data_ECA
# 
_chem_comp.id                                    ECA 
_chem_comp.name                                  "N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-DIHYDROXYBENZAMIDE)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H27 N3 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-16 
_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                        573.550 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ECA 
_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        2CHU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ECA O20  O20  O 0 1 N N N 10.122 2.333  -2.641 10.104 -0.022 0.756  O20  ECA 1  
ECA C17  C17  C 0 1 Y N N 10.802 2.751  -1.586 8.900  -0.021 0.124  C17  ECA 2  
ECA C18  C18  C 0 1 Y N N 11.609 3.875  -1.705 7.724  -0.022 0.868  C18  ECA 3  
ECA O19  O19  O 0 1 N N N 11.643 4.530  -2.838 7.775  -0.020 2.225  O19  ECA 4  
ECA C16  C16  C 0 1 Y N N 10.729 2.076  -0.365 8.843  -0.024 -1.259 C16  ECA 5  
ECA C15  C15  C 0 1 Y N N 11.464 2.561  0.722  7.620  -0.023 -1.909 C15  ECA 6  
ECA C14  C14  C 0 1 Y N N 12.224 3.705  0.590  6.447  -0.019 -1.186 C14  ECA 7  
ECA C13  C13  C 0 1 Y N N 12.329 4.362  -0.631 6.488  -0.016 0.211  C13  ECA 8  
ECA C11  C11  C 0 1 N N N 13.209 5.591  -0.792 5.234  -0.012 0.989  C11  ECA 9  
ECA O12  O12  O 0 1 N N N 13.575 6.170  0.240  5.273  -0.010 2.204  O12  ECA 10 
ECA N10  N10  N 0 1 N N N 13.559 6.042  -2.026 4.046  -0.011 0.352  N10  ECA 11 
ECA C9   C9   C 0 1 N N N 14.292 7.294  -2.201 2.801  -0.007 1.125  C9   ECA 12 
ECA C2   C2   C 0 1 Y N N 15.706 7.165  -1.700 1.625  -0.006 0.182  C2   ECA 13 
ECA C1   C1   C 0 1 Y N N 16.353 5.949  -1.764 1.083  -1.203 -0.247 C1   ECA 14 
ECA C3   C3   C 0 1 Y N N 16.357 8.244  -1.143 1.085  1.192  -0.248 C3   ECA 15 
ECA C4   C4   C 0 1 Y N N 17.650 8.121  -0.667 0.009  1.192  -1.116 C4   ECA 16 
ECA C8   C8   C 0 1 N N N 18.271 9.341  -0.048 -0.576 2.498  -1.589 C8   ECA 17 
ECA N21  N21  N 0 1 N N N 19.730 9.446  -0.236 -1.630 2.924  -0.665 N21  ECA 18 
ECA C22  C22  C 0 1 N N N 20.346 10.628 -0.069 -2.299 4.073  -0.889 C22  ECA 19 
ECA O23  O23  O 0 1 N N N 19.712 11.579 0.449  -2.028 4.755  -1.858 O23  ECA 20 
ECA C24  C24  C 0 1 Y N N 21.703 10.834 -0.702 -3.360 4.502  0.042  C24  ECA 21 
ECA C25  C25  C 0 1 Y N N 22.262 12.123 -0.700 -3.674 3.721  1.158  C25  ECA 22 
ECA C26  C26  C 0 1 Y N N 23.485 12.417 -1.328 -4.666 4.125  2.024  C26  ECA 23 
ECA C27  C27  C 0 1 Y N N 24.181 11.414 -1.978 -5.356 5.304  1.798  C27  ECA 24 
ECA C28  C28  C 0 1 Y N N 23.613 10.162 -1.991 -5.056 6.089  0.697  C28  ECA 25 
ECA O31  O31  O 0 1 N N N 24.228 9.219  -2.603 -5.737 7.246  0.481  O31  ECA 26 
ECA C29  C29  C 0 1 Y N N 22.399 9.835  -1.384 -4.053 5.697  -0.184 C29  ECA 27 
ECA O30  O30  O 0 1 N N N 21.997 8.567  -1.458 -3.756 6.464  -1.264 O30  ECA 28 
ECA C5   C5   C 0 1 Y N N 18.310 6.903  -0.748 -0.533 -0.005 -1.546 C5   ECA 29 
ECA C6   C6   C 0 1 Y N N 17.641 5.819  -1.296 0.005  -1.202 -1.112 C6   ECA 30 
ECA C7   C7   C 0 1 N N N 18.248 4.478  -1.438 -0.586 -2.507 -1.581 C7   ECA 31 
ECA N32  N32  N 0 1 N N N 19.687 4.507  -1.360 -1.641 -2.926 -0.655 N32  ECA 32 
ECA C33  C33  C 0 1 N N N 20.360 4.137  -0.284 -2.314 -4.073 -0.875 C33  ECA 33 
ECA O34  O34  O 0 1 N N N 19.697 3.738  0.671  -2.046 -4.759 -1.842 O34  ECA 34 
ECA C35  C35  C 0 1 Y N N 21.870 4.389  -0.119 -3.377 -4.495 0.057  C35  ECA 35 
ECA C36  C36  C 0 1 Y N N 22.622 3.810  0.929  -3.688 -3.709 1.170  C36  ECA 36 
ECA C37  C37  C 0 1 Y N N 23.989 4.125  1.109  -4.681 -4.106 2.039  C37  ECA 37 
ECA C38  C38  C 0 1 Y N N 24.658 5.030  0.291  -5.375 -5.284 1.816  C38  ECA 38 
ECA C39  C39  C 0 1 Y N N 23.901 5.628  -0.698 -5.078 -6.074 0.718  C39  ECA 39 
ECA O42  O42  O 0 1 N N N 24.396 6.524  -1.541 -5.764 -7.229 0.506  O42  ECA 40 
ECA C40  C40  C 0 1 Y N N 22.563 5.303  -0.894 -4.082 -5.682 -0.171 C40  ECA 41 
ECA O41  O41  O 0 1 N N N 21.998 5.954  -1.867 -3.788 -6.454 -1.249 O41  ECA 42 
ECA H20  H20  H 0 1 N N N 9.206  2.233  -2.409 10.354 0.904  0.883  H20  ECA 43 
ECA H19  H19  H 0 1 N N N 11.651 5.464  -2.664 7.780  -0.945 2.506  H19  ECA 44 
ECA H16  H16  H 0 1 N N N 10.115 1.194  -0.262 9.757  -0.027 -1.834 H16  ECA 45 
ECA H15  H15  H 0 1 N N N 11.436 2.039  1.667  7.586  -0.025 -2.989 H15  ECA 46 
ECA H14  H14  H 0 1 N N N 12.746 4.097  1.450  5.497  -0.018 -1.699 H14  ECA 47 
ECA H10  H10  H 0 1 N N N 13.309 5.505  -2.832 4.015  -0.013 -0.617 H10  ECA 48 
ECA H9C1 1H9C H 0 0 N N N 13.785 8.082  -1.624 2.762  -0.895 1.755  H9C1 ECA 49 
ECA H9C2 2H9C H 0 0 N N N 14.313 7.549  -3.271 2.765  0.885  1.751  H9C2 ECA 50 
ECA H1   H1   H 0 1 N N N 15.846 5.093  -2.184 1.503  -2.138 0.092  H1   ECA 51 
ECA H3   H3   H 0 1 N N N 15.852 9.196  -1.077 1.508  2.127  0.088  H3   ECA 52 
ECA H8C1 1H8C H 0 0 N N N 18.096 9.269  1.036  0.206  3.256  -1.623 H8C1 ECA 53 
ECA H8C2 2H8C H 0 0 N N N 17.807 10.226 -0.509 -0.998 2.366  -2.585 H8C2 ECA 54 
ECA H21  H21  H 0 1 N N N 20.261 8.637  -0.488 -1.846 2.380  0.109  H21  ECA 55 
ECA H25  H25  H 0 1 N N N 21.732 12.918 -0.197 -3.140 2.800  1.340  H25  ECA 56 
ECA H26  H26  H 0 1 N N N 23.879 13.422 -1.303 -4.907 3.518  2.885  H26  ECA 57 
ECA H27  H27  H 0 1 N N N 25.131 11.606 -2.455 -6.131 5.613  2.482  H27  ECA 58 
ECA H31  H31  H 0 1 N N N 24.380 9.473  -3.506 -5.251 7.947  0.937  H31  ECA 59 
ECA H30  H30  H 0 1 N N N 21.901 8.317  -2.370 -3.071 7.088  -0.985 H30  ECA 60 
ECA H5   H5   H 0 1 N N N 19.324 6.801  -0.391 -1.375 -0.004 -2.221 H5   ECA 61 
ECA H7C1 1H7C H 0 0 N N N 17.975 4.092  -2.431 -1.007 -2.377 -2.578 H7C1 ECA 62 
ECA H7C2 2H7C H 0 0 N N N 17.869 3.838  -0.628 0.194  -3.268 -1.612 H7C2 ECA 63 
ECA H32  H32  H 0 1 N N N 20.201 4.822  -2.158 -1.855 -2.379 0.116  H32  ECA 64 
ECA H36  H36  H 0 1 N N N 22.144 3.115  1.604  -3.150 -2.789 1.349  H36  ECA 65 
ECA H37  H37  H 0 1 N N N 24.533 3.646  1.910  -4.918 -3.497 2.898  H37  ECA 66 
ECA H38  H38  H 0 1 N N N 25.707 5.252  0.421  -6.151 -5.588 2.502  H38  ECA 67 
ECA H42  H42  H 0 1 N N N 24.514 7.352  -1.090 -6.530 -7.003 -0.040 H42  ECA 68 
ECA H41  H41  H 0 1 N N N 21.860 6.857  -1.606 -4.356 -6.153 -1.972 H41  ECA 69 
# 
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 
ECA O20 C17  SING N N 1  
ECA O20 H20  SING N N 2  
ECA C17 C18  DOUB Y N 3  
ECA C17 C16  SING Y N 4  
ECA C18 O19  SING N N 5  
ECA C18 C13  SING Y N 6  
ECA O19 H19  SING N N 7  
ECA C16 C15  DOUB Y N 8  
ECA C16 H16  SING N N 9  
ECA C15 C14  SING Y N 10 
ECA C15 H15  SING N N 11 
ECA C14 C13  DOUB Y N 12 
ECA C14 H14  SING N N 13 
ECA C13 C11  SING N N 14 
ECA C11 O12  DOUB N N 15 
ECA C11 N10  SING N N 16 
ECA N10 C9   SING N N 17 
ECA N10 H10  SING N N 18 
ECA C9  C2   SING N N 19 
ECA C9  H9C1 SING N N 20 
ECA C9  H9C2 SING N N 21 
ECA C2  C1   DOUB Y N 22 
ECA C2  C3   SING Y N 23 
ECA C1  C6   SING Y N 24 
ECA C1  H1   SING N N 25 
ECA C3  C4   DOUB Y N 26 
ECA C3  H3   SING N N 27 
ECA C4  C8   SING N N 28 
ECA C4  C5   SING Y N 29 
ECA C8  N21  SING N N 30 
ECA C8  H8C1 SING N N 31 
ECA C8  H8C2 SING N N 32 
ECA N21 C22  SING N N 33 
ECA N21 H21  SING N N 34 
ECA C22 O23  DOUB N N 35 
ECA C22 C24  SING N N 36 
ECA C24 C25  DOUB Y N 37 
ECA C24 C29  SING Y N 38 
ECA C25 C26  SING Y N 39 
ECA C25 H25  SING N N 40 
ECA C26 C27  DOUB Y N 41 
ECA C26 H26  SING N N 42 
ECA C27 C28  SING Y N 43 
ECA C27 H27  SING N N 44 
ECA C28 O31  SING N N 45 
ECA C28 C29  DOUB Y N 46 
ECA O31 H31  SING N N 47 
ECA C29 O30  SING N N 48 
ECA O30 H30  SING N N 49 
ECA C5  C6   DOUB Y N 50 
ECA C5  H5   SING N N 51 
ECA C6  C7   SING N N 52 
ECA C7  N32  SING N N 53 
ECA C7  H7C1 SING N N 54 
ECA C7  H7C2 SING N N 55 
ECA N32 C33  SING N N 56 
ECA N32 H32  SING N N 57 
ECA C33 O34  DOUB N N 58 
ECA C33 C35  SING N N 59 
ECA C35 C36  DOUB Y N 60 
ECA C35 C40  SING Y N 61 
ECA C36 C37  SING Y N 62 
ECA C36 H36  SING N N 63 
ECA C37 C38  DOUB Y N 64 
ECA C37 H37  SING N N 65 
ECA C38 C39  SING Y N 66 
ECA C38 H38  SING N N 67 
ECA C39 O42  SING N N 68 
ECA C39 C40  DOUB Y N 69 
ECA O42 H42  SING N N 70 
ECA C40 O41  SING N N 71 
ECA O41 H41  SING N N 72 
# 
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 
ECA SMILES           ACDLabs              10.04 O=C(c1cccc(O)c1O)NCc2cc(cc(c2)CNC(=O)c3cccc(O)c3O)CNC(=O)c4cccc(O)c4O 
ECA InChI            InChI                1.02b 
InChI=1/C30H27N3O9/c34-22-7-1-4-19(25(22)37)28(40)31-13-16-10-17(14-32-29(41)20-5-2-8-23(35)26(20)38)12-18(11-16)15-33-30(42)21-6-3-9-24(36)27(21)39/h1-12,34-39H,13-15H2,(H,31,40)(H,32,41)(H,33,42)/f/h31-33H 
ECA InChIKey         InChI                1.02b GCTFIRZGPIUOAK-WBGHFXQHCP 
ECA SMILES_CANONICAL CACTVS               3.341 Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cccc(O)c4O)c2)c1O 
ECA SMILES           CACTVS               3.341 Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cccc(O)c4O)c2)c1O 
ECA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c3O)O)CNC(=O)c4cccc(c4O)O 
ECA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c3O)O)CNC(=O)c4cccc(c4O)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 
ECA "SYSTEMATIC NAME" ACDLabs              10.04 "N,N',N''-(benzene-1,3,5-triyltrimethanediyl)tris(2,3-dihydroxybenzamide)"                    
ECA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[[3,5-bis[[(2,3-dihydroxyphenyl)carbonylamino]methyl]phenyl]methyl]-2,3-dihydroxy-benzamide 
# 
