data_3VX # _chem_comp.id 3VX _chem_comp.name "N-(1-oxo-1H-inden-5-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 2014-11-21 _chem_comp.pdbx_modified_date 2015-07-02 _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 187.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VX _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 4WYF _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 3VX CAA C1 C 0 1 N N N 15.776 34.988 -36.012 4.729 0.094 0.071 CAA 3VX 1 3VX CAJ C2 C 0 1 N N N 14.658 36.006 -35.669 3.230 0.242 0.118 CAJ 3VX 2 3VX OAB O1 O 0 1 N N N 14.093 36.625 -36.583 2.734 1.243 0.590 OAB 3VX 3 3VX NAI N1 N 0 1 N N N 14.310 36.204 -34.358 2.441 -0.738 -0.366 NAI 3VX 4 3VX CAL C3 C 0 1 Y N N 14.836 35.582 -33.264 1.056 -0.645 -0.236 CAL 3VX 5 3VX CAF C4 C 0 1 Y N N 13.956 35.249 -32.223 0.430 0.604 -0.326 CAF 3VX 6 3VX CAM C5 C 0 1 Y N N 14.369 34.652 -31.093 -0.946 0.696 -0.198 CAM 3VX 7 3VX CAH C6 C 0 1 N N N 13.630 34.238 -29.973 -1.878 1.844 -0.244 CAH 3VX 8 3VX CAG C7 C 0 1 N N N 14.657 33.691 -28.991 -3.136 1.418 -0.064 CAG 3VX 9 3VX CAK C8 C 0 1 N N N 15.837 33.774 -29.719 -3.122 -0.046 0.115 CAK 3VX 10 3VX OAC O2 O 0 1 N N N 16.918 33.364 -29.292 -4.085 -0.763 0.301 OAC 3VX 11 3VX CAN C9 C 0 1 Y N N 15.675 34.361 -30.915 -1.702 -0.472 0.023 CAN 3VX 12 3VX CAE C10 C 0 1 Y N N 16.570 34.674 -31.877 -1.075 -1.702 0.111 CAE 3VX 13 3VX CAD C11 C 0 1 Y N N 16.192 35.296 -33.074 0.305 -1.789 -0.025 CAD 3VX 14 3VX H1 H1 H 0 1 N N N 15.922 34.956 -37.102 4.985 -0.863 -0.384 H1 3VX 15 3VX H2 H2 H 0 1 N N N 16.714 35.296 -35.526 5.156 0.903 -0.520 H2 3VX 16 3VX H3 H3 H 0 1 N N N 15.486 33.990 -35.651 5.129 0.133 1.084 H3 3VX 17 3VX H4 H4 H 0 1 N N N 13.592 36.878 -34.185 2.836 -1.508 -0.804 H4 3VX 18 3VX H5 H5 H 0 1 N N N 12.907 35.481 -32.335 1.018 1.494 -0.495 H5 3VX 19 3VX H6 H6 H 0 1 N N N 12.560 34.295 -29.837 -1.588 2.873 -0.400 H6 3VX 20 3VX H7 H7 H 0 1 N N N 14.506 33.330 -27.984 -4.015 2.045 -0.051 H7 3VX 21 3VX H8 H8 H 0 1 N N N 17.612 34.437 -31.718 -1.659 -2.595 0.280 H8 3VX 22 3VX H9 H9 H 0 1 N N N 16.925 35.547 -33.827 0.793 -2.750 0.040 H9 3VX 23 # 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 3VX OAB CAJ DOUB N N 1 3VX CAA CAJ SING N N 2 3VX CAJ NAI SING N N 3 3VX NAI CAL SING N N 4 3VX CAL CAD DOUB Y N 5 3VX CAL CAF SING Y N 6 3VX CAD CAE SING Y N 7 3VX CAF CAM DOUB Y N 8 3VX CAE CAN DOUB Y N 9 3VX CAM CAN SING Y N 10 3VX CAM CAH SING N N 11 3VX CAN CAK SING N N 12 3VX CAH CAG DOUB N N 13 3VX CAK OAC DOUB N N 14 3VX CAK CAG SING N N 15 3VX CAA H1 SING N N 16 3VX CAA H2 SING N N 17 3VX CAA H3 SING N N 18 3VX NAI H4 SING N N 19 3VX CAF H5 SING N N 20 3VX CAH H6 SING N N 21 3VX CAG H7 SING N N 22 3VX CAE H8 SING N N 23 3VX CAD H9 SING N N 24 # 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 3VX SMILES ACDLabs 12.01 "O=C(Nc1cc2c(cc1)C(=O)C=C2)C" 3VX InChI InChI 1.03 "InChI=1S/C11H9NO2/c1-7(13)12-9-3-4-10-8(6-9)2-5-11(10)14/h2-6H,1H3,(H,12,13)" 3VX InChIKey InChI 1.03 IBLLSZUYVXWELO-UHFFFAOYSA-N 3VX SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc2C(=O)C=Cc2c1" 3VX SMILES CACTVS 3.385 "CC(=O)Nc1ccc2C(=O)C=Cc2c1" 3VX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1ccc2c(c1)C=CC2=O" 3VX SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1ccc2c(c1)C=CC2=O" # 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 3VX "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-oxo-1H-inden-5-yl)acetamide" 3VX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(1-oxidanylideneinden-5-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3VX "Create component" 2014-11-21 RCSB 3VX "Initial release" 2015-07-07 RCSB #