data_1QB # _chem_comp.id 1QB _chem_comp.name "N-(4,7-dihydro-1H-inden-6-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-25 _chem_comp.pdbx_modified_date 2013-05-17 _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 175.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1QB _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 4KAD _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 1QB O13 O13 O 0 1 N N N 55.826 12.858 42.044 2.375 1.404 0.190 O13 1QB 1 1QB C11 C11 C 0 1 N N N 55.009 13.397 42.766 2.902 0.336 -0.043 C11 1QB 2 1QB C12 C12 C 0 1 N N N 55.132 13.404 44.261 4.402 0.247 -0.161 C12 1QB 3 1QB N10 N10 N 0 1 N N N 53.942 14.035 42.289 2.147 -0.770 -0.192 N10 1QB 4 1QB C7 C7 C 0 1 N N N 52.911 13.372 41.740 0.772 -0.708 0.019 C7 1QB 5 1QB C3 C3 C 0 1 N N N 51.612 13.797 42.013 0.160 0.642 0.261 C3 1QB 6 1QB C9 C9 C 0 1 N N N 53.143 12.283 40.902 0.101 -1.824 -0.012 C9 1QB 7 1QB C5 C5 C 0 1 N N N 52.070 11.598 40.334 -1.381 -1.939 0.189 C5 1QB 8 1QB C2 C2 C 0 1 N N N 50.785 12.033 40.624 -2.024 -0.580 0.057 C2 1QB 9 1QB C6 C6 C 0 1 N N N 49.504 11.435 40.112 -3.449 -0.297 -0.123 C6 1QB 10 1QB C8 C8 C 0 1 N N N 48.424 12.283 40.799 -3.663 1.012 -0.202 C8 1QB 11 1QB C4 C4 C 0 1 N N N 49.098 13.397 41.610 -2.313 1.686 -0.072 C4 1QB 12 1QB C1 C1 C 0 1 N N N 50.565 13.104 41.436 -1.332 0.556 0.097 C1 1QB 13 1QB H1 H1 H 0 1 N N N 56.043 12.863 44.557 4.838 1.234 -0.008 H1 1QB 14 1QB H2 H2 H 0 1 N N N 55.189 14.442 44.619 4.785 -0.441 0.592 H2 1QB 15 1QB H3 H3 H 0 1 N N N 54.254 12.911 44.703 4.667 -0.117 -1.154 H3 1QB 16 1QB H4 H4 H 0 1 N N N 53.907 15.033 42.341 2.561 -1.610 -0.445 H4 1QB 17 1QB H5 H5 H 0 1 N N N 51.534 14.843 41.681 0.395 0.972 1.273 H5 1QB 18 1QB H6 H6 H 0 1 N N N 51.475 13.748 43.103 0.563 1.357 -0.456 H6 1QB 19 1QB H7 H7 H 0 1 N N N 54.155 11.969 40.692 0.653 -2.734 -0.196 H7 1QB 20 1QB H8 H8 H 0 1 N N N 52.141 10.551 40.663 -1.793 -2.610 -0.566 H8 1QB 21 1QB H9 H9 H 0 1 N N N 52.192 11.649 39.242 -1.587 -2.342 1.181 H9 1QB 22 1QB H10 H10 H 0 1 N N N 49.375 10.610 39.427 -4.221 -1.049 -0.183 H10 1QB 23 1QB H11 H11 H 0 1 N N N 47.359 12.121 40.723 -4.616 1.501 -0.335 H11 1QB 24 1QB H12 H12 H 0 1 N N N 48.843 14.388 41.208 -2.088 2.260 -0.970 H12 1QB 25 1QB H13 H13 H 0 1 N N N 48.808 13.345 42.670 -2.297 2.335 0.805 H13 1QB 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 1QB C6 C2 SING N N 1 1QB C6 C8 DOUB N N 2 1QB C5 C2 SING N N 3 1QB C5 C9 SING N N 4 1QB C2 C1 DOUB N N 5 1QB C8 C4 SING N N 6 1QB C9 C7 DOUB N N 7 1QB C1 C4 SING N N 8 1QB C1 C3 SING N N 9 1QB C7 C3 SING N N 10 1QB C7 N10 SING N N 11 1QB O13 C11 DOUB N N 12 1QB N10 C11 SING N N 13 1QB C11 C12 SING N N 14 1QB C12 H1 SING N N 15 1QB C12 H2 SING N N 16 1QB C12 H3 SING N N 17 1QB N10 H4 SING N N 18 1QB C3 H5 SING N N 19 1QB C3 H6 SING N N 20 1QB C9 H7 SING N N 21 1QB C5 H8 SING N N 22 1QB C5 H9 SING N N 23 1QB C6 H10 SING N N 24 1QB C8 H11 SING N N 25 1QB C4 H12 SING N N 26 1QB C4 H13 SING N N 27 # 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 1QB SMILES ACDLabs 12.01 "O=C(NC2=CCC=1C=CCC=1C2)C" 1QB InChI InChI 1.03 "InChI=1S/C11H13NO/c1-8(13)12-11-6-5-9-3-2-4-10(9)7-11/h2-3,6H,4-5,7H2,1H3,(H,12,13)" 1QB InChIKey InChI 1.03 KSMIDXVYBNGOED-UHFFFAOYSA-N 1QB SMILES_CANONICAL CACTVS 3.370 "CC(=O)NC1=CCC2=C(CC=C2)C1" 1QB SMILES CACTVS 3.370 "CC(=O)NC1=CCC2=C(CC=C2)C1" 1QB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1=CCC2=C(C1)CC=C2" 1QB SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1=CCC2=C(C1)CC=C2" # 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 1QB "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4,7-dihydro-1H-inden-6-yl)acetamide" 1QB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(4,7-dihydro-3H-inden-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 1QB "Create component" 2013-04-25 RCSB 1QB "Initial release" 2013-05-22 RCSB #