data_S10
# 
_chem_comp.id                                    S10 
_chem_comp.name                                  "DIETHYL PROPANE-1,3-DIYLBISCARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-26 
_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                        218.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S10 
_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        2C5C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
S10 O15  O15  O 0 1 N N N -35.216 56.246 20.944 3.781  -1.422 0.000  O15  S10 1  
S10 C10  C10  C 0 1 N N N -35.832 55.260 21.309 3.670  -0.212 0.000  C10  S10 2  
S10 O11  O11  O 0 1 N N N -36.222 55.134 22.694 4.769  0.566  0.000  O11  S10 3  
S10 C12  C12  C 0 1 N N N -36.819 56.242 23.319 6.088  -0.042 0.000  C12  S10 4  
S10 C13  C13  C 0 1 N N N -36.929 55.877 24.758 7.154  1.055  0.000  C13  S10 5  
S10 N9   N9   N 0 1 N N N -36.034 54.166 20.603 2.445  0.352  0.000  N9   S10 6  
S10 C8   C8   C 0 1 N N N -35.053 53.778 19.637 1.249  -0.494 0.000  C8   S10 7  
S10 C7   C7   C 0 1 N N N -33.919 53.103 20.435 0.000  0.390  0.000  C7   S10 8  
S10 C6   C6   C 0 1 N N N -33.699 51.644 19.993 -1.249 -0.494 0.000  C6   S10 9  
S10 N5   N5   N 0 1 N N N -34.404 50.596 20.740 -2.445 0.352  0.000  N5   S10 10 
S10 C4   C4   C 0 1 N N N -35.734 50.336 20.818 -3.670 -0.212 0.000  C4   S10 11 
S10 O14  O14  O 0 1 N N N -36.704 51.032 20.484 -3.781 -1.422 0.000  O14  S10 12 
S10 O3   O3   O 0 1 N N N -36.003 48.986 21.330 -4.769 0.566  0.000  O3   S10 13 
S10 C2   C2   C 0 1 N N N -36.544 47.902 20.537 -6.088 -0.042 0.000  C2   S10 14 
S10 C1   C1   C 0 1 N N N -36.017 46.584 21.081 -7.154 1.055  0.000  C1   S10 15 
S10 H121 1H12 H 0 0 N N N -37.802 56.473 22.883 6.203  -0.661 -0.890 H121 S10 16 
S10 H122 2H12 H 0 0 N N N -36.201 57.143 23.191 6.203  -0.661 0.890  H122 S10 17 
S10 H131 1H13 H 0 0 N N N -37.852 56.306 25.175 7.039  1.673  0.890  H131 S10 18 
S10 H132 2H13 H 0 0 N N N -36.060 56.273 25.304 8.144  0.599  0.000  H132 S10 19 
S10 H133 3H13 H 0 0 N N N -36.956 54.782 24.858 7.039  1.673  -0.890 H133 S10 20 
S10 H9   H9   H 0 1 N N N -36.858 53.617 20.740 2.356  1.318  0.000  H9   S10 21 
S10 H8C1 1H8C H 0 0 N N N -34.684 54.644 19.068 1.249  -1.123 -0.890 H8C1 S10 22 
S10 H8C2 2H8C H 0 0 N N N -35.483 53.078 18.906 1.249  -1.123 0.890  H8C2 S10 23 
S10 H7C1 1H7C H 0 0 N N N -32.988 53.666 20.270 0.000  1.019  0.890  H7C1 S10 24 
S10 H7C2 2H7C H 0 0 N N N -34.202 53.101 21.498 0.000  1.019  -0.890 H7C2 S10 25 
S10 H6C1 1H6C H 0 0 N N N -32.631 51.451 20.170 -1.249 -1.123 -0.890 H6C1 S10 26 
S10 H6C2 2H6C H 0 0 N N N -34.035 51.573 18.948 -1.249 -1.123 0.890  H6C2 S10 27 
S10 H5   H5   H 0 1 N N N -33.818 49.983 21.270 -2.356 1.318  0.000  H5   S10 28 
S10 H2C1 1H2C H 0 0 N N N -36.239 48.020 19.487 -6.203 -0.661 -0.890 H2C1 S10 29 
S10 H2C2 2H2C H 0 0 N N N -37.642 47.914 20.595 -6.203 -0.661 0.890  H2C2 S10 30 
S10 H1C1 1H1C H 0 0 N N N -36.733 46.176 21.810 -8.144 0.599  0.000  H1C1 S10 31 
S10 H1C2 2H1C H 0 0 N N N -35.047 46.752 21.573 -7.039 1.673  0.890  H1C2 S10 32 
S10 H1C3 3H1C H 0 0 N N N -35.890 45.870 20.254 -7.039 1.673  -0.890 H1C3 S10 33 
# 
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 
S10 O15 C10  DOUB N N 1  
S10 C10 O11  SING N N 2  
S10 C10 N9   SING N N 3  
S10 O11 C12  SING N N 4  
S10 C12 C13  SING N N 5  
S10 C12 H121 SING N N 6  
S10 C12 H122 SING N N 7  
S10 C13 H131 SING N N 8  
S10 C13 H132 SING N N 9  
S10 C13 H133 SING N N 10 
S10 N9  C8   SING N N 11 
S10 N9  H9   SING N N 12 
S10 C8  C7   SING N N 13 
S10 C8  H8C1 SING N N 14 
S10 C8  H8C2 SING N N 15 
S10 C7  C6   SING N N 16 
S10 C7  H7C1 SING N N 17 
S10 C7  H7C2 SING N N 18 
S10 C6  N5   SING N N 19 
S10 C6  H6C1 SING N N 20 
S10 C6  H6C2 SING N N 21 
S10 N5  C4   SING N N 22 
S10 N5  H5   SING N N 23 
S10 C4  O14  DOUB N N 24 
S10 C4  O3   SING N N 25 
S10 O3  C2   SING N N 26 
S10 C2  C1   SING N N 27 
S10 C2  H2C1 SING N N 28 
S10 C2  H2C2 SING N N 29 
S10 C1  H1C1 SING N N 30 
S10 C1  H1C2 SING N N 31 
S10 C1  H1C3 SING N N 32 
# 
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 
S10 SMILES           ACDLabs              10.04 O=C(OCC)NCCCNC(=O)OCC                                                                            
S10 InChI            InChI                1.02b InChI=1/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)/f/h10-11H 
S10 InChIKey         InChI                1.02b BWWHOVJFNMPUKF-PZWAIHAUCK                                                                        
S10 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)NCCCNC(=O)OCC                                                                            
S10 SMILES           CACTVS               3.341 CCOC(=O)NCCCNC(=O)OCC                                                                            
S10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)NCCCNC(=O)OCC                                                                            
S10 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)NCCCNC(=O)OCC                                                                            
# 
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 
S10 "SYSTEMATIC NAME" ACDLabs              10.04 "diethyl propane-1,3-diylbiscarbamate"             
S10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl N-[3-(ethoxycarbonylamino)propyl]carbamate" 
# 
