data_57N # _chem_comp.id 57N _chem_comp.name "(2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-10 _chem_comp.pdbx_modified_date 2016-06-03 _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 349.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 57N _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 5D41 _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 57N C14 C1 C 0 1 Y N N -26.591 34.039 11.462 -3.431 0.721 0.283 C14 57N 1 57N C11 C2 C 0 1 N N N -24.863 32.353 12.071 -1.118 0.222 0.433 C11 57N 2 57N C10 C3 C 0 1 Y N N -24.877 29.995 12.694 -0.157 -2.035 0.233 C10 57N 3 57N C01 C4 C 0 1 Y N N -17.951 31.793 13.296 5.526 1.812 -0.003 C01 57N 4 57N C02 C5 C 0 1 Y N N -19.229 32.277 13.953 4.621 1.392 0.950 C02 57N 5 57N C03 C6 C 0 1 Y N N -20.586 31.776 13.412 3.398 0.848 0.553 C03 57N 6 57N C04 C7 C 0 1 Y N N -20.630 30.862 12.281 3.108 0.735 -0.808 C04 57N 7 57N C05 C8 C 0 1 Y N N -19.333 30.367 11.612 4.018 1.156 -1.750 C05 57N 8 57N C06 C9 C 0 1 Y N N -18.002 30.842 12.132 5.226 1.701 -1.349 C06 57N 9 57N C07 C10 C 0 1 N N N -22.015 32.069 13.835 2.250 0.322 1.316 C07 57N 10 57N O08 O1 O 0 1 N N N -22.403 32.767 14.708 2.184 0.276 2.529 O08 57N 11 57N C09 C11 C 0 1 N N R -24.322 31.351 13.068 0.003 -0.682 0.877 C09 57N 12 57N N12 N1 N 0 1 N N N -26.034 33.118 12.408 -2.397 -0.113 0.693 N12 57N 13 57N O13 O2 O 0 1 N N N -24.308 32.513 11.043 -0.869 1.251 -0.159 O13 57N 14 57N N15 N2 N 0 1 Y N N -27.757 34.767 11.749 -4.691 0.494 0.482 N15 57N 15 57N C16 C12 C 0 1 Y N N -28.122 35.616 10.490 -5.541 1.395 0.025 C16 57N 16 57N C17 C13 C 0 1 Y N N -27.142 35.335 9.474 -4.970 2.433 -0.590 C17 57N 17 57N S18 S1 S 0 1 Y N N -26.145 34.331 10.001 -3.225 2.200 -0.550 S18 57N 18 57N C19 C14 C 0 1 Y N N -25.850 29.907 11.529 -0.099 -2.157 -1.142 C19 57N 19 57N C20 C15 C 0 1 Y N N -26.422 28.555 11.143 -0.247 -3.398 -1.733 C20 57N 20 57N C21 C16 C 0 1 Y N N -26.017 27.317 11.920 -0.452 -4.517 -0.948 C21 57N 21 57N C22 C17 C 0 1 Y N N -25.042 27.403 13.090 -0.509 -4.395 0.428 C22 57N 22 57N C23 C18 C 0 1 Y N N -24.468 28.755 13.482 -0.357 -3.155 1.019 C23 57N 23 57N C24 C19 C 0 1 N N N -22.080 30.567 11.976 1.734 0.119 -0.902 C24 57N 24 57N N25 N3 N 0 1 N N N -22.895 31.313 12.957 1.287 -0.100 0.478 N25 57N 25 57N H1 H1 H 0 1 N N N -16.996 32.134 13.667 6.472 2.234 0.304 H1 57N 26 57N H2 H2 H 0 1 N N N -19.191 32.962 14.787 4.857 1.484 1.999 H2 57N 27 57N H3 H3 H 0 1 N N N -19.378 29.684 10.776 3.786 1.071 -2.802 H3 57N 28 57N H4 H4 H 0 1 N N N -17.087 30.501 11.671 5.940 2.032 -2.089 H4 57N 29 57N H5 H5 H 0 1 N N N -24.637 31.622 14.086 -0.025 -0.790 1.962 H5 57N 30 57N H6 H6 H 0 1 N N N -26.461 33.007 13.306 -2.596 -0.936 1.166 H6 57N 31 57N H7 H7 H 0 1 N N N -28.959 36.292 10.398 -6.610 1.299 0.138 H7 57N 32 57N H8 H8 H 0 1 N N N -27.123 35.774 8.488 -5.489 3.272 -1.031 H8 57N 33 57N H9 H9 H 0 1 N N N -26.131 30.795 10.983 0.061 -1.282 -1.756 H9 57N 34 57N H10 H10 H 0 1 N N N -27.115 28.475 10.318 -0.202 -3.493 -2.808 H10 57N 35 57N H11 H11 H 0 1 N N N -26.426 26.358 11.640 -0.568 -5.486 -1.410 H11 57N 36 57N H12 H12 H 0 1 N N N -24.762 26.513 13.634 -0.670 -5.269 1.041 H12 57N 37 57N H13 H13 H 0 1 N N N -23.778 28.836 14.309 -0.398 -3.060 2.094 H13 57N 38 57N H14 H14 H 0 1 N N N -22.325 30.896 10.955 1.053 0.799 -1.413 H14 57N 39 57N H15 H15 H 0 1 N N N -22.273 29.488 12.069 1.785 -0.831 -1.434 H15 57N 40 # 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 57N C17 S18 SING Y N 1 57N C17 C16 DOUB Y N 2 57N S18 C14 SING Y N 3 57N C16 N15 SING Y N 4 57N O13 C11 DOUB N N 5 57N C20 C19 DOUB Y N 6 57N C20 C21 SING Y N 7 57N C14 N15 DOUB Y N 8 57N C14 N12 SING N N 9 57N C19 C10 SING Y N 10 57N C05 C06 DOUB Y N 11 57N C05 C04 SING Y N 12 57N C21 C22 DOUB Y N 13 57N C24 C04 SING N N 14 57N C24 N25 SING N N 15 57N C11 N12 SING N N 16 57N C11 C09 SING N N 17 57N C06 C01 SING Y N 18 57N C04 C03 DOUB Y N 19 57N C10 C09 SING N N 20 57N C10 C23 DOUB Y N 21 57N N25 C09 SING N N 22 57N N25 C07 SING N N 23 57N C22 C23 SING Y N 24 57N C01 C02 DOUB Y N 25 57N C03 C07 SING N N 26 57N C03 C02 SING Y N 27 57N C07 O08 DOUB N N 28 57N C01 H1 SING N N 29 57N C02 H2 SING N N 30 57N C05 H3 SING N N 31 57N C06 H4 SING N N 32 57N C09 H5 SING N N 33 57N N12 H6 SING N N 34 57N C16 H7 SING N N 35 57N C17 H8 SING N N 36 57N C19 H9 SING N N 37 57N C20 H10 SING N N 38 57N C21 H11 SING N N 39 57N C22 H12 SING N N 40 57N C23 H13 SING N N 41 57N C24 H14 SING N N 42 57N C24 H15 SING N N 43 # 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 57N SMILES ACDLabs 12.01 "c1(nccs1)NC(C(c2ccccc2)N4C(c3ccccc3C4)=O)=O" 57N InChI InChI 1.03 "InChI=1S/C19H15N3O2S/c23-17(21-19-20-10-11-25-19)16(13-6-2-1-3-7-13)22-12-14-8-4-5-9-15(14)18(22)24/h1-11,16H,12H2,(H,20,21,23)/t16-/m1/s1" 57N InChIKey InChI 1.03 PWRVRDCBFYLYFU-MRXNPFEDSA-N 57N SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1sccn1)[C@H](N2Cc3ccccc3C2=O)c4ccccc4" 57N SMILES CACTVS 3.385 "O=C(Nc1sccn1)[CH](N2Cc3ccccc3C2=O)c4ccccc4" 57N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@H](C(=O)Nc2nccs2)N3Cc4ccccc4C3=O" 57N SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(C(=O)Nc2nccs2)N3Cc4ccccc4C3=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 57N "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide" 57N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-(3-oxidanylidene-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 57N "Create component" 2015-08-10 RCSB 57N "Initial release" 2016-06-08 RCSB #