data_5W4 # _chem_comp.id 5W4 _chem_comp.name "(3~{S})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3~{H}-isoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-15 _chem_comp.pdbx_modified_date 2015-12-24 _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 318.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5W4 _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 5FBX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5W4 C4 C1 C 0 1 Y N N 10.027 28.691 2.469 -1.639 1.735 0.904 C4 5W4 1 5W4 C14 C2 C 0 1 Y N N 11.620 28.445 -4.476 3.422 -2.254 1.248 C14 5W4 2 5W4 C5 C3 C 0 1 Y N N 11.265 29.310 2.423 -0.429 2.382 1.007 C5 5W4 3 5W4 C6 C4 C 0 1 Y N N 11.733 29.825 1.216 0.695 1.870 0.352 C6 5W4 4 5W4 C11 C5 C 0 1 Y N N 12.792 28.106 -2.009 2.398 -2.018 -1.309 C11 5W4 5 5W4 C7 C6 C 0 1 N N N 12.999 30.528 0.890 2.093 2.331 0.279 C7 5W4 6 5W4 C8 C7 C 0 1 N N N 13.855 31.642 -1.205 4.248 1.639 -0.780 C8 5W4 7 5W4 C9 C8 C 0 1 N N S 11.783 30.178 -1.094 1.950 0.421 -0.971 C9 5W4 8 5W4 C10 C9 C 0 1 Y N N 11.984 29.209 -2.227 2.451 -0.913 -0.480 C10 5W4 9 5W4 C12 C10 C 0 1 Y N N 13.003 27.178 -3.012 2.858 -3.242 -0.859 C12 5W4 10 5W4 C13 C11 C 0 1 Y N N 12.401 27.337 -4.239 3.370 -3.360 0.420 C13 5W4 11 5W4 N1 N1 N 0 1 Y N N 6.308 26.442 1.677 -5.128 -0.617 -0.407 N1 5W4 12 5W4 C3 C12 C 0 1 Y N N 9.227 28.609 1.318 -1.747 0.565 0.151 C3 5W4 13 5W4 O O1 O 0 1 N N N 13.934 30.784 1.609 2.526 3.324 0.830 O 5W4 14 5W4 N N2 N 0 1 N N N 12.907 30.809 -0.473 2.820 1.497 -0.484 N 5W4 15 5W4 C15 C13 C 0 1 Y N N 11.411 29.379 -3.476 2.963 -1.031 0.798 C15 5W4 16 5W4 C16 C14 C 0 1 Y N N 10.968 29.715 0.077 0.579 0.700 -0.406 C16 5W4 17 5W4 C17 C15 C 0 1 Y N N 9.709 29.134 0.123 -0.626 0.051 -0.504 C17 5W4 18 5W4 C2 C16 C 0 1 Y N N 7.897 27.971 1.353 -3.051 -0.133 0.048 C2 5W4 19 5W4 C18 C17 C 0 1 Y N N 6.758 28.467 0.803 -3.385 -1.375 0.513 C18 5W4 20 5W4 C19 C18 C 0 1 N N N 6.449 29.683 0.013 -2.488 -2.336 1.250 C19 5W4 21 5W4 O1 O2 O 0 1 Y N N 5.766 27.579 0.977 -4.668 -1.567 0.182 O1 5W4 22 5W4 C1 C19 C 0 1 Y N N 7.561 26.720 1.894 -4.253 0.332 -0.560 C1 5W4 23 5W4 C C20 C 0 1 N N N 8.435 25.754 2.621 -4.466 1.658 -1.242 C 5W4 24 5W4 H1 H1 H 0 1 N N N 9.674 28.268 3.398 -2.507 2.131 1.410 H1 5W4 25 5W4 H2 H2 H 0 1 N N N 11.168 28.586 -5.447 3.818 -2.348 2.249 H2 5W4 26 5W4 H3 H3 H 0 1 N N N 11.864 29.393 3.318 -0.348 3.285 1.594 H3 5W4 27 5W4 H4 H4 H 0 1 N N N 13.262 27.969 -1.046 1.998 -1.926 -2.307 H4 5W4 28 5W4 H5 H5 H 0 1 N N N 14.627 32.013 -0.515 4.374 2.235 -1.685 H5 5W4 29 5W4 H6 H6 H 0 1 N N N 14.329 31.047 -2.000 4.745 2.135 0.054 H6 5W4 30 5W4 H7 H7 H 0 1 N N N 13.324 32.495 -1.653 4.688 0.653 -0.931 H7 5W4 31 5W4 H8 H8 H 0 1 N N N 11.196 30.998 -1.533 1.915 0.431 -2.060 H8 5W4 32 5W4 H9 H9 H 0 1 N N N 13.642 26.326 -2.832 2.817 -4.105 -1.506 H9 5W4 33 5W4 H10 H10 H 0 1 N N N 12.541 26.596 -5.012 3.729 -4.316 0.772 H10 5W4 34 5W4 H11 H11 H 0 1 N N N 10.797 30.246 -3.671 3.004 -0.167 1.446 H11 5W4 35 5W4 H12 H12 H 0 1 N N N 9.103 29.089 -0.770 -0.707 -0.855 -1.086 H12 5W4 36 5W4 H13 H13 H 0 1 N N N 5.400 29.650 -0.316 -3.043 -3.243 1.487 H13 5W4 37 5W4 H14 H14 H 0 1 N N N 6.611 30.575 0.636 -1.632 -2.588 0.623 H14 5W4 38 5W4 H15 H15 H 0 1 N N N 7.108 29.726 -0.867 -2.138 -1.872 2.172 H15 5W4 39 5W4 H16 H16 H 0 1 N N N 7.849 24.865 2.897 -4.810 2.391 -0.512 H16 5W4 40 5W4 H17 H17 H 0 1 N N N 9.271 25.456 1.971 -3.528 1.995 -1.683 H17 5W4 41 5W4 H18 H18 H 0 1 N N N 8.829 26.230 3.531 -5.216 1.547 -2.026 H18 5W4 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 5W4 C14 C13 DOUB Y N 1 5W4 C14 C15 SING Y N 2 5W4 C13 C12 SING Y N 3 5W4 C15 C10 DOUB Y N 4 5W4 C12 C11 DOUB Y N 5 5W4 C10 C11 SING Y N 6 5W4 C10 C9 SING N N 7 5W4 C8 N SING N N 8 5W4 C9 N SING N N 9 5W4 C9 C16 SING N N 10 5W4 N C7 SING N N 11 5W4 C19 C18 SING N N 12 5W4 C16 C17 DOUB Y N 13 5W4 C16 C6 SING Y N 14 5W4 C17 C3 SING Y N 15 5W4 C18 O1 SING Y N 16 5W4 C18 C2 DOUB Y N 17 5W4 C7 C6 SING N N 18 5W4 C7 O DOUB N N 19 5W4 O1 N1 SING Y N 20 5W4 C6 C5 DOUB Y N 21 5W4 C3 C2 SING N N 22 5W4 C3 C4 DOUB Y N 23 5W4 C2 C1 SING Y N 24 5W4 N1 C1 DOUB Y N 25 5W4 C1 C SING N N 26 5W4 C5 C4 SING Y N 27 5W4 C4 H1 SING N N 28 5W4 C14 H2 SING N N 29 5W4 C5 H3 SING N N 30 5W4 C11 H4 SING N N 31 5W4 C8 H5 SING N N 32 5W4 C8 H6 SING N N 33 5W4 C8 H7 SING N N 34 5W4 C9 H8 SING N N 35 5W4 C12 H9 SING N N 36 5W4 C13 H10 SING N N 37 5W4 C15 H11 SING N N 38 5W4 C17 H12 SING N N 39 5W4 C19 H13 SING N N 40 5W4 C19 H14 SING N N 41 5W4 C19 H15 SING N N 42 5W4 C H16 SING N N 43 5W4 C H17 SING N N 44 5W4 C H18 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 5W4 InChI InChI 1.03 "InChI=1S/C20H18N2O2/c1-12-18(13(2)24-21-12)15-9-10-16-17(11-15)19(22(3)20(16)23)14-7-5-4-6-8-14/h4-11,19H,1-3H3/t19-/m0/s1" 5W4 InChIKey InChI 1.03 CHAKVDDAHQGTLR-IBGZPJMESA-N 5W4 SMILES_CANONICAL CACTVS 3.385 "CN1[C@@H](c2ccccc2)c3cc(ccc3C1=O)c4c(C)onc4C" 5W4 SMILES CACTVS 3.385 "CN1[CH](c2ccccc2)c3cc(ccc3C1=O)c4c(C)onc4C" 5W4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C3=O)C)c4ccccc4" 5W4 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(on1)C)c2ccc3c(c2)C(N(C3=O)C)c4ccccc4" # 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 5W4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{S})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3~{H}-isoindol-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 5W4 "Create component" 2015-12-15 EBI 5W4 "Initial release" 2015-12-29 RCSB #