data_RO4
# 
_chem_comp.id                                    RO4 
_chem_comp.name                                  "[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H35 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        401.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RO4 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        2TCL 
_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 
RO4 O1   O1   O 0 1 N N N 71.716 11.249 13.825 0.890  -0.244 -5.549 O1   RO4 1  
RO4 O3   O3   O 0 1 N N N 71.663 9.497  8.867  -1.001 1.482  -1.508 O3   RO4 2  
RO4 O4   O4   O 0 1 N N N 74.752 7.204  8.397  0.921  -1.150 1.511  O4   RO4 3  
RO4 O29  O29  O 0 1 N N N 76.132 5.070  5.941  -0.833 0.694  5.313  O29  RO4 4  
RO4 O30  O30  O 0 1 N N N 77.048 7.183  5.688  1.081  0.282  6.335  O30  RO4 5  
RO4 O2   O2   O 0 1 N N N 69.198 10.797 14.429 0.441  1.178  -7.761 O2   RO4 6  
RO4 N6   N6   N 0 1 N N N 69.611 10.769 13.222 -0.097 1.504  -6.493 N6   RO4 7  
RO4 N7   N7   N 0 1 N N N 74.263 8.050  6.357  -0.065 0.333  2.833  N7   RO4 8  
RO4 N5   N5   N 0 1 N N N 73.805 9.576  9.578  -0.459 -0.507 -0.691 N5   RO4 9  
RO4 C8   C8   C 0 1 N N N 70.899 10.942 12.956 0.179  0.730  -5.424 C8   RO4 10 
RO4 C11  C11  C 0 1 N N N 72.493 9.499  9.786  -0.501 0.393  -1.693 C11  RO4 11 
RO4 C13  C13  C 0 1 N N N 74.443 8.149  7.673  0.011  -0.367 1.684  C13  RO4 12 
RO4 C28  C28  C 0 1 N N N 75.929 6.282  5.780  0.333  0.395  5.226  C28  RO4 13 
RO4 C10  C10  C 0 1 N N R 72.042 9.428  11.253 0.071  0.046  -3.043 C10  RO4 14 
RO4 C12  C12  C 0 1 N N S 74.392 9.551  8.242  -1.033 -0.177 0.615  C12  RO4 15 
RO4 C14  C14  C 0 1 N N S 74.510 6.818  5.608  0.949  0.148  3.873  C14  RO4 16 
RO4 C16  C16  C 0 1 N N N 71.487 6.898  11.960 2.133  -1.350 -3.244 C16  RO4 17 
RO4 C20  C20  C 0 1 N N N 76.079 11.594 8.241  -3.318 -0.845 -0.143 C20  RO4 18 
RO4 C9   C9   C 0 1 N N N 71.315 10.770 11.504 -0.393 1.077  -4.074 C9   RO4 19 
RO4 C31  C31  C 0 1 N N N 78.189 7.160  6.618  0.488  0.520  7.638  C31  RO4 20 
RO4 C15  C15  C 0 1 N N N 71.039 8.284  11.466 1.599  0.056  -2.966 C15  RO4 21 
RO4 C19  C19  C 0 1 N N N 75.823 10.093 8.264  -2.223 -1.096 0.895  C19  RO4 22 
RO4 C32  C32  C 0 1 N N N 78.774 5.783  6.948  1.548  0.327  8.724  C32  RO4 23 
RO4 C17  C17  C 0 1 N N N 72.936 6.856  12.361 3.662  -1.328 -3.225 C17  RO4 24 
RO4 C18  C18  C 0 1 N N N 71.205 5.859  10.936 1.623  -2.311 -2.168 C18  RO4 25 
RO4 C21  C21  C 0 1 N N N 77.588 11.805 8.092  -4.455 -1.847 0.061  C21  RO4 26 
RO4 C22  C22  C 0 1 N N N 75.346 12.240 7.084  -3.856 0.578  0.016  C22  RO4 27 
RO4 C27  C27  C 0 1 N N N 74.225 7.046  4.129  2.096  1.135  3.647  C27  RO4 28 
RO4 HO2  HO2  H 0 1 N N N 68.275 10.673 14.619 0.125  1.850  -8.380 HO2  RO4 29 
RO4 HN6  HN6  H 0 1 N N N 68.924 10.611 12.484 -0.665 2.283  -6.393 HN6  RO4 30 
RO4 HN7  HN7  H 0 1 N N N 73.937 8.914  5.924  -0.793 0.959  2.972  HN7  RO4 31 
RO4 HN5  HN5  H 0 1 N N N 74.354 9.653  10.433 -0.048 -1.374 -0.836 HN5  RO4 32 
RO4 H10  H10  H 0 1 N N N 72.906 9.251  11.934 -0.271 -0.944 -3.340 H10  RO4 33 
RO4 H12  H12  H 0 1 N N N 73.738 10.190 7.603  -1.367 0.860  0.613  H12  RO4 34 
RO4 H14  H14  H 0 1 N N N 73.820 6.047  6.024  1.333  -0.870 3.829  H14  RO4 35 
RO4 H16  H16  H 0 1 N N N 70.891 6.683  12.878 1.786  -1.683 -4.222 H16  RO4 36 
RO4 H20  H20  H 0 1 N N N 75.708 12.062 9.182  -2.903 -0.965 -1.144 H20  RO4 37 
RO4 H91  1H9  H 0 1 N N N 70.442 10.888 10.819 -1.482 1.070  -4.129 H91  RO4 38 
RO4 H92  2H9  H 0 1 N N N 71.932 11.631 11.158 -0.050 2.068  -3.777 H92  RO4 39 
RO4 H311 1H31 H 0 0 N N N 78.996 7.829  6.238  -0.329 -0.183 7.799  H311 RO4 40 
RO4 H312 2H31 H 0 0 N N N 77.914 7.687  7.561  0.104  1.539  7.682  H312 RO4 41 
RO4 H151 1H15 H 0 0 N N N 70.242 8.651  12.154 1.996  0.748  -3.708 H151 RO4 42 
RO4 H152 2H15 H 0 0 N N N 70.475 8.142  10.514 1.911  0.372  -1.970 H152 RO4 43 
RO4 H191 1H19 H 0 0 N N N 76.346 9.662  9.148  -1.901 -2.136 0.840  H191 RO4 44 
RO4 H192 2H19 H 0 0 N N N 76.386 9.628  7.420  -2.614 -0.890 1.892  H192 RO4 45 
RO4 H321 1H32 H 0 0 N N N 79.638 5.765  7.652  1.102  0.505  9.703  H321 RO4 46 
RO4 H322 2H32 H 0 0 N N N 77.967 5.113  7.327  1.932  -0.692 8.680  H322 RO4 47 
RO4 H323 3H32 H 0 0 N N N 79.048 5.256  6.004  2.365  1.030  8.564  H323 RO4 48 
RO4 H171 1H17 H 0 0 N N N 73.260 5.851  12.719 4.042  -2.330 -3.423 H171 RO4 49 
RO4 H172 2H17 H 0 0 N N N 73.589 7.212  11.530 4.026  -0.644 -3.992 H172 RO4 50 
RO4 H173 3H17 H 0 0 N N N 73.161 7.640  13.120 4.009  -0.995 -2.247 H173 RO4 51 
RO4 H181 1H18 H 0 0 N N N 71.529 4.854  11.294 1.911  -1.941 -1.184 H181 RO4 52 
RO4 H182 2H18 H 0 0 N N N 70.133 5.861  10.628 0.536  -2.378 -2.227 H182 RO4 53 
RO4 H183 3H18 H 0 0 N N N 71.661 6.114  9.951  2.057  -3.298 -2.327 H183 RO4 54 
RO4 H211 1H21 H 0 0 N N N 77.775 12.904 8.075  -5.235 -1.668 -0.679 H211 RO4 55 
RO4 H212 2H21 H 0 0 N N N 78.179 11.276 8.875  -4.072 -2.861 -0.052 H212 RO4 56 
RO4 H213 3H21 H 0 0 N N N 78.014 11.278 7.206  -4.870 -1.726 1.062  H213 RO4 57 
RO4 H221 1H22 H 0 0 N N N 75.533 13.339 7.067  -4.192 0.725  1.043  H221 RO4 58 
RO4 H222 2H22 H 0 0 N N N 75.603 11.760 6.110  -3.067 1.293  -0.214 H222 RO4 59 
RO4 H223 3H22 H 0 0 N N N 74.256 12.005 7.101  -4.694 0.728  -0.664 H223 RO4 60 
RO4 H271 1H27 H 0 0 N N N 74.413 6.106  3.558  1.712  2.154  3.691  H271 RO4 61 
RO4 H272 2H27 H 0 0 N N N 73.197 7.442  3.956  2.851  0.998  4.421  H272 RO4 62 
RO4 H273 3H27 H 0 0 N N N 74.801 7.908  3.719  2.542  0.957  2.669  H273 RO4 63 
# 
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 
RO4 O1  C8   DOUB N N 1  
RO4 O3  C11  DOUB N N 2  
RO4 O4  C13  DOUB N N 3  
RO4 O29 C28  DOUB N N 4  
RO4 O30 C28  SING N N 5  
RO4 O30 C31  SING N N 6  
RO4 O2  N6   SING N N 7  
RO4 O2  HO2  SING N N 8  
RO4 N6  C8   SING N N 9  
RO4 N6  HN6  SING N N 10 
RO4 N7  C13  SING N N 11 
RO4 N7  C14  SING N N 12 
RO4 N7  HN7  SING N N 13 
RO4 N5  C11  SING N N 14 
RO4 N5  C12  SING N N 15 
RO4 N5  HN5  SING N N 16 
RO4 C8  C9   SING N N 17 
RO4 C11 C10  SING N N 18 
RO4 C13 C12  SING N N 19 
RO4 C28 C14  SING N N 20 
RO4 C10 C9   SING N N 21 
RO4 C10 C15  SING N N 22 
RO4 C10 H10  SING N N 23 
RO4 C12 C19  SING N N 24 
RO4 C12 H12  SING N N 25 
RO4 C14 C27  SING N N 26 
RO4 C14 H14  SING N N 27 
RO4 C16 C15  SING N N 28 
RO4 C16 C17  SING N N 29 
RO4 C16 C18  SING N N 30 
RO4 C16 H16  SING N N 31 
RO4 C20 C19  SING N N 32 
RO4 C20 C21  SING N N 33 
RO4 C20 C22  SING N N 34 
RO4 C20 H20  SING N N 35 
RO4 C9  H91  SING N N 36 
RO4 C9  H92  SING N N 37 
RO4 C31 C32  SING N N 38 
RO4 C31 H311 SING N N 39 
RO4 C31 H312 SING N N 40 
RO4 C15 H151 SING N N 41 
RO4 C15 H152 SING N N 42 
RO4 C19 H191 SING N N 43 
RO4 C19 H192 SING N N 44 
RO4 C32 H321 SING N N 45 
RO4 C32 H322 SING N N 46 
RO4 C32 H323 SING N N 47 
RO4 C17 H171 SING N N 48 
RO4 C17 H172 SING N N 49 
RO4 C17 H173 SING N N 50 
RO4 C18 H181 SING N N 51 
RO4 C18 H182 SING N N 52 
RO4 C18 H183 SING N N 53 
RO4 C21 H211 SING N N 54 
RO4 C21 H212 SING N N 55 
RO4 C21 H213 SING N N 56 
RO4 C22 H221 SING N N 57 
RO4 C22 H222 SING N N 58 
RO4 C22 H223 SING N N 59 
RO4 C27 H271 SING N N 60 
RO4 C27 H272 SING N N 61 
RO4 C27 H273 SING N N 62 
# 
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 
RO4 SMILES           ACDLabs              10.04 O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)OCC)C)CC(C)C)CC(C)C                                                                                                                              
RO4 InChI            InChI                1.02b InChI=1/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1/f/h20-22H 
RO4 InChIKey         InChI                1.02b XKRONJXEXGFBRZ-BWJVXXNADY                                                                                                                                                       
RO4 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO                                                                                                                  
RO4 SMILES           CACTVS               3.341 CCOC(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)CC(=O)NO                                                                                                                     
RO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO                                                                                                                  
RO4 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)CC(=O)NO                                                                                                                              
# 
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 
RO4 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-alaninate"                                       
RO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoate" 
# 
