 N N N 109.897 198.269 297.515 -7.177 2.164 -0.417 H3 AE7 29 AE7 H5 H5 H 0 1 N N N 111.882 199.010 298.812 -4.867 2.937 0.009 H5 AE7 30 AE7 H8 H8 H 0 1 N N N 115.570 204.272 301.890 1.949 -3.996 -0.703 H8 AE7 31 AE7 H9 H9 H 0 1 N N N 115.926 205.899 301.216 2.484 -3.703 0.969 H9 AE7 32 AE7 H10 H10 H 0 1 N N N 114.998 205.743 302.747 0.966 -4.580 0.660 H10 AE7 33 AE7 H11 H11 H 0 1 N N N 112.673 207.888 301.682 3.405 -1.832 1.036 H11 AE7 34 AE7 H12 H12 H 0 1 N N N 115.395 207.947 301.966 3.308 -1.687 -2.040 H12 AE7 35 AE7 H13 H13 H 0 1 N N N 117.358 209.019 300.909 4.410 -0.218 -3.683 H13 AE7 36 AE7 H14 H14 H 0 1 N N N 117.103 209.922 298.597 5.212 2.008 -3.011 H14 AE7 37 AE7 H15 H15 H 0 1 N N N 114.933 209.649 297.431 4.919 2.783 -0.696 H15 AE7 38 AE7 H16 H16 H 0 1 N N N 110.168 204.011 298.615 -3.092 -2.070 -0.228 H16 AE7 39 AE7 H18 H18 H 0 1 N N N 112.535 201.327 300.821 -1.852 1.583 -0.961 H18 AE7 40 AE7 H6 H6 H 0 1 N N N 110.894 206.871 299.354 0.445 1.351 1.541 H6 AE7 41 # 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 AE7 NAL CAW SING N N 1 AE7 NAL CAU SING N N 2 AE7 CAW CAJ DOUB Y N 3 AE7 CAW CAX SING Y N 4 AE7 CAJ CAF SING Y N 5 AE7 CAF CAG DOUB Y N 6 AE7 CAG CAK SING Y N 7 AE7 CAK CAX DOUB Y N 8 AE7 CAX SAO SING N N 9 AE7 SAO CAU DOUB N N 10 AE7 CAU NAZ SING N N 11 AE7 NAZ CAS SING Y N 12 AE7 NAZ NAM SING Y N 13 AE7 CAS OAC SING N N 14 AE7 CAS CAV DOUB Y N 15 AE7 NAM CAQ DOUB Y N 16 AE7 CAQ CAA SING N N 17 AE7 CAQ CAV SING Y N 18 AE7 CAV CAY SING N N 19 AE7 CAY OAN SING N N 20 AE7 CAY CAT SING N N 21 AE7 OAN CAP SING N N 22 AE7 CAP OAB DOUB N N 23 AE7 CAP CAR SING N N 24 AE7 CAR CAT DOUB Y N 25 AE7 CAR CAH SING Y N 26 AE7 CAT CAI SING Y N 27 AE7 CAI CAE DOUB Y N 28 AE7 CAE CAD SING Y N 29 AE7 CAD CAH DOUB Y N 30 AE7 CAJ H1 SING N N 31 AE7 CAF H2 SING N N 32 AE7 CAG H3 SING N N 33 AE7 CAK H5 SING N N 34 AE7 CAA H8 SING N N 35 AE7 CAA H9 SING N N 36 AE7 CAA H10 SING N N 37 AE7 CAY H11 SING N N 38 AE7 CAI H12 SING N N 39 AE7 CAE H13 SING N N 40 AE7 CAD H14 SING N N 41 AE7 CAH H15 SING N N 42 AE7 NAL H16 SING N N 43 AE7 SAO H18 SING N N 44 AE7 OAC H6 SING N N 45 # 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 AE7 SMILES ACDLabs 12.01 "n2c1ccccc1sc2n3c(O)c(c(n3)C)C4OC(=O)c5c4cccc5" AE7 InChI InChI 1.03 "InChI=1S/C19H15N3O3S/c1-10-15(16-11-6-2-3-7-12(11)18(24)25-16)17(23)22(21-10)19-20-13-8-4-5-9-14(13)26-19/h2-9,16,20,23,26H,1H3/t16-/m1/s1" AE7 InChIKey InChI 1.03 LVLUTBWXLVGTPI-MRXNPFEDSA-N AE7 SMILES_CANONICAL CACTVS 3.385 "Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4" AE7 SMILES CACTVS 3.385 "Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4" AE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C2=Sc3ccccc3N2)O)[C@H]4c5ccccc5C(=O)O4" AE7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C2=Sc3ccccc3N2)O)C4c5ccccc5C(=O)O4" # 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 AE7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one" AE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-[1-(3~{H}-1,3-benzothiazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AE7 "Create component" 2017-07-13 RCSB AE7 "Other modification" 2017-07-13 RCSB AE7 "Initial release" 2017-10-11 RCSB #