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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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+/f/h18H 
Y13 InChIKey         InChI                1.02b VSHUQLRHTJOKTA-HOWMUPBZDI                                                                                                      
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                                                                                           
# 
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  
# 
