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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/fC15H30N5O5/h18-20,22H,16-17H2/q+1 
E64 InChIKey         InChI                1.02b QPQNJAXBPHVASB-KHXQTVJUDC                                                                                                                                                                                  
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                                                                                                                                                           
# 
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 
# 
