data_F3G
# 
_chem_comp.id                                    F3G 
_chem_comp.name                                  "3-[2-(2-BENZYLOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-PROPIONYLAMINO]-4-OXO-PENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H29 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-30 
_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                        435.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F3G 
_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        2H48 
_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 
F3G O22  O22  O 0 1 N N N 31.591 65.979 11.196 -3.533  -0.659 -1.928 O22  F3G 1  
F3G C21  C21  C 0 1 N N N 31.855 66.451 10.100 -3.586  -0.207 -0.802 C21  F3G 2  
F3G O23  O23  O 0 1 N N N 32.200 67.863 9.967  -4.769  -0.128 -0.163 O23  F3G 3  
F3G C24  C24  C 0 1 N N N 32.588 68.663 11.085 -5.981  -0.583 -0.820 C24  F3G 4  
F3G C25  C25  C 0 1 Y N N 34.009 69.211 10.934 -7.156  -0.387 0.102  C25  F3G 5  
F3G C26  C26  C 0 1 Y N N 34.414 70.289 11.731 -7.530  -1.396 0.969  C26  F3G 6  
F3G C27  C27  C 0 1 Y N N 35.795 70.584 11.883 -8.606  -1.214 1.819  C27  F3G 7  
F3G C28  C28  C 0 1 Y N N 36.699 70.030 10.910 -9.313  -0.027 1.794  C28  F3G 8  
F3G C29  C29  C 0 1 Y N N 36.286 68.891 10.201 -8.942  0.980  0.923  C29  F3G 9  
F3G C30  C30  C 0 1 Y N N 34.922 68.629 10.047 -7.864  0.800  0.077  C30  F3G 10 
F3G N1   N1   N 0 1 N N N 31.855 65.743 8.973  -2.461  0.216  -0.192 N1   F3G 11 
F3G C2   C2   C 0 1 N N S 31.226 64.445 8.790  -1.174  0.130  -0.887 C2   F3G 12 
F3G C3   C3   C 0 1 N N N 29.995 64.635 7.892  -0.986  1.367  -1.767 C3   F3G 13 
F3G C5   C5   C 0 1 N N N 28.809 65.160 8.700  -2.068  1.392  -2.849 C5   F3G 14 
F3G C4   C4   C 0 1 N N N 29.566 63.398 7.105  -1.096  2.627  -0.906 C4   F3G 15 
F3G C6   C6   C 0 1 N N N 32.243 63.475 8.243  -0.060  0.060  0.126  C6   F3G 16 
F3G O7   O7   O 0 1 N N N 33.168 63.890 7.557  -0.247  0.444  1.261  O7   F3G 17 
F3G N8   N8   N 0 1 N N N 32.089 62.187 8.562  1.144   -0.430 -0.230 N8   F3G 18 
F3G C9   C9   C 0 1 N N S 32.902 61.116 8.006  2.259   -0.395 0.720  C9   F3G 19 
F3G C10  C10  C 0 1 N N N 32.776 59.865 8.869  2.192   -1.624 1.629  C10  F3G 20 
F3G C11  C11  C 0 1 N N N 32.520 60.777 6.593  3.563   -0.399 -0.035 C11  F3G 21 
F3G O12  O12  O 0 1 N N N 31.343 60.727 6.271  3.561   -0.428 -1.248 O12  F3G 22 
F3G N13  N13  N 0 1 N N N 33.528 60.524 5.749  4.731   -0.371 0.637  N13  F3G 23 
F3G C14  C14  C 0 1 N N S 33.331 60.110 4.362  5.999   -0.375 -0.098 C14  F3G 24 
F3G C19  C19  C 0 1 N N N 33.086 58.597 4.207  6.386   -1.795 -0.423 C19  F3G 25 
F3G C31  C31  C 0 1 N N N 33.346 57.761 5.459  7.454   -2.068 -1.451 C31  F3G 26 
F3G O20  O20  O 0 1 N N N 33.872 58.062 3.153  5.841   -2.714 0.141  O20  F3G 27 
F3G C15  C15  C 0 1 N N N 34.483 60.620 3.487  7.089   0.267  0.763  C15  F3G 28 
F3G C16  C16  C 0 1 N N N 34.063 61.800 2.631  6.762   1.721  0.986  C16  F3G 29 
F3G O17  O17  O 0 1 N N N 34.946 62.574 2.199  7.583   2.489  1.718  O17  F3G 30 
F3G O18  O18  O 0 1 N N N 32.853 61.976 2.376  5.760   2.195  0.505  O18  F3G 31 
F3G H241 1H24 H 0 0 N N N 32.561 68.029 11.983 -6.136  -0.009 -1.734 H241 F3G 32 
F3G H242 2H24 H 0 0 N N N 31.892 69.511 11.169 -5.885  -1.640 -1.067 H242 F3G 33 
F3G H26  H26  H 0 1 N N N 33.675 70.897 12.231 -6.977  -2.324 0.989  H26  F3G 34 
F3G H27  H27  H 0 1 N N N 36.152 71.199 12.696 -8.895  -2.001 2.499  H27  F3G 35 
F3G H28  H28  H 0 1 N N N 37.666 70.477 10.731 -10.155 0.114  2.455  H28  F3G 36 
F3G H29  H29  H 0 1 N N N 37.019 68.221 9.777  -9.495  1.908  0.903  H29  F3G 37 
F3G H30  H30  H 0 1 N N N 34.576 67.985 9.252  -7.575  1.587  -0.604 H30  F3G 38 
F3G HN1  HN1  H 0 1 N N N 32.328 66.137 8.185  -2.503  0.577  0.708  HN1  F3G 39 
F3G H2   H2   H 0 1 N N N 30.874 64.014 9.739  -1.156  -0.765 -1.509 H2   F3G 40 
F3G H3   H3   H 0 1 N N N 30.315 65.374 7.142  -0.003  1.333  -2.237 H3   F3G 41 
F3G H51  1H5  H 0 1 N N N 27.978 64.442 8.639  -1.934  2.274  -3.476 H51  F3G 42 
F3G H52  2H5  H 0 1 N N N 28.488 66.129 8.291  -1.990  0.494  -3.462 H52  F3G 43 
F3G H53  3H5  H 0 1 N N N 29.108 65.286 9.751  -3.051  1.426  -2.379 H53  F3G 44 
F3G H41  1H4  H 0 1 N N N 28.601 63.036 7.489  -2.037  2.610  -0.356 H41  F3G 45 
F3G H42  2H4  H 0 1 N N N 30.325 62.610 7.218  -0.264  2.660  -0.203 H42  F3G 46 
F3G H43  3H4  H 0 1 N N N 29.463 63.657 6.041  -1.066  3.508  -1.547 H43  F3G 47 
F3G HN8  HN8  H 0 1 N N N 31.375 61.945 9.219  1.273   -0.804 -1.116 HN8  F3G 48 
F3G H9   H9   H 0 1 N N N 33.941 61.476 7.997  2.192   0.509  1.325  H9   F3G 49 
F3G H101 1H10 H 0 0 N N N 31.850 59.920 9.461  1.249   -1.621 2.175  H101 F3G 50 
F3G H102 2H10 H 0 0 N N N 33.641 59.798 9.545  2.258   -2.528 1.024  H102 F3G 51 
F3G H103 3H10 H 0 0 N N N 32.746 58.975 8.223  3.021   -1.598 2.336  H103 F3G 52 
F3G H13  H13  H 0 1 N N N 34.464 60.624 6.086  4.732   -0.348 1.606  H13  F3G 53 
F3G H14  H14  H 0 1 N N N 32.402 60.578 4.006  5.885   0.191  -1.022 H14  F3G 54 
F3G H311 1H31 H 0 0 N N N 32.523 57.907 6.174  8.389   -1.605 -1.136 H311 F3G 55 
F3G H312 2H31 H 0 0 N N N 34.293 58.077 5.920  7.596   -3.144 -1.550 H312 F3G 56 
F3G H313 3H31 H 0 0 N N N 33.408 56.698 5.184  7.148   -1.652 -2.411 H313 F3G 57 
F3G H151 1H15 H 0 0 N N N 34.792 59.804 2.817  7.141   -0.245 1.724  H151 F3G 58 
F3G H152 2H15 H 0 0 N N N 35.309 60.936 4.141  8.049   0.184  0.254  H152 F3G 59 
F3G H17  H17  H 0 1 N N N 34.541 63.261 1.683  7.374   3.422  1.861  H17  F3G 60 
# 
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 
F3G O22 C21  DOUB N N 1  
F3G C21 O23  SING N N 2  
F3G C21 N1   SING N N 3  
F3G O23 C24  SING N N 4  
F3G C24 C25  SING N N 5  
F3G C24 H241 SING N N 6  
F3G C24 H242 SING N N 7  
F3G C25 C26  SING Y N 8  
F3G C25 C30  DOUB Y N 9  
F3G C26 C27  DOUB Y N 10 
F3G C26 H26  SING N N 11 
F3G C27 C28  SING Y N 12 
F3G C27 H27  SING N N 13 
F3G C28 C29  DOUB Y N 14 
F3G C28 H28  SING N N 15 
F3G C29 C30  SING Y N 16 
F3G C29 H29  SING N N 17 
F3G C30 H30  SING N N 18 
F3G N1  C2   SING N N 19 
F3G N1  HN1  SING N N 20 
F3G C2  C3   SING N N 21 
F3G C2  C6   SING N N 22 
F3G C2  H2   SING N N 23 
F3G C3  C5   SING N N 24 
F3G C3  C4   SING N N 25 
F3G C3  H3   SING N N 26 
F3G C5  H51  SING N N 27 
F3G C5  H52  SING N N 28 
F3G C5  H53  SING N N 29 
F3G C4  H41  SING N N 30 
F3G C4  H42  SING N N 31 
F3G C4  H43  SING N N 32 
F3G C6  O7   DOUB N N 33 
F3G C6  N8   SING N N 34 
F3G N8  C9   SING N N 35 
F3G N8  HN8  SING N N 36 
F3G C9  C10  SING N N 37 
F3G C9  C11  SING N N 38 
F3G C9  H9   SING N N 39 
F3G C10 H101 SING N N 40 
F3G C10 H102 SING N N 41 
F3G C10 H103 SING N N 42 
F3G C11 O12  DOUB N N 43 
F3G C11 N13  SING N N 44 
F3G N13 C14  SING N N 45 
F3G N13 H13  SING N N 46 
F3G C14 C19  SING N N 47 
F3G C14 C15  SING N N 48 
F3G C14 H14  SING N N 49 
F3G C19 C31  SING N N 50 
F3G C19 O20  DOUB N N 51 
F3G C31 H311 SING N N 52 
F3G C31 H312 SING N N 53 
F3G C31 H313 SING N N 54 
F3G C15 C16  SING N N 55 
F3G C15 H151 SING N N 56 
F3G C15 H152 SING N N 57 
F3G C16 O17  SING N N 58 
F3G C16 O18  DOUB N N 59 
F3G O17 H17  SING N N 60 
# 
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 
F3G SMILES           ACDLabs              10.04 O=C(O)CC(C(=O)C)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C 
F3G InChI            InChI                1.02b 
InChI=1/C21H29N3O7/c1-12(2)18(24-21(30)31-11-15-8-6-5-7-9-15)20(29)22-13(3)19(28)23-16(14(4)25)10-17(26)27/h5-9,12-13,16,18H,10-11H2,1-4H3,(H,22,29)(H,23,28)(H,24,30)(H,26,27)/t13-,16-,18-/m0/s1/f/h22-24,26H 
F3G InChIKey         InChI                1.02b CYBAOBDVBPVSDJ-NRZOLVMEDO 
F3G SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(C)=O 
F3G SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(C)=O 
F3G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C)NC(=O)OCc1ccccc1 
F3G SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)C)NC(=O)OCc1ccccc1 
# 
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 
F3G "SYSTEMATIC NAME" ACDLabs              10.04 N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-2-oxopropyl]-L-alaninamide                                
F3G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-phenylmethoxycarbonylamino-butanoyl]amino]propanoyl]amino]-4-oxo-pentanoic acid" 
# 
