data_NVJ # _chem_comp.id NVJ _chem_comp.name "ethyl benzylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-02 _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 179.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVJ _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 5QR9 _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 NVJ N1 N1 N 0 1 N N N 47.669 -37.170 29.652 -0.555 -0.033 -0.004 N1 NVJ 1 NVJ C4 C1 C 0 1 N N N 46.722 -37.127 30.769 0.483 -1.067 0.000 C4 NVJ 2 NVJ C5 C2 C 0 1 Y N N 47.306 -37.323 32.146 1.841 -0.415 0.000 C5 NVJ 3 NVJ C6 C3 C 0 1 Y N N 48.379 -36.562 32.586 2.463 -0.113 1.197 C6 NVJ 4 NVJ C7 C4 C 0 1 Y N N 48.887 -36.737 33.865 3.709 0.485 1.197 C7 NVJ 5 NVJ C8 C5 C 0 1 Y N N 48.325 -37.665 34.715 4.334 0.781 0.001 C8 NVJ 6 NVJ C10 C6 C 0 1 Y N N 46.742 -38.245 33.018 2.469 -0.125 -1.197 C10 NVJ 7 NVJ C1 C7 C 0 1 N N N 47.399 -36.080 25.635 -5.123 1.327 -0.004 C1 NVJ 8 NVJ C2 C8 C 0 1 N N N 48.053 -36.627 26.844 -4.190 0.114 0.002 C2 NVJ 9 NVJ C3 C9 C 0 1 N N N 48.216 -36.042 29.159 -1.856 -0.385 0.000 C3 NVJ 10 NVJ C9 C10 C 0 1 Y N N 47.255 -38.417 34.295 3.713 0.478 -1.197 C9 NVJ 11 NVJ O1 O1 O 0 1 N N N 47.705 -35.753 27.952 -2.810 0.566 -0.004 O1 NVJ 12 NVJ O2 O2 O 0 1 N N N 49.049 -35.376 29.729 -2.169 -1.559 0.008 O2 NVJ 13 NVJ H1 H1 H 0 1 N N N 47.914 -38.052 29.249 -0.306 0.904 -0.007 H1 NVJ 14 NVJ H2 H2 H 0 1 N N N 46.227 -36.145 30.751 0.376 -1.685 0.892 H2 NVJ 15 NVJ H3 H3 H 0 1 N N N 45.975 -37.918 30.606 0.379 -1.690 -0.888 H3 NVJ 16 NVJ H4 H4 H 0 1 N N N 48.822 -35.828 31.929 1.974 -0.343 2.133 H4 NVJ 17 NVJ H5 H5 H 0 1 N N N 49.726 -36.144 34.196 4.194 0.722 2.133 H5 NVJ 18 NVJ H6 H6 H 0 1 N N N 48.725 -37.801 35.709 5.307 1.248 0.001 H6 NVJ 19 NVJ H7 H7 H 0 1 N N N 45.895 -38.834 32.698 1.985 -0.365 -2.132 H7 NVJ 20 NVJ H8 H8 H 0 1 N N N 47.638 -36.715 24.769 -6.159 0.988 -0.000 H8 NVJ 21 NVJ H9 H9 H 0 1 N N N 46.309 -36.060 25.785 -4.936 1.934 0.882 H9 NVJ 22 NVJ H10 H10 H 0 1 N N N 47.763 -35.058 25.452 -4.939 1.922 -0.898 H10 NVJ 23 NVJ H11 H11 H 0 1 N N N 47.691 -37.647 27.040 -4.374 -0.482 0.896 H11 NVJ 24 NVJ H12 H12 H 0 1 N N N 49.144 -36.646 26.707 -4.378 -0.493 -0.884 H12 NVJ 25 NVJ H13 H13 H 0 1 N N N 46.812 -39.143 34.960 4.203 0.705 -2.132 H13 NVJ 26 # # 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 NVJ C1 C2 SING N N 1 NVJ C2 O1 SING N N 2 NVJ O1 C3 SING N N 3 NVJ C3 N1 SING N N 4 NVJ C3 O2 DOUB N N 5 NVJ N1 C4 SING N N 6 NVJ C4 C5 SING N N 7 NVJ C5 C6 DOUB Y N 8 NVJ C5 C10 SING Y N 9 NVJ C6 C7 SING Y N 10 NVJ C10 C9 DOUB Y N 11 NVJ C7 C8 DOUB Y N 12 NVJ C9 C8 SING Y N 13 NVJ N1 H1 SING N N 14 NVJ C4 H2 SING N N 15 NVJ C4 H3 SING N N 16 NVJ C6 H4 SING N N 17 NVJ C7 H5 SING N N 18 NVJ C8 H6 SING N N 19 NVJ C10 H7 SING N N 20 NVJ C1 H8 SING N N 21 NVJ C1 H9 SING N N 22 NVJ C1 H10 SING N N 23 NVJ C2 H11 SING N N 24 NVJ C2 H12 SING N N 25 NVJ C9 H13 SING N N 26 # # 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 NVJ SMILES ACDLabs 12.01 "N(Cc1ccccc1)C(=O)OCC" NVJ InChI InChI 1.03 "InChI=1S/C10H13NO2/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)" NVJ InChIKey InChI 1.03 XSXLCQLOFRENHC-UHFFFAOYSA-N NVJ SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)NCc1ccccc1" NVJ SMILES CACTVS 3.385 "CCOC(=O)NCc1ccccc1" NVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)NCc1ccccc1" NVJ SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)NCc1ccccc1" # # 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 NVJ "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl benzylcarbamate" NVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl ~{N}-(phenylmethyl)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 NVJ "Create component" 2019-05-28 RCSB NVJ "Initial release" 2019-08-07 RCSB ##