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 2011-06-04 _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 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" S10 InChI InChI 1.03 "InChI=1S/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)" S10 InChIKey InChI 1.03 BWWHOVJFNMPUKF-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S10 "Create component" 2005-10-26 EBI S10 "Modify descriptor" 2011-06-04 RCSB #