data_UVD # _chem_comp.id UVD _chem_comp.name "methyl {4-[(pyridin-4-yl)methyl]phenyl}carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 242.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UVD _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 5RJV _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 UVD N1 N1 N 0 1 Y N N -24.006 12.194 25.906 4.603 1.754 0.773 N1 UVD 1 UVD C4 C1 C 0 1 Y N N -18.681 14.070 24.957 0.079 -0.539 -1.401 C4 UVD 2 UVD C5 C2 C 0 1 Y N N -19.116 13.653 26.208 0.920 -1.266 -0.579 C5 UVD 3 UVD C6 C3 C 0 1 N N N -19.687 12.286 26.347 2.375 -1.421 -0.940 C6 UVD 4 UVD C7 C4 C 0 1 Y N N -21.184 12.274 26.224 3.167 -0.293 -0.331 C7 UVD 5 UVD C8 C5 C 0 1 Y N N -21.749 11.814 25.016 3.366 0.891 -1.026 C8 UVD 6 UVD C10 C6 C 0 1 Y N N -23.435 12.624 27.088 4.434 0.643 1.463 C10 UVD 7 UVD C13 C7 C 0 1 Y N N -18.310 15.708 27.201 -0.903 -1.710 0.908 C13 UVD 8 UVD N N2 N 0 1 N N N -16.990 17.247 25.857 -3.099 -0.826 0.426 N UVD 9 UVD C C8 C 0 1 N N N -14.389 19.428 27.055 -5.642 1.768 0.232 C UVD 10 UVD O O1 O 0 1 N N N -15.399 18.815 26.270 -5.013 0.501 0.560 O UVD 11 UVD C1 C9 C 0 1 N N N -16.031 17.698 26.786 -3.741 0.327 0.154 C1 UVD 12 UVD C11 C10 C 0 1 Y N N -22.022 12.688 27.286 3.714 -0.413 0.937 C11 UVD 13 UVD C12 C11 C 0 1 Y N N -18.954 14.474 27.325 0.430 -1.850 0.574 C12 UVD 14 UVD C2 C12 C 0 1 Y N N -17.822 16.098 25.951 -1.748 -0.971 0.090 C2 UVD 15 UVD C3 C13 C 0 1 Y N N -18.039 15.287 24.814 -1.253 -0.390 -1.070 C3 UVD 16 UVD C9 C14 C 0 1 Y N N -23.142 11.802 24.902 4.097 1.904 -0.436 C9 UVD 17 UVD O1 O2 O 0 1 N N N -15.758 17.274 27.916 -3.173 1.209 -0.458 O1 UVD 18 UVD H1 H1 H 0 1 N N N -18.844 13.443 24.093 0.465 -0.084 -2.301 H1 UVD 19 UVD H2 H2 H 0 1 N N N -19.263 11.645 25.560 2.745 -2.372 -0.558 H2 UVD 20 UVD H3 H3 H 0 1 N N N -19.411 11.887 27.334 2.485 -1.398 -2.024 H3 UVD 21 UVD H4 H4 H 0 1 N N N -21.123 11.480 24.202 2.954 1.019 -2.016 H4 UVD 22 UVD H5 H5 H 0 1 N N N -24.085 12.925 27.897 4.864 0.557 2.450 H5 UVD 23 UVD H6 H6 H 0 1 N N N -18.191 16.352 28.060 -1.286 -2.167 1.809 H6 UVD 24 UVD H7 H7 H 0 1 N N N -17.098 17.802 25.032 -3.573 -1.556 0.855 H7 UVD 25 UVD H8 H8 H 0 1 N N N -13.982 20.297 26.517 -6.662 1.777 0.616 H8 UVD 26 UVD H9 H9 H 0 1 N N N -14.819 19.758 28.012 -5.076 2.583 0.683 H9 UVD 27 UVD H10 H10 H 0 1 N N N -13.583 18.704 27.245 -5.661 1.895 -0.851 H10 UVD 28 UVD H11 H11 H 0 1 N N N -21.606 13.042 28.218 3.579 -1.321 1.507 H11 UVD 29 UVD H12 H12 H 0 1 N N N -19.327 14.155 28.287 1.089 -2.417 1.214 H12 UVD 30 UVD H13 H13 H 0 1 N N N -17.706 15.615 23.840 -1.910 0.178 -1.712 H13 UVD 31 UVD H14 H14 H 0 1 N N N -23.570 11.465 23.970 4.256 2.829 -0.970 H14 UVD 32 # # 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 UVD C3 C4 DOUB Y N 1 UVD C3 C2 SING Y N 2 UVD C9 C8 DOUB Y N 3 UVD C9 N1 SING Y N 4 UVD C4 C5 SING Y N 5 UVD C8 C7 SING Y N 6 UVD N C2 SING N N 7 UVD N C1 SING N N 8 UVD N1 C10 DOUB Y N 9 UVD C2 C13 DOUB Y N 10 UVD C5 C6 SING N N 11 UVD C5 C12 DOUB Y N 12 UVD C7 C6 SING N N 13 UVD C7 C11 DOUB Y N 14 UVD O C1 SING N N 15 UVD O C SING N N 16 UVD C1 O1 DOUB N N 17 UVD C10 C11 SING Y N 18 UVD C13 C12 SING Y N 19 UVD C4 H1 SING N N 20 UVD C6 H2 SING N N 21 UVD C6 H3 SING N N 22 UVD C8 H4 SING N N 23 UVD C10 H5 SING N N 24 UVD C13 H6 SING N N 25 UVD N H7 SING N N 26 UVD C H8 SING N N 27 UVD C H9 SING N N 28 UVD C H10 SING N N 29 UVD C11 H11 SING N N 30 UVD C12 H12 SING N N 31 UVD C3 H13 SING N N 32 UVD C9 H14 SING N N 33 # # 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 UVD SMILES ACDLabs 12.01 "n2ccc(Cc1ccc(cc1)NC(OC)=O)cc2" UVD InChI InChI 1.03 "InChI=1S/C14H14N2O2/c1-18-14(17)16-13-4-2-11(3-5-13)10-12-6-8-15-9-7-12/h2-9H,10H2,1H3,(H,16,17)" UVD InChIKey InChI 1.03 ZWUBZIQOXMHHOZ-UHFFFAOYSA-N UVD SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc(Cc2ccncc2)cc1" UVD SMILES CACTVS 3.385 "COC(=O)Nc1ccc(Cc2ccncc2)cc1" UVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)Nc1ccc(cc1)Cc2ccncc2" UVD SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)Nc1ccc(cc1)Cc2ccncc2" # # 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 UVD "SYSTEMATIC NAME" ACDLabs 12.01 "methyl {4-[(pyridin-4-yl)methyl]phenyl}carbamate" UVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[4-(pyridin-4-ylmethyl)phenyl]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 UVD "Create component" 2020-06-02 RCSB UVD "Initial release" 2020-06-17 RCSB ##