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 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 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 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" EMB InChI InChI 1.03 "InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)" EMB InChIKey InChI 1.03 SURZCVYFPAXNGN-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 EMB "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl methylcarbamate" EMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl N-methylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EMB "Create component" 1999-10-22 EBI EMB "Modify descriptor" 2011-06-04 RCSB #