data_4WK # _chem_comp.id 4WK _chem_comp.name "(2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-06-12 _chem_comp.pdbx_modified_date 2015-08-07 _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 188.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WK _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 5C0K _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 4WK C1 C1 C 0 1 N N N -16.245 -16.097 -3.138 -0.473 2.451 0.056 C1 4WK 1 4WK C2 C2 C 0 1 N N N -15.486 -16.846 -4.228 -1.558 1.388 -0.128 C2 4WK 2 4WK C3 C3 C 0 1 N N N -13.976 -16.639 -4.071 -1.839 1.199 -1.620 C3 4WK 3 4WK C6 C4 C 0 1 N N N -16.340 -19.300 -2.054 1.340 0.101 0.206 C6 4WK 4 4WK C8 C5 C 0 1 N N S -15.734 -20.045 -0.868 2.601 -0.343 -0.491 C8 4WK 5 4WK C11 C6 C 0 1 N N N -15.275 -19.055 -5.451 -2.150 -0.983 0.292 C11 4WK 6 4WK C4 C7 C 0 1 N N S -15.886 -18.336 -4.258 -1.082 0.064 0.473 C4 4WK 7 4WK N5 N1 N 0 1 N N N -15.487 -19.021 -3.040 0.144 -0.367 -0.204 N5 4WK 8 4WK O7 O1 O 0 1 N N N -17.533 -18.990 -2.074 1.401 0.878 1.135 O7 4WK 9 4WK C9 C8 C 0 1 N N N -15.476 -21.510 -1.187 2.739 -1.862 -0.377 C9 4WK 10 4WK N10 N2 N 1 1 N N N -16.668 -19.936 0.285 3.761 0.303 0.139 N10 4WK 11 4WK O12 O2 O 0 1 N N N -14.168 -19.594 -5.346 -1.912 -1.990 -0.340 O12 4WK 12 4WK N13 N3 N 0 1 N N N -15.991 -19.055 -6.565 -3.371 -0.800 0.833 N13 4WK 13 4WK H14 H1 H 0 1 N N N -15.941 -15.040 -3.139 -0.273 2.586 1.119 H14 4WK 14 4WK H16 H2 H 0 1 N N N -17.326 -16.168 -3.329 0.439 2.131 -0.448 H16 4WK 15 4WK H15 H3 H 0 1 N N N -16.016 -16.543 -2.159 -0.812 3.394 -0.372 H15 4WK 16 4WK H17 H4 H 0 1 N N N -15.779 -16.410 -5.194 -2.470 1.709 0.376 H17 4WK 17 4WK H20 H5 H 0 1 N N N -13.753 -15.562 -4.056 -0.927 0.878 -2.124 H20 4WK 18 4WK H19 H6 H 0 1 N N N -13.639 -17.096 -3.129 -2.612 0.442 -1.751 H19 4WK 19 4WK H18 H7 H 0 1 N N N -13.452 -17.111 -4.915 -2.178 2.142 -2.048 H18 4WK 20 4WK H23 H8 H 0 1 N N N -14.779 -19.568 -0.604 2.554 -0.060 -1.542 H23 4WK 21 4WK H21 H9 H 0 1 N N N -16.981 -18.388 -4.354 -0.882 0.199 1.536 H21 4WK 22 4WK H22 H10 H 0 1 N N N -14.531 -19.295 -2.937 0.095 -0.988 -0.947 H22 4WK 23 4WK H26 H11 H 0 1 N N N -15.041 -22.006 -0.307 2.786 -2.145 0.675 H26 4WK 24 4WK H24 H12 H 0 1 N N N -16.424 -22.000 -1.452 1.878 -2.341 -0.844 H24 4WK 25 4WK H25 H13 H 0 1 N N N -14.776 -21.583 -2.033 3.651 -2.183 -0.881 H25 4WK 26 4WK H27 H14 H 0 1 N N N -16.285 -20.420 1.072 3.804 0.041 1.112 H27 4WK 27 4WK H28 H15 H 0 1 N N N -16.799 -18.972 0.518 4.605 0.006 -0.328 H28 4WK 28 4WK H29 H16 H 0 1 N N N -17.548 -20.342 0.040 3.669 1.305 0.064 H29 4WK 29 4WK H31 H17 H 0 1 N N N -15.641 -19.509 -7.384 -4.059 -1.474 0.716 H31 4WK 30 4WK H30 H18 H 0 1 N N N -16.882 -18.601 -6.587 -3.562 0.005 1.338 H30 4WK 31 # 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 4WK N13 C11 SING N N 1 4WK C11 O12 DOUB N N 2 4WK C11 C4 SING N N 3 4WK C4 C2 SING N N 4 4WK C4 N5 SING N N 5 4WK C2 C3 SING N N 6 4WK C2 C1 SING N N 7 4WK N5 C6 SING N N 8 4WK O7 C6 DOUB N N 9 4WK C6 C8 SING N N 10 4WK C9 C8 SING N N 11 4WK C8 N10 SING N N 12 4WK C1 H14 SING N N 13 4WK C1 H16 SING N N 14 4WK C1 H15 SING N N 15 4WK C2 H17 SING N N 16 4WK C3 H20 SING N N 17 4WK C3 H19 SING N N 18 4WK C3 H18 SING N N 19 4WK C8 H23 SING N N 20 4WK C4 H21 SING N N 21 4WK N5 H22 SING N N 22 4WK C9 H26 SING N N 23 4WK C9 H24 SING N N 24 4WK C9 H25 SING N N 25 4WK N10 H27 SING N N 26 4WK N10 H28 SING N N 27 4WK N10 H29 SING N N 28 4WK N13 H31 SING N N 29 4WK N13 H30 SING N N 30 # 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 4WK SMILES ACDLabs 12.01 "CC(C)C(C(=O)N)NC(C([NH3+])C)=O" 4WK InChI InChI 1.03 "InChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/p+1/t5-,6-/m0/s1" 4WK InChIKey InChI 1.03 XIMNOSWWKHYSER-WDSKDSINSA-O 4WK SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O" 4WK SMILES CACTVS 3.385 "CC(C)[CH](NC(=O)[CH](C)[NH3+])C(N)=O" 4WK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)[NH3+]" 4WK SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C(C(=O)N)NC(=O)C(C)[NH3+]" # 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 4WK "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium" 4WK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2S)-1-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4WK "Create component" 2015-06-12 EBI 4WK "Create component" 2015-06-16 EBI 4WK "Initial release" 2015-08-12 RCSB #