data_Y13 # _chem_comp.id Y13 _chem_comp.name "(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 299.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y13 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2EW6 _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 Y13 C2 C2 C 0 1 Y N N -53.565 -92.976 101.834 7.303 -0.273 -0.006 C2 Y13 1 Y13 O16 O16 O 0 1 N N N -52.263 -93.476 101.790 8.582 -0.733 -0.007 O16 Y13 2 Y13 C1 C1 C 0 1 Y N N -53.899 -91.729 101.234 6.647 -0.041 -1.206 C1 Y13 3 Y13 C6 C6 C 0 1 Y N N -55.232 -91.244 101.292 5.348 0.427 -1.202 C6 Y13 4 Y13 C5 C5 C 0 1 Y N N -56.247 -91.996 101.950 4.700 0.665 -0.004 C5 Y13 5 Y13 C7 C7 C 0 1 N N N -57.685 -91.466 102.004 3.283 1.175 -0.003 C7 Y13 6 Y13 C8 C8 C 0 1 N N N -58.516 -92.095 100.864 2.314 -0.009 0.002 C8 Y13 7 Y13 N9 N9 N 0 1 N N N -58.129 -91.458 99.603 0.936 0.487 0.004 N9 Y13 8 Y13 C10 C10 C 0 1 N N N -58.745 -91.894 98.550 -0.094 -0.383 0.008 C10 Y13 9 Y13 C11 C11 C 0 1 N N N -58.382 -91.267 97.245 -1.470 0.113 0.009 C11 Y13 10 Y13 C12 C12 C 0 1 N N N -58.935 -91.613 96.056 -2.501 -0.758 0.013 C12 Y13 11 Y13 C13 C13 C 0 1 Y N N -58.622 -91.003 94.688 -3.884 -0.260 0.014 C13 Y13 12 Y13 C14 C14 C 0 1 Y N N -59.249 -91.587 93.543 -4.134 1.117 0.011 C14 Y13 13 Y13 C15 C15 C 0 1 Y N N -59.013 -91.073 92.236 -5.431 1.581 0.012 C15 Y13 14 Y13 C16 C16 C 0 1 Y N N -58.141 -89.959 92.043 -6.493 0.686 0.016 C16 Y13 15 Y13 O19 O19 O 0 1 N N N -57.899 -89.442 90.753 -7.769 1.149 0.017 O19 Y13 16 Y13 C17 C17 C 0 1 Y N N -57.504 -89.361 93.180 -6.252 -0.688 0.019 C17 Y13 17 Y13 O23 O23 O 0 1 N N N -56.650 -88.272 92.990 -7.294 -1.561 0.024 O23 Y13 18 Y13 C18 C18 C 0 1 Y N N -57.746 -89.883 94.491 -4.955 -1.162 0.013 C18 Y13 19 Y13 O27 O27 O 0 1 N N N -59.600 -92.783 98.575 0.122 -1.581 0.011 O27 Y13 20 Y13 C4 C4 C 0 1 Y N N -55.912 -93.243 102.552 5.352 0.434 1.194 C4 Y13 21 Y13 C3 C3 C 0 1 Y N N -54.576 -93.728 102.493 6.650 -0.040 1.195 C3 Y13 22 Y13 H16 H16 H 0 1 N N N -51.997 -93.590 100.885 9.158 0.043 -0.010 H16 Y13 23 Y13 H1 H1 H 0 1 N N N -53.137 -91.151 100.734 7.152 -0.225 -2.143 H1 Y13 24 Y13 H6 H6 H 0 1 N N N -55.478 -90.298 100.834 4.837 0.609 -2.136 H6 Y13 25 Y13 H71 1H7 H 0 1 N N N -57.674 -90.372 101.886 3.116 1.784 0.886 H71 Y13 26 Y13 H72 2H7 H 0 1 N N N -58.135 -91.730 102.972 3.113 1.779 -0.894 H72 Y13 27 Y13 H81 1H8 H 0 1 N N N -59.589 -91.941 101.050 2.480 -0.618 -0.886 H81 Y13 28 Y13 H82 2H8 H 0 1 N N N -58.319 -93.176 100.812 2.483 -0.613 0.894 H82 Y13 29 Y13 HN9 HN9 H 0 1 N N N -57.438 -90.737 99.558 0.764 1.442 0.001 HN9 Y13 30 Y13 H11 H11 H 0 1 N N N -57.632 -90.490 97.248 -1.661 1.176 0.006 H11 Y13 31 Y13 H12 H12 H 0 1 N N N -59.673 -92.401 96.077 -2.310 -1.821 0.016 H12 Y13 32 Y13 H14 H14 H 0 1 N N N -59.911 -92.430 93.671 -3.310 1.815 0.008 H14 Y13 33 Y13 H15 H15 H 0 1 N N N -59.497 -91.529 91.385 -5.623 2.644 0.009 H15 Y13 34 Y13 H19 H19 H 0 1 N N N -57.845 -88.495 90.796 -8.033 1.242 -0.909 H19 Y13 35 Y13 H23 H23 H 0 1 N N N -56.456 -87.871 93.829 -7.510 -1.743 -0.901 H23 Y13 36 Y13 H18 H18 H 0 1 N N N -57.263 -89.428 95.343 -4.767 -2.225 0.015 H18 Y13 37 Y13 H4 H4 H 0 1 N N N -56.674 -93.821 103.054 4.844 0.620 2.129 H4 Y13 38 Y13 H3 H3 H 0 1 N N N -54.328 -94.674 102.952 7.158 -0.220 2.131 H3 Y13 39 # 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 Y13 C2 O16 SING N N 1 Y13 C2 C1 DOUB Y N 2 Y13 C2 C3 SING Y N 3 Y13 O16 H16 SING N N 4 Y13 C1 C6 SING Y N 5 Y13 C1 H1 SING N N 6 Y13 C6 C5 DOUB Y N 7 Y13 C6 H6 SING N N 8 Y13 C5 C7 SING N N 9 Y13 C5 C4 SING Y N 10 Y13 C7 C8 SING N N 11 Y13 C7 H71 SING N N 12 Y13 C7 H72 SING N N 13 Y13 C8 N9 SING N N 14 Y13 C8 H81 SING N N 15 Y13 C8 H82 SING N N 16 Y13 N9 C10 SING N N 17 Y13 N9 HN9 SING N N 18 Y13 C10 C11 SING N N 19 Y13 C10 O27 DOUB N N 20 Y13 C11 C12 DOUB N E 21 Y13 C11 H11 SING N N 22 Y13 C12 C13 SING N N 23 Y13 C12 H12 SING N N 24 Y13 C13 C14 DOUB Y N 25 Y13 C13 C18 SING Y N 26 Y13 C14 C15 SING Y N 27 Y13 C14 H14 SING N N 28 Y13 C15 C16 DOUB Y N 29 Y13 C15 H15 SING N N 30 Y13 C16 O19 SING N N 31 Y13 C16 C17 SING Y N 32 Y13 O19 H19 SING N N 33 Y13 C17 O23 SING N N 34 Y13 C17 C18 DOUB Y N 35 Y13 O23 H23 SING N N 36 Y13 C18 H18 SING N N 37 Y13 C4 C3 DOUB Y N 38 Y13 C4 H4 SING N N 39 Y13 C3 H3 SING N N 40 # 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 Y13 SMILES ACDLabs 10.04 "O=C(NCCc1ccc(O)cc1)\C=C\c2cc(O)c(O)cc2" Y13 SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(CCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1" Y13 SMILES CACTVS 3.341 "Oc1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1" Y13 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCNC(=O)\C=C\c2ccc(c(c2)O)O)O" Y13 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCNC(=O)C=Cc2ccc(c(c2)O)O)O" Y13 InChI InChI 1.03 "InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+" Y13 InChIKey InChI 1.03 VSHUQLRHTJOKTA-XBXARRHUSA-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 Y13 "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide" Y13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]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 Y13 "Create component" 2005-11-10 RCSB Y13 "Modify descriptor" 2011-06-04 RCSB #