data_2QW # _chem_comp.id 2QW _chem_comp.name "(2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H31 N3 O2 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-30 _chem_comp.pdbx_modified_date 2015-06-12 _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 424.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QW _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 4PF7 _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 2QW O1 O1 O 0 1 N N N -2.699 -6.991 -3.170 1.865 0.562 -0.798 O1 2QW 1 2QW C7 C1 C 0 1 N N N -6.076 -3.985 -2.671 1.802 -2.642 -1.318 C7 2QW 2 2QW C6 C2 C 0 1 N N N -4.846 -4.737 -3.243 1.801 -2.549 0.209 C6 2QW 3 2QW C1 C3 C 0 1 N N N -5.014 -9.526 -0.157 -3.071 0.062 0.328 C1 2QW 4 2QW N1 N1 N 0 1 N N N -5.328 -6.862 -2.005 -0.096 -1.015 0.029 N1 2QW 5 2QW C5 C4 C 0 1 N N S -5.005 -6.290 -3.315 1.224 -1.198 0.637 C5 2QW 6 2QW C4 C5 C 0 1 N N N -6.049 -8.073 -1.878 -1.190 -1.526 0.628 C4 2QW 7 2QW C3 C6 C 0 1 N N N -0.822 -9.339 0.099 -6.716 2.127 -1.039 C3 2QW 8 2QW C2 C7 C 0 1 N N N -3.813 -8.810 0.348 -4.391 0.298 -0.409 C2 2QW 9 2QW C12 C8 C 0 1 N N N -3.725 -6.944 -3.828 2.143 -0.093 0.184 C12 2QW 10 2QW N2 N2 N 0 1 N N N -3.826 -7.459 -5.120 3.274 0.166 0.869 N2 2QW 11 2QW C13 C9 C 0 1 Y N N -2.829 -7.853 -6.044 4.076 1.256 0.510 C13 2QW 12 2QW C19 C10 C 0 1 Y N N -3.330 -8.368 -7.275 4.190 1.626 -0.824 C19 2QW 13 2QW C18 C11 C 0 1 Y N N -2.450 -8.837 -8.234 4.977 2.706 -1.174 C18 2QW 14 2QW C16 C12 C 0 1 Y N N -1.080 -8.817 -8.005 5.651 3.417 -0.199 C16 2QW 15 2QW C17 C13 C 0 1 N N N -0.176 -9.424 -9.021 6.509 4.594 -0.585 C17 2QW 16 2QW C15 C14 C 0 1 Y N N -0.562 -8.286 -6.796 5.539 3.052 1.130 C15 2QW 17 2QW C14 C15 C 0 1 Y N N -1.424 -7.799 -5.808 4.754 1.973 1.487 C14 2QW 18 2QW C11 C16 C 0 1 N N N -4.336 -4.130 -4.604 0.943 -3.676 0.788 C11 2QW 19 2QW C10 C17 C 0 1 N N N -4.253 -2.583 -4.616 1.520 -5.027 0.360 C10 2QW 20 2QW C9 C18 C 0 1 N N N -5.469 -1.888 -3.948 1.521 -5.120 -1.167 C9 2QW 21 2QW C8 C19 C 0 1 N N N -5.807 -2.469 -2.545 2.378 -3.993 -1.746 C8 2QW 22 2QW O O2 O 0 1 N N N -6.515 -8.660 -2.866 -1.082 -2.137 1.670 O 2QW 23 2QW C C20 C 0 1 N N S -6.199 -8.600 -0.446 -2.548 -1.339 0.002 C 2QW 24 2QW N N3 N 0 1 N N N -7.509 -9.284 -0.299 -3.477 -2.344 0.536 N 2QW 25 2QW SE SE1 SE 0 0 N N N -2.541 -10.264 0.070 -5.060 2.092 0.009 SE 2QW 26 2QW H1 H1 H 0 1 N N N -6.934 -4.141 -3.342 0.781 -2.549 -1.688 H1 2QW 27 2QW H2 H2 H 0 1 N N N -6.311 -4.390 -1.676 2.413 -1.839 -1.731 H2 2QW 28 2QW H3 H3 H 0 1 N N N -4.033 -4.560 -2.524 2.822 -2.642 0.580 H3 2QW 29 2QW H4 H4 H 0 1 N N N -5.324 -10.263 0.599 -2.340 0.805 0.011 H4 2QW 30 2QW H5 H5 H 0 1 N N N -4.744 -10.047 -1.087 -3.234 0.148 1.402 H5 2QW 31 2QW H6 H6 H 0 1 N N N -5.031 -6.384 -1.179 -0.183 -0.527 -0.804 H6 2QW 32 2QW H7 H7 H 0 1 N N N -5.818 -6.516 -4.020 1.131 -1.170 1.723 H7 2QW 33 2QW H8 H8 H 0 1 N N N -0.011 -10.067 -0.050 -6.482 1.984 -2.094 H8 2QW 34 2QW H9 H9 H 0 1 N N N -0.795 -8.590 -0.706 -7.376 1.327 -0.702 H9 2QW 35 2QW H10 H10 H 0 1 N N N -0.691 -8.839 1.070 -7.212 3.088 -0.903 H10 2QW 36 2QW H11 H11 H 0 1 N N N -3.571 -7.919 -0.250 -4.228 0.212 -1.483 H11 2QW 37 2QW H12 H12 H 0 1 N N N -3.905 -8.527 1.407 -5.122 -0.445 -0.091 H12 2QW 38 2QW H13 H13 H 0 1 N N N -4.764 -7.569 -5.450 3.533 -0.402 1.611 H13 2QW 39 2QW H14 H14 H 0 1 N N N -4.394 -8.392 -7.459 3.664 1.071 -1.586 H14 2QW 40 2QW H15 H15 H 0 1 N N N -2.831 -9.222 -9.168 5.066 2.994 -2.211 H15 2QW 41 2QW H16 H16 H 0 1 N N N 0.135 -8.654 -9.742 5.906 5.503 -0.574 H16 2QW 42 2QW H17 H17 H 0 1 N N N 0.712 -9.838 -8.521 7.330 4.694 0.125 H17 2QW 43 2QW H18 H18 H 0 1 N N N -0.707 -10.229 -9.550 6.912 4.438 -1.586 H18 2QW 44 2QW H19 H19 H 0 1 N N N 0.506 -8.258 -6.637 6.067 3.609 1.889 H19 2QW 45 2QW H20 H20 H 0 1 N N N -1.034 -7.391 -4.887 4.663 1.690 2.525 H20 2QW 46 2QW H21 H21 H 0 1 N N N -5.024 -4.445 -5.402 0.942 -3.610 1.876 H21 2QW 47 2QW H22 H22 H 0 1 N N N -3.332 -4.531 -4.806 -0.078 -3.583 0.418 H22 2QW 48 2QW H23 H23 H 0 1 N N N -3.342 -2.280 -4.079 2.541 -5.120 0.730 H23 2QW 49 2QW H24 H24 H 0 1 N N N -4.192 -2.247 -5.662 0.909 -5.830 0.772 H24 2QW 50 2QW H25 H25 H 0 1 N N N -5.244 -0.817 -3.839 1.931 -6.083 -1.472 H25 2QW 51 2QW H26 H26 H 0 1 N N N -6.346 -2.014 -4.600 0.500 -5.027 -1.538 H26 2QW 52 2QW H27 H27 H 0 1 N N N -4.959 -2.302 -1.864 2.379 -4.059 -2.834 H27 2QW 53 2QW H28 H28 H 0 1 N N N -6.702 -1.969 -2.146 3.399 -4.086 -1.376 H28 2QW 54 2QW H29 H29 H 0 1 N N N -6.156 -7.747 0.248 -2.470 -1.455 -1.079 H29 2QW 55 2QW H30 H30 H 0 1 N N N -7.604 -9.626 0.636 -3.188 -3.276 0.279 H30 2QW 56 2QW H31 H31 H 0 1 N N N -8.246 -8.637 -0.493 -3.567 -2.257 1.537 H31 2QW 57 # 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 2QW C17 C16 SING N N 1 2QW C18 C16 DOUB Y N 2 2QW C18 C19 SING Y N 3 2QW C16 C15 SING Y N 4 2QW C19 C13 DOUB Y N 5 2QW C15 C14 DOUB Y N 6 2QW C13 C14 SING Y N 7 2QW C13 N2 SING N N 8 2QW N2 C12 SING N N 9 2QW C10 C11 SING N N 10 2QW C10 C9 SING N N 11 2QW C11 C6 SING N N 12 2QW C9 C8 SING N N 13 2QW C12 C5 SING N N 14 2QW C12 O1 DOUB N N 15 2QW C5 C6 SING N N 16 2QW C5 N1 SING N N 17 2QW C6 C7 SING N N 18 2QW O C4 DOUB N N 19 2QW C7 C8 SING N N 20 2QW N1 C4 SING N N 21 2QW C4 C SING N N 22 2QW C N SING N N 23 2QW C C1 SING N N 24 2QW C1 C2 SING N N 25 2QW SE C3 SING N N 26 2QW SE C2 SING N N 27 2QW C7 H1 SING N N 28 2QW C7 H2 SING N N 29 2QW C6 H3 SING N N 30 2QW C1 H4 SING N N 31 2QW C1 H5 SING N N 32 2QW N1 H6 SING N N 33 2QW C5 H7 SING N N 34 2QW C3 H8 SING N N 35 2QW C3 H9 SING N N 36 2QW C3 H10 SING N N 37 2QW C2 H11 SING N N 38 2QW C2 H12 SING N N 39 2QW N2 H13 SING N N 40 2QW C19 H14 SING N N 41 2QW C18 H15 SING N N 42 2QW C17 H16 SING N N 43 2QW C17 H17 SING N N 44 2QW C17 H18 SING N N 45 2QW C15 H19 SING N N 46 2QW C14 H20 SING N N 47 2QW C11 H21 SING N N 48 2QW C11 H22 SING N N 49 2QW C10 H23 SING N N 50 2QW C10 H24 SING N N 51 2QW C9 H25 SING N N 52 2QW C9 H26 SING N N 53 2QW C8 H27 SING N N 54 2QW C8 H28 SING N N 55 2QW C H29 SING N N 56 2QW N H30 SING N N 57 2QW N H31 SING N N 58 # 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 2QW SMILES ACDLabs 12.01 "O=C(Nc1ccc(cc1)C)C(NC(=O)C(N)CC[Se]C)C2CCCCC2" 2QW InChI InChI 1.03 "InChI=1S/C20H31N3O2Se/c1-14-8-10-16(11-9-14)22-20(25)18(15-6-4-3-5-7-15)23-19(24)17(21)12-13-26-2/h8-11,15,17-18H,3-7,12-13,21H2,1-2H3,(H,22,25)(H,23,24)/t17-,18-/m0/s1" 2QW InChIKey InChI 1.03 VAUYIWWHFJNKTF-ROUUACIJSA-N 2QW SMILES_CANONICAL CACTVS 3.385 "C[Se]CC[C@H](N)C(=O)N[C@@H](C1CCCCC1)C(=O)Nc2ccc(C)cc2" 2QW SMILES CACTVS 3.385 "C[Se]CC[CH](N)C(=O)N[CH](C1CCCCC1)C(=O)Nc2ccc(C)cc2" 2QW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC[Se]C)N" 2QW SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)NC(=O)C(C2CCCCC2)NC(=O)C(CC[Se]C)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 2QW "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide" 2QW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-N-[(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]-4-methylselanyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2QW "Create component" 2014-04-30 RCSB 2QW "Modify descriptor" 2014-09-05 RCSB 2QW "Initial release" 2015-06-17 RCSB #