data_E64 # _chem_comp.id E64 _chem_comp.name "N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H30 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 360.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E64 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1MEG _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 E64 C1 C1 C 0 1 N N N 14.905 11.521 17.578 6.002 -2.430 -0.070 C1 E64 1 E64 O1 O1 O 0 1 N N N 13.721 11.150 17.759 6.155 -3.737 0.191 O1 E64 2 E64 O2 O2 O 0 1 N N N 15.720 11.628 18.517 6.858 -1.831 -0.678 O2 E64 3 E64 C2 C2 C 0 1 N N N 15.382 11.742 16.122 4.763 -1.708 0.394 C2 E64 4 E64 C3 C3 C 0 1 N N S 16.324 13.033 15.941 4.838 -0.240 -0.030 C3 E64 5 E64 O3 O3 O 0 1 N N N 15.588 14.246 16.060 5.923 0.396 0.649 O3 E64 6 E64 C4 C4 C 0 1 N N N 16.935 13.018 14.558 3.548 0.452 0.325 C4 E64 7 E64 O4 O4 O 0 1 N N N 18.123 12.764 14.388 3.543 1.338 1.154 O4 E64 8 E64 N1 N1 N 0 1 N N N 16.092 13.310 13.562 2.399 0.087 -0.277 N1 E64 9 E64 C6 C6 C 0 1 N N S 16.512 13.419 12.164 1.144 0.760 0.068 C6 E64 10 E64 C7 C7 C 0 1 N N N 15.450 12.871 11.204 1.004 2.036 -0.765 C7 E64 11 E64 C8 C8 C 0 1 N N N 15.545 11.427 10.739 2.111 3.020 -0.380 C8 E64 12 E64 C9 C9 C 0 1 N N N 14.470 11.192 9.674 2.047 4.243 -1.298 C9 E64 13 E64 C10 C10 C 0 1 N N N 16.955 11.150 10.204 1.918 3.461 1.072 C10 E64 14 E64 C11 C11 C 0 1 N N N 16.709 14.900 11.857 -0.015 -0.159 -0.222 C11 E64 15 E64 O5 O5 O 0 1 N N N 15.769 15.702 11.995 0.188 -1.267 -0.672 O5 E64 16 E64 N2 N2 N 0 1 N N N 17.955 15.205 11.475 -1.276 0.250 0.020 N2 E64 17 E64 C12 C12 C 0 1 N N N 18.535 16.504 11.086 -2.402 -0.643 -0.261 C12 E64 18 E64 C13 C13 C 0 1 N N N 17.719 17.741 11.469 -3.713 0.060 0.099 C13 E64 19 E64 C14 C14 C 0 1 N N N 17.285 18.552 10.221 -4.889 -0.873 -0.195 C14 E64 20 E64 C15 C15 C 0 1 N N N 17.248 20.067 10.446 -6.200 -0.170 0.166 C15 E64 21 E64 N3 N3 N 0 1 N N N 16.205 20.769 9.673 -7.326 -1.063 -0.116 N3 E64 22 E64 C16 C16 C 0 1 N N N 16.114 22.093 9.545 -8.613 -0.645 0.131 C16 E64 23 E64 N4 N4 N 0 1 N N N 17.003 22.879 10.153 -8.836 0.578 0.628 N4 E64 24 E64 N5 N5 N 1 1 N N N 15.117 22.647 8.858 -9.643 -1.462 -0.126 N5 E64 25 E64 HO2 HO2 H 0 1 N N N 16.617 11.909 18.379 ? ? ? HO2 E64 26 E64 H21 1H2 H 0 1 N N N 15.886 10.828 15.729 4.692 -1.770 1.480 H21 E64 27 E64 H22 2H2 H 0 1 N N N 14.512 11.788 15.425 3.884 -2.171 -0.055 H22 E64 28 E64 H3 H3 H 0 1 N N N 17.100 12.989 16.739 4.999 -0.180 -1.106 H3 E64 29 E64 HO3 HO3 H 0 1 N N N 16.144 15.008 15.953 5.742 0.321 1.596 HO3 E64 30 E64 HN1 HN1 H 0 1 N N N 15.129 13.449 13.868 2.403 -0.622 -0.940 HN1 E64 31 E64 H6 H6 H 0 1 N N N 17.446 12.826 12.023 1.149 1.016 1.127 H6 E64 32 E64 H71 1H7 H 0 1 N N N 14.442 13.036 11.652 0.032 2.489 -0.574 H71 E64 33 E64 H72 2H7 H 0 1 N N N 15.402 13.532 10.308 1.089 1.790 -1.824 H72 E64 34 E64 H8 H8 H 0 1 N N N 15.367 10.722 11.584 3.081 2.535 -0.487 H8 E64 35 E64 H91 1H9 H 0 1 N N N 14.539 10.132 9.332 2.835 4.944 -1.024 H91 E64 36 E64 H92 2H9 H 0 1 N N N 13.448 11.462 10.029 2.184 3.928 -2.332 H92 E64 37 E64 H93 3H9 H 0 1 N N N 14.534 11.919 8.831 1.076 4.727 -1.191 H93 E64 38 E64 H101 1H10 H 0 0 N N N 17.024 10.090 9.862 0.948 3.946 1.179 H101 E64 39 E64 H102 2H10 H 0 0 N N N 17.250 11.869 9.404 1.964 2.590 1.725 H102 E64 40 E64 H103 3H10 H 0 0 N N N 17.744 11.404 10.948 2.707 4.162 1.346 H103 E64 41 E64 HN2 HN2 H 0 1 N N N 18.522 14.357 11.481 -1.437 1.136 0.380 HN2 E64 42 E64 H121 1H12 H 0 0 N N N 19.570 16.593 11.489 -2.407 -0.899 -1.321 H121 E64 43 E64 H122 2H12 H 0 0 N N N 18.745 16.512 9.991 -2.302 -1.552 0.332 H122 E64 44 E64 H131 1H13 H 0 0 N N N 16.842 17.469 12.102 -3.708 0.316 1.158 H131 E64 45 E64 H132 2H13 H 0 0 N N N 18.268 18.380 12.198 -3.813 0.969 -0.494 H132 E64 46 E64 H141 1H14 H 0 0 N N N 17.930 18.301 9.347 -4.894 -1.129 -1.254 H141 E64 47 E64 H142 2H14 H 0 0 N N N 16.302 18.188 9.839 -4.789 -1.782 0.398 H142 E64 48 E64 H151 1H15 H 0 0 N N N 17.149 20.297 11.532 -6.195 0.087 1.225 H151 E64 49 E64 H152 2H15 H 0 0 N N N 18.249 20.515 10.246 -6.300 0.739 -0.428 H152 E64 50 E64 HN3 HN3 H 0 1 N N N 15.305 20.444 10.029 -7.165 -1.949 -0.476 HN3 E64 51 E64 HN41 1HN4 H 0 0 N N N 16.933 23.891 10.055 -8.090 1.169 0.814 HN41 E64 52 E64 HN42 2HN4 H 0 0 N N N 17.939 22.589 9.869 -9.744 0.873 0.802 HN42 E64 53 E64 HN51 1HN5 H 0 0 N N N 14.436 22.045 8.392 -10.550 -1.167 0.047 HN51 E64 54 E64 HN52 2HN5 H 0 0 N N N 15.047 23.659 8.760 -9.481 -2.348 -0.487 HN52 E64 55 # 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 E64 C1 O1 DOUB N N 1 E64 C1 O2 SING N N 2 E64 C1 C2 SING N N 3 E64 O2 HO2 SING N N 4 E64 C2 C3 SING N N 5 E64 C2 H21 SING N N 6 E64 C2 H22 SING N N 7 E64 C3 O3 SING N N 8 E64 C3 C4 SING N N 9 E64 C3 H3 SING N N 10 E64 O3 HO3 SING N N 11 E64 C4 O4 DOUB N N 12 E64 C4 N1 SING N N 13 E64 N1 C6 SING N N 14 E64 N1 HN1 SING N N 15 E64 C6 C7 SING N N 16 E64 C6 C11 SING N N 17 E64 C6 H6 SING N N 18 E64 C7 C8 SING N N 19 E64 C7 H71 SING N N 20 E64 C7 H72 SING N N 21 E64 C8 C9 SING N N 22 E64 C8 C10 SING N N 23 E64 C8 H8 SING N N 24 E64 C9 H91 SING N N 25 E64 C9 H92 SING N N 26 E64 C9 H93 SING N N 27 E64 C10 H101 SING N N 28 E64 C10 H102 SING N N 29 E64 C10 H103 SING N N 30 E64 C11 O5 DOUB N N 31 E64 C11 N2 SING N N 32 E64 N2 C12 SING N N 33 E64 N2 HN2 SING N N 34 E64 C12 C13 SING N N 35 E64 C12 H121 SING N N 36 E64 C12 H122 SING N N 37 E64 C13 C14 SING N N 38 E64 C13 H131 SING N N 39 E64 C13 H132 SING N N 40 E64 C14 C15 SING N N 41 E64 C14 H141 SING N N 42 E64 C14 H142 SING N N 43 E64 C15 N3 SING N N 44 E64 C15 H151 SING N N 45 E64 C15 H152 SING N N 46 E64 N3 C16 SING N N 47 E64 N3 HN3 SING N N 48 E64 C16 N4 SING N N 49 E64 C16 N5 DOUB N N 50 E64 N4 HN41 SING N N 51 E64 N4 HN42 SING N N 52 E64 N5 HN51 SING N N 53 E64 N5 HN52 SING N N 54 # 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 E64 SMILES ACDLabs 10.04 "O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C" E64 SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]" E64 SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]" E64 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O" E64 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O" E64 InChI InChI 1.03 "InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1" E64 InChIKey InChI 1.03 QPQNJAXBPHVASB-QWRGUYRKSA-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 E64 "SYSTEMATIC NAME" ACDLabs 10.04 "amino{[4-({N-[(2S)-3-carboxy-2-hydroxypropanoyl]-L-leucyl}amino)butyl]amino}methaniminium" E64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[4-[[(2S)-2-[[(2S)-2,4-dihydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]butylamino]methylidene]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 E64 "Create component" 1999-07-08 RCSB E64 "Modify descriptor" 2011-06-04 RCSB #