data_AGE # _chem_comp.id AGE _chem_comp.name "(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "APHA Compound 8; 3-(1-Methyl-4-phenylacetyl-1H-2-pyrrolyl)-N-hydroxypropenamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-03 _chem_comp.pdbx_modified_date 2020-06-17 _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 284.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AGE _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 3F07 _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 AGE N1 N1 N 0 1 Y N N -27.401 31.072 -40.122 -1.303 2.480 0.019 N1 AGE 1 AGE C2 C2 C 0 1 Y N N -22.668 31.955 -45.396 6.463 -1.234 -0.015 C1 AGE 2 AGE N2 N2 N 0 1 N N N -29.336 25.215 -38.516 -5.082 -2.318 0.093 N2 AGE 3 AGE C4 C4 C 0 1 Y N N -21.641 32.168 -43.093 4.406 -0.993 1.186 C2 AGE 4 AGE C5 C5 C 0 1 Y N N -22.891 31.752 -42.427 3.718 -0.903 -0.010 C3 AGE 5 AGE C6 C6 C 0 1 Y N N -24.035 31.438 -43.315 4.403 -0.978 -1.208 C4 AGE 6 AGE O1 O1 O 0 1 N N N -30.334 24.356 -38.398 -6.426 -2.748 -0.019 O1 AGE 7 AGE O2 O2 O 0 1 N N N -30.665 26.855 -39.248 -5.669 -0.193 -0.190 O2 AGE 8 AGE O3 O3 O 0 1 N N N -23.332 31.441 -38.534 2.786 1.569 0.008 O3 AGE 9 AGE C1 C1 C 0 1 Y N N -23.927 31.536 -44.779 5.775 -1.143 -1.211 C5 AGE 10 AGE C3 C3 C 0 1 Y N N -21.517 32.273 -44.542 5.778 -1.158 1.183 C6 AGE 11 AGE C7 C7 C 0 1 N N N -22.797 31.712 -40.873 2.222 -0.723 -0.007 C7 AGE 12 AGE C8 C8 C 0 1 N N N -23.764 31.370 -39.666 1.893 0.748 0.004 C8 AGE 13 AGE C9 C9 C 0 1 Y N N -25.239 30.952 -39.759 0.494 1.186 0.008 C9 AGE 14 AGE C10 C10 C 0 1 Y N N -26.258 31.804 -40.192 0.040 2.496 0.018 C10 AGE 15 AGE C11 C11 C 0 1 N N N -28.697 31.672 -40.509 -2.165 3.664 0.022 C11 AGE 16 AGE C12 C12 C 0 1 Y N N -27.231 29.740 -39.660 -1.742 1.173 0.010 C12 AGE 17 AGE C13 C13 C 0 1 Y N N -25.840 29.677 -39.428 -0.650 0.352 0.004 C13 AGE 18 AGE C14 C14 C 0 1 N N N -28.323 28.697 -39.483 -3.138 0.740 0.009 C14 AGE 19 AGE C15 C15 C 0 1 N N N -28.274 27.366 -39.042 -3.438 -0.578 0.107 C15 AGE 20 AGE C16 C16 C 0 1 N N N -29.538 26.489 -38.954 -4.783 -1.008 -0.005 C16 AGE 21 AGE H2 H2 H 0 1 N N N -22.586 32.030 -46.470 7.535 -1.367 -0.018 H1 AGE 22 AGE H4 H4 H 0 1 N N N -20.783 32.404 -42.482 3.871 -0.935 2.122 H2 AGE 23 AGE H6 H6 H 0 1 N N N -24.972 31.129 -42.876 3.865 -0.907 -2.142 H3 AGE 24 AGE H1 H1 H 0 1 N N N -24.778 31.298 -45.399 6.310 -1.202 -2.148 H4 AGE 25 AGE H3 H3 H 0 1 N N N -20.582 32.583 -44.985 6.315 -1.229 2.117 H5 AGE 26 AGE H7 H7 H 0 1 N N N -22.001 30.967 -40.726 1.798 -1.184 -0.899 H6 AGE 27 AGE H7A H7A H 0 1 N N N -22.864 32.802 -40.744 1.801 -1.196 0.881 H7 AGE 28 AGE H10 H10 H 0 1 N N N -26.158 32.830 -40.515 0.661 3.380 0.023 H8 AGE 29 AGE H11 H11 H 0 1 N N N -29.315 31.821 -39.611 -2.457 3.897 1.046 H9 AGE 30 AGE H11A H11A H 0 0 N N N -28.521 32.642 -40.998 -1.624 4.509 -0.403 H10 AGE 31 AGE H11B H11B H 0 0 N N N -29.219 30.999 -41.206 -3.056 3.466 -0.574 H11 AGE 32 AGE H13 H13 H 0 1 N N N -25.307 28.812 -39.061 -0.658 -0.728 -0.004 H12 AGE 33 AGE H14 H14 H 0 1 N N N -29.313 29.042 -39.743 -3.930 1.470 -0.071 H13 AGE 34 AGE H15 H15 H 0 1 N N N -27.322 26.944 -38.756 -2.652 -1.300 0.271 H14 AGE 35 AGE H151 H151 H 0 0 N N N -28.410 24.922 -38.278 -4.376 -2.967 0.240 H15 AGE 36 AGE H16 H16 H 0 1 N N N -30.468 24.150 -37.480 -6.542 -3.705 0.064 H16 AGE 37 # # 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 AGE N1 C12 SING Y N 1 AGE C2 C1 DOUB Y N 2 AGE C2 C3 SING Y N 3 AGE C2 H2 SING N N 4 AGE N2 O1 SING N N 5 AGE C4 C5 SING Y N 6 AGE C4 H4 SING N N 7 AGE C5 C7 SING N N 8 AGE C6 C5 DOUB Y N 9 AGE C6 H6 SING N N 10 AGE O2 C16 DOUB N N 11 AGE C1 C6 SING Y N 12 AGE C1 H1 SING N N 13 AGE C3 C4 DOUB Y N 14 AGE C3 H3 SING N N 15 AGE C7 C8 SING N N 16 AGE C7 H7 SING N N 17 AGE C7 H7A SING N N 18 AGE C8 O3 DOUB N N 19 AGE C9 C8 SING N N 20 AGE C9 C13 SING Y N 21 AGE C10 N1 SING Y N 22 AGE C10 C9 DOUB Y N 23 AGE C10 H10 SING N N 24 AGE C11 N1 SING N N 25 AGE C11 H11 SING N N 26 AGE C11 H11A SING N N 27 AGE C11 H11B SING N N 28 AGE C12 C14 SING N N 29 AGE C12 C13 DOUB Y N 30 AGE C13 H13 SING N N 31 AGE C14 C15 DOUB N N 32 AGE C14 H14 SING N N 33 AGE C15 C16 SING N E 34 AGE C15 H15 SING N N 35 AGE C16 N2 SING N N 36 AGE N2 H151 SING N N 37 AGE O1 H16 SING N N 38 # # 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 AGE SMILES ACDLabs 10.04 "O=C(c1cc(\C=C\C(=O)NO)n(c1)C)Cc2ccccc2" AGE SMILES_CANONICAL CACTVS 3.341 "Cn1cc(cc1\C=C\C(=O)NO)C(=O)Cc2ccccc2" AGE SMILES CACTVS 3.341 "Cn1cc(cc1C=CC(=O)NO)C(=O)Cc2ccccc2" AGE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cc(cc1\C=C\C(=O)NO)C(=O)Cc2ccccc2" AGE SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cc(cc1C=CC(=O)NO)C(=O)Cc2ccccc2" AGE InChI InChI 1.03 "InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+" AGE InChIKey InChI 1.03 UFQOXIMRSMFQRI-BQYQJAHWSA-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 AGE "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide" AGE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-N-hydroxy-3-[1-methyl-4-(2-phenylethanoyl)pyrrol-2-yl]prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AGE "Create component" 2008-11-03 RCSB AGE "Modify aromatic_flag" 2011-06-04 RCSB AGE "Modify descriptor" 2011-06-04 RCSB AGE "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 AGE "APHA Compound 8" ? ? 2 AGE "3-(1-Methyl-4-phenylacetyl-1H-2-pyrrolyl)-N-hydroxypropenamide" ? ? ##