data_F68
# 
_chem_comp.id                                    F68 
_chem_comp.name                                  N-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-12 
_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                        340.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F68 
_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        2QLM 
_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 
F68 C10  C10  C 0 1 Y N N 36.711 26.381 31.978 -5.138 -0.717 -0.954 C10  F68 1  
F68 C11  C11  C 0 1 Y N N 37.846 26.911 32.590 -6.434 -0.526 -0.523 C11  F68 2  
F68 C12  C12  C 0 1 Y N N 37.940 26.933 33.984 -6.685 0.212  0.620  C12  F68 3  
F68 C15  C15  C 0 1 N N N 39.189 27.522 34.645 -8.104 0.416  1.084  C15  F68 4  
F68 C13  C13  C 0 1 Y N N 36.898 26.431 34.768 -5.639 0.763  1.338  C13  F68 5  
F68 C14  C14  C 0 1 Y N N 35.764 25.899 34.150 -4.338 0.580  0.919  C14  F68 6  
F68 C9   C9   C 0 1 Y N N 35.672 25.865 32.755 -4.077 -0.164 -0.234 C9   F68 7  
F68 C8   C8   C 0 1 N N N 34.415 25.289 32.073 -2.686 -0.364 -0.690 C8   F68 8  
F68 O8   O8   O 0 1 N N N 33.311 25.410 32.611 -2.463 -1.011 -1.694 O8   F68 9  
F68 N2   N2   N 0 1 N N N 34.639 24.688 30.889 -1.665 0.172  0.008  N2   F68 10 
F68 C7   C7   C 0 1 N N N 33.704 24.117 30.106 -0.396 -0.010 -0.408 C7   F68 11 
F68 O7   O7   O 0 1 N N N 32.506 24.096 30.402 -0.172 -0.658 -1.412 O7   F68 12 
F68 N1   N1   N 0 1 N N N 34.146 23.570 28.970 0.625  0.525  0.290  N1   F68 13 
F68 C1   C1   C 0 1 N N R 33.213 22.908 28.017 2.005  0.327  -0.162 C1   F68 14 
F68 O5   O5   O 0 1 N N N 33.153 21.465 28.255 2.574  -0.792 0.521  O5   F68 15 
F68 C5   C5   C 0 1 N N R 32.117 20.833 27.486 3.917  -1.091 0.134  C5   F68 16 
F68 C6   C6   C 0 1 N N N 32.046 19.357 27.917 4.409  -2.317 0.904  C6   F68 17 
F68 O6   O6   O 0 1 N N N 33.160 18.625 27.390 3.642  -3.461 0.521  O6   F68 18 
F68 C4   C4   C 0 1 N N S 32.339 21.030 25.964 4.816  0.107  0.451  C4   F68 19 
F68 O4   O4   O 0 1 N N N 31.189 20.562 25.254 6.148  -0.167 0.012  O4   F68 20 
F68 C3   C3   C 0 1 N N S 32.581 22.514 25.621 4.281  1.344  -0.276 C3   F68 21 
F68 O3   O3   O 0 1 N N N 32.982 22.638 24.253 5.071  2.483  0.072  O3   F68 22 
F68 C2   C2   C 0 1 N N R 33.633 23.136 26.557 2.827  1.581  0.144  C2   F68 23 
F68 O2   O2   O 0 1 N N N 33.810 24.540 26.299 2.295  2.690  -0.583 O2   F68 24 
F68 H10  H10  H 0 1 N N N 36.635 26.370 30.901 -4.943 -1.297 -1.844 H10  F68 25 
F68 H11  H11  H 0 1 N N N 38.652 27.304 31.987 -7.255 -0.954 -1.080 H11  F68 26 
F68 H15  H15  H 0 1 N N N 39.974 27.663 33.887 -8.384 -0.390 1.762  H15  F68 27 
F68 H15A H15A H 0 0 N N N 38.940 28.492 35.100 -8.182 1.371  1.604  H15A F68 28 
F68 H15B H15B H 0 0 N N N 39.551 26.834 35.423 -8.772 0.415  0.223  H15B F68 29 
F68 H13  H13  H 0 1 N N N 36.969 26.454 35.845 -5.842 1.338  2.230  H13  F68 30 
F68 H14  H14  H 0 1 N N N 34.955 25.512 34.752 -3.522 1.011  1.481  H14  F68 31 
F68 HN2  HN2  H 0 1 N N N 35.584 24.664 30.562 -1.843 0.688  0.810  HN2  F68 32 
F68 HN1  HN1  H 0 1 N N N 35.122 23.606 28.756 0.447  1.041  1.092  HN1  F68 33 
F68 H1   H1   H 0 1 N N N 32.225 23.360 28.187 2.012  0.140  -1.236 H1   F68 34 
F68 H5   H5   H 0 1 N N N 31.141 21.300 27.684 3.949  -1.296 -0.936 H5   F68 35 
F68 H6   H6   H 0 1 N N N 32.065 19.301 29.015 5.461  -2.492 0.676  H6   F68 36 
F68 H6A  H6A  H 0 1 N N N 31.115 18.917 27.529 4.294  -2.145 1.974  H6A  F68 37 
F68 HO6  HO6  H 0 1 N N N 33.024 18.463 26.464 3.900  -4.276 0.971  HO6  F68 38 
F68 H4   H4   H 0 1 N N N 33.230 20.457 25.668 4.817  0.287  1.526  H4   F68 39 
F68 HO4  HO4  H 0 1 N N N 30.464 20.458 25.859 6.773  0.551  0.182  HO4  F68 40 
F68 H3   H3   H 0 1 N N N 31.640 23.064 25.768 4.329  1.183  -1.353 H3   F68 41 
F68 HO3  HO3  H 0 1 N N N 32.212 22.665 23.698 4.788  3.303  -0.353 HO3  F68 42 
F68 H2   H2   H 0 1 N N N 34.599 22.645 26.368 2.787  1.792  1.213  H2   F68 43 
F68 HO2  HO2  H 0 1 N N N 33.849 25.011 27.123 1.374  2.895  -0.370 HO2  F68 44 
# 
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 
F68 C10 C11  DOUB Y N 1  
F68 C10 C9   SING Y N 2  
F68 C11 C12  SING N N 3  
F68 C12 C15  SING Y N 4  
F68 C12 C13  DOUB N N 5  
F68 C13 C14  SING N N 6  
F68 C14 C9   DOUB Y N 7  
F68 C9  C8   SING N N 8  
F68 C8  O8   DOUB N N 9  
F68 C8  N2   SING N N 10 
F68 N2  C7   SING Y N 11 
F68 C7  O7   DOUB N N 12 
F68 C7  N1   SING Y N 13 
F68 N1  C1   SING N N 14 
F68 C1  O5   SING N N 15 
F68 C1  C2   SING N N 16 
F68 O5  C5   SING N N 17 
F68 C5  C6   SING N N 18 
F68 C5  C4   SING N N 19 
F68 C6  O6   SING N N 20 
F68 C4  O4   SING N N 21 
F68 C4  C3   SING N N 22 
F68 C3  O3   SING N N 23 
F68 C3  C2   SING N N 24 
F68 C2  O2   SING N N 25 
F68 C10 H10  SING N N 26 
F68 C11 H11  SING N N 27 
F68 C15 H15  SING N N 28 
F68 C15 H15A SING N N 29 
F68 C15 H15B SING N N 30 
F68 C13 H13  SING N N 31 
F68 C14 H14  SING N N 32 
F68 N2  HN2  SING N N 33 
F68 N1  HN1  SING N N 34 
F68 C1  H1   SING N N 35 
F68 C5  H5   SING N N 36 
F68 C6  H6   SING N N 37 
F68 C6  H6A  SING N N 38 
F68 O6  HO6  SING N N 39 
F68 C4  H4   SING N N 40 
F68 O4  HO4  SING N N 41 
F68 C3  H3   SING N N 42 
F68 O3  HO3  SING N N 43 
F68 C2  H2   SING N N 44 
F68 O2  HO2  SING N N 45 
# 
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 
F68 SMILES           ACDLabs              10.04 O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C                                                                                                                               
F68 InChI            InChI                1.02b InChI=1/C15H20N2O7/c1-7-2-4-8(5-3-7)13(22)16-15(23)17-14-12(21)11(20)10(19)9(6-18)24-14/h2-5,9-12,14,18-21H,6H2,1H3,(H2,16,17,22,23)/t9-,10-,11+,12-,14-/m1/s1/f/h16-17H 
F68 InChIKey         InChI                1.02b DUVVGYBLYHSFMV-DUAANEKIDY                                                                                                                                                
F68 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O                                                                                                         
F68 SMILES           CACTVS               3.341 Cc1ccc(cc1)C(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O                                                                                                                
F68 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O                                                                                                       
F68 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)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 
F68 "SYSTEMATIC NAME" ACDLabs              10.04 N-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine                            
F68 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methyl-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide 
# 
