data_EMB
# 
_chem_comp.id                                    EMB 
_chem_comp.name                                  "METHYL-CARBAMIC ACID ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-22 
_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                        103.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EMB 
_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        1QNU 
_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 
EMB C1  C1  C 0 1 N N N -13.619 23.346 -2.351 -0.407 0.000  3.156  C1  EMB 1  
EMB C2  C2  C 0 1 N N N -13.927 22.006 -2.999 0.430  0.000  1.875  C2  EMB 2  
EMB O1  O1  O 0 1 N N N -12.790 21.078 -2.869 -0.450 0.000  0.721  O1  EMB 3  
EMB C3  C3  C 0 1 N N N -13.166 19.791 -2.840 0.068  0.000  -0.521 C3  EMB 4  
EMB O2  O2  O 0 1 N N N -14.250 19.313 -3.176 1.273  0.000  -0.676 O2  EMB 5  
EMB N1  N1  N 0 1 N N N -12.082 19.046 -2.642 -0.749 0.000  -1.592 N1  EMB 6  
EMB C4  C4  C 0 1 N N N -11.990 17.631 -2.980 -0.184 0.000  -2.944 C4  EMB 7  
EMB H13 3H1 H 0 1 N N N -14.479 24.048 -2.449 -1.036 -0.890 3.178  H13 EMB 8  
EMB H12 2H1 H 0 1 N N N -13.307 23.225 -1.287 0.254  0.000  4.022  H12 EMB 9  
EMB H11 1H1 H 0 1 N N N -12.679 23.790 -2.754 -1.036 0.890  3.178  H11 EMB 10 
EMB H22 2H2 H 0 1 N N N -14.866 21.561 -2.595 1.059  0.890  1.852  H22 EMB 11 
EMB H21 1H2 H 0 1 N N N -14.238 22.126 -4.062 1.059  -0.890 1.852  H21 EMB 12 
EMB H1  H1  H 0 1 N N N -11.310 19.567 -2.225 -1.711 0.000  -1.468 H1  EMB 13 
EMB H43 3H4 H 0 1 N N N -11.081 17.006 -2.814 -0.993 0.000  -3.675 H43 EMB 14 
EMB H42 2H4 H 0 1 N N N -12.837 17.117 -2.468 0.429  0.890  -3.082 H42 EMB 15 
EMB H41 1H4 H 0 1 N N N -12.260 17.534 -4.057 0.429  -0.890 -3.082 H41 EMB 16 
# 
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 
EMB C1 C2  SING N N 1  
EMB C1 H13 SING N N 2  
EMB C1 H12 SING N N 3  
EMB C1 H11 SING N N 4  
EMB C2 O1  SING N N 5  
EMB C2 H22 SING N N 6  
EMB C2 H21 SING N N 7  
EMB O1 C3  SING N N 8  
EMB C3 O2  DOUB N N 9  
EMB C3 N1  SING N N 10 
EMB N1 C4  SING N N 11 
EMB N1 H1  SING N N 12 
EMB C4 H43 SING N N 13 
EMB C4 H42 SING N N 14 
EMB C4 H41 SING N N 15 
# 
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 
EMB SMILES           ACDLabs              10.04 O=C(OCC)NC                                              
EMB InChI            InChI                1.02b InChI=1/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)/f/h5H 
EMB InChIKey         InChI                1.02b SURZCVYFPAXNGN-JSWHHWTPCC                               
EMB SMILES_CANONICAL CACTVS               3.341 CCOC(=O)NC                                              
EMB SMILES           CACTVS               3.341 CCOC(=O)NC                                              
EMB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)NC                                              
EMB SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)NC                                              
# 
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 
EMB "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl methylcarbamate"   
EMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl N-methylcarbamate" 
# 
