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 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 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 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" ECA InChI InChI 1.03 "InChI=1S/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)" ECA InChIKey InChI 1.03 GCTFIRZGPIUOAK-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ECA "Create component" 2006-03-16 EBI ECA "Modify descriptor" 2011-06-04 RCSB #