data_IZX # _chem_comp.id IZX _chem_comp.name "1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl}methanediamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 428.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IZX _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 3LC5 _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 IZX C1 C1 C 0 1 Y N N -13.408 -6.431 6.851 2.938 -0.043 -0.462 C1 IZX 1 IZX C2 C2 C 0 1 Y N N -13.067 -5.632 7.928 4.071 0.295 -1.205 C2 IZX 2 IZX C3 C3 C 0 1 Y N N -13.707 -5.864 5.619 1.741 0.682 -0.675 C3 IZX 3 IZX C4 C4 C 0 1 Y N N -13.013 -4.258 7.826 4.005 1.331 -2.143 C4 IZX 4 IZX C5 C5 C 0 1 Y N N -13.657 -4.466 5.505 1.700 1.696 -1.604 C5 IZX 5 IZX C6 C6 C 0 1 Y N N -13.311 -3.669 6.595 2.832 2.020 -2.339 C6 IZX 6 IZX C7 C7 C 0 1 Y N N -13.399 -7.784 7.174 3.201 -1.138 0.458 C7 IZX 7 IZX C8 C8 C 0 1 Y N N -13.049 -7.979 8.502 4.432 -1.605 0.426 C8 IZX 8 IZX S9 S9 S 0 1 Y N N -12.781 -6.552 9.200 5.413 -0.745 -0.745 S9 IZX 9 IZX C10 C10 C 0 1 N N N -12.941 -9.269 9.194 4.934 -2.735 1.288 C10 IZX 10 IZX N11 N11 N 0 1 N N N -13.305 -10.386 8.630 3.828 -3.656 1.582 N11 IZX 11 IZX N12 N12 N 0 1 N N N -12.441 -9.284 10.477 5.997 -3.459 0.577 N12 IZX 12 IZX O13 O13 O 0 1 N N N -14.032 -6.714 4.596 0.627 0.375 0.041 O13 IZX 13 IZX C14 C14 C 0 1 N N R -14.262 -6.451 3.212 -0.577 1.061 -0.306 C14 IZX 14 IZX C15 C15 C 0 1 Y N N -15.744 -6.589 2.915 -0.620 2.391 0.401 C15 IZX 15 IZX C16 C16 C 0 1 Y N N -16.419 -5.624 2.177 -0.088 2.515 1.671 C16 IZX 16 IZX C17 C17 C 0 1 Y N N -16.435 -7.669 3.444 -1.185 3.487 -0.221 C17 IZX 17 IZX C18 C18 C 0 1 Y N N -17.776 -5.759 1.946 -0.127 3.735 2.321 C18 IZX 18 IZX C19 C19 C 0 1 Y N N -17.792 -7.807 3.212 -1.224 4.707 0.428 C19 IZX 19 IZX C20 C20 C 0 1 Y N N -18.458 -6.852 2.468 -0.698 4.830 1.700 C20 IZX 20 IZX C21 C21 C 0 1 Y N N -13.347 -7.386 2.445 -1.765 0.232 0.109 C21 IZX 21 IZX O22 O22 O 0 1 Y N N -13.599 -8.461 1.912 -1.925 -0.397 1.278 O22 IZX 22 IZX N23 N23 N 0 1 Y N N -12.571 -8.928 1.396 -2.991 -0.975 1.296 N23 IZX 23 IZX N24 N24 N 0 1 Y N N -12.057 -7.070 2.324 -2.838 -0.002 -0.604 N24 IZX 24 IZX C25 C25 C 0 1 Y N N -11.557 -8.077 1.634 -3.623 -0.788 0.167 C25 IZX 25 IZX C26 C26 C 0 1 Y N N -10.135 -8.171 1.234 -4.955 -1.331 -0.197 C26 IZX 26 IZX C27 C27 C 0 1 Y N N -9.182 -7.319 1.804 -5.657 -2.126 0.707 C27 IZX 27 IZX C28 C28 C 0 1 Y N N -9.742 -9.098 0.280 -5.512 -1.042 -1.441 C28 IZX 28 IZX C29 C29 C 0 1 Y N N -7.845 -7.395 1.425 -6.896 -2.628 0.363 C29 IZX 29 IZX C30 C30 C 0 1 Y N N -8.405 -9.172 -0.094 -6.751 -1.550 -1.775 C30 IZX 30 IZX C31 C31 C 0 1 Y N N -7.459 -8.325 0.472 -7.441 -2.343 -0.876 C31 IZX 31 IZX H4 H4 H 0 1 N N N -12.746 -3.651 8.679 4.882 1.592 -2.717 H4 IZX 32 IZX H5 H5 H 0 1 N N N -13.890 -4.001 4.559 0.783 2.244 -1.761 H5 IZX 33 IZX H6 H6 H 0 1 N N N -13.273 -2.595 6.488 2.791 2.817 -3.066 H6 IZX 34 IZX H7 H7 H 0 1 N N N -13.634 -8.579 6.481 2.444 -1.538 1.117 H7 IZX 35 IZX HN1C HN1C H 0 0 N N N -13.153 -11.145 9.263 3.402 -3.993 0.732 HN1C IZX 36 IZX HN12 HN12 H 0 0 N N N -12.426 -10.224 10.818 6.394 -4.181 1.159 HN12 IZX 37 IZX HN1A HN1A H 0 0 N N N -11.512 -8.915 10.477 5.655 -3.842 -0.291 HN1A IZX 38 IZX H14 H14 H 0 1 N N N -14.018 -5.424 2.903 -0.606 1.222 -1.384 H14 IZX 39 IZX H16 H16 H 0 1 N N N -15.885 -4.771 1.785 0.358 1.659 2.156 H16 IZX 40 IZX H17 H17 H 0 1 N N N -15.913 -8.404 4.038 -1.597 3.391 -1.215 H17 IZX 41 IZX H18 H18 H 0 1 N N N -18.303 -5.019 1.363 0.288 3.832 3.313 H18 IZX 42 IZX H19 H19 H 0 1 N N N -18.328 -8.656 3.610 -1.666 5.564 -0.059 H19 IZX 43 IZX H20 H20 H 0 1 N N N -19.518 -6.956 2.290 -0.729 5.783 2.208 H20 IZX 44 IZX H27 H27 H 0 1 N N N -9.487 -6.595 2.545 -5.232 -2.350 1.674 H27 IZX 45 IZX H28 H28 H 0 1 N N N -10.470 -9.758 -0.169 -4.974 -0.423 -2.144 H28 IZX 46 IZX H29 H29 H 0 1 N N N -7.115 -6.735 1.869 -7.440 -3.246 1.062 H29 IZX 47 IZX H30 H30 H 0 1 N N N -8.097 -9.897 -0.833 -7.183 -1.327 -2.739 H30 IZX 48 IZX H31 H31 H 0 1 N N N -6.424 -8.391 0.170 -8.411 -2.738 -1.141 H31 IZX 49 IZX H10 H10 H 0 1 N N N -13.300 -9.649 8.226 5.330 -2.333 2.221 H10 IZX 50 IZX HN1D HN1D H 0 0 N N N -14.276 -10.339 8.394 4.139 -4.423 2.159 HN1D IZX 51 # 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 IZX C3 C1 DOUB Y N 1 IZX C1 C7 SING Y N 2 IZX C1 C2 SING Y N 3 IZX C4 C2 DOUB Y N 4 IZX C2 S9 SING Y N 5 IZX O13 C3 SING N N 6 IZX C5 C3 SING Y N 7 IZX C6 C4 SING Y N 8 IZX C4 H4 SING N N 9 IZX C5 C6 DOUB Y N 10 IZX C5 H5 SING N N 11 IZX C6 H6 SING N N 12 IZX C7 C8 DOUB Y N 13 IZX C7 H7 SING N N 14 IZX C8 C10 SING N N 15 IZX C8 S9 SING Y N 16 IZX N11 C10 SING N N 17 IZX C10 N12 SING N N 18 IZX N11 HN1C SING N N 19 IZX N12 HN12 SING N N 20 IZX N12 HN1A SING N N 21 IZX C14 O13 SING N N 22 IZX C21 C14 SING N N 23 IZX C15 C14 SING N N 24 IZX C14 H14 SING N N 25 IZX C16 C15 DOUB Y N 26 IZX C15 C17 SING Y N 27 IZX C18 C16 SING Y N 28 IZX C16 H16 SING N N 29 IZX C19 C17 DOUB Y N 30 IZX C17 H17 SING N N 31 IZX C18 C20 DOUB Y N 32 IZX C18 H18 SING N N 33 IZX C20 C19 SING Y N 34 IZX C19 H19 SING N N 35 IZX C20 H20 SING N N 36 IZX O22 C21 SING Y N 37 IZX N24 C21 DOUB Y N 38 IZX N23 O22 SING Y N 39 IZX N23 C25 DOUB Y N 40 IZX C25 N24 SING Y N 41 IZX C26 C25 SING Y N 42 IZX C28 C26 DOUB Y N 43 IZX C26 C27 SING Y N 44 IZX C29 C27 DOUB Y N 45 IZX C27 H27 SING N N 46 IZX C30 C28 SING Y N 47 IZX C28 H28 SING N N 48 IZX C31 C29 SING Y N 49 IZX C29 H29 SING N N 50 IZX C30 C31 DOUB Y N 51 IZX C30 H30 SING N N 52 IZX C31 H31 SING N N 53 IZX C10 H10 SING N N 54 IZX N11 HN1D SING N N 55 # 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 IZX SMILES_CANONICAL CACTVS 3.352 "NC(N)c1sc2cccc(O[C@@H](c3onc(n3)c4ccccc4)c5ccccc5)c2c1" IZX SMILES CACTVS 3.352 "NC(N)c1sc2cccc(O[CH](c3onc(n3)c4ccccc4)c5ccccc5)c2c1" IZX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2nc(on2)[C@@H](c3ccccc3)Oc4cccc5c4cc(s5)C(N)N" IZX SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2nc(on2)C(c3ccccc3)Oc4cccc5c4cc(s5)C(N)N" IZX InChI InChI 1.03 "InChI=1S/C24H20N4O2S/c25-22(26)20-14-17-18(12-7-13-19(17)31-20)29-21(15-8-3-1-4-9-15)24-27-23(28-30-24)16-10-5-2-6-11-16/h1-14,21-22H,25-26H2/t21-/m1/s1" IZX InChIKey InChI 1.03 VBSNODZWDZSFEZ-OAQYLSRUSA-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 IZX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[4-[(R)-phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl]methanediamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IZX "Create component" 2010-01-22 RCSB IZX "Modify aromatic_flag" 2011-06-04 RCSB IZX "Modify descriptor" 2011-06-04 RCSB #