data_E7D # _chem_comp.id E7D _chem_comp.name "N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-06 _chem_comp.pdbx_modified_date 2018-08-03 _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 407.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7D _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 6BSM _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 E7D C01 C1 C 0 1 N N N 19.286 -15.130 -26.689 7.923 -3.367 1.303 C01 E7D 1 E7D C02 C2 C 0 1 N N N 19.294 -14.328 -25.403 6.932 -2.802 0.283 C02 E7D 2 E7D C03 C3 C 0 1 N N N 19.208 -15.122 -24.068 6.062 -1.736 0.954 C03 E7D 3 E7D C04 C4 C 0 1 N N N 18.312 -14.502 -22.979 5.072 -1.171 -0.066 C04 E7D 4 E7D C05 C5 C 0 1 N N N 18.040 -15.300 -21.715 4.202 -0.105 0.604 C05 E7D 5 E7D C06 C6 C 0 1 N N R 17.522 -14.506 -20.542 3.301 0.550 -0.444 C06 E7D 6 E7D C07 C7 C 0 1 N N N 17.076 -15.341 -19.318 2.549 1.722 0.191 C07 E7D 7 E7D N08 N1 N 0 1 N N N 16.760 -14.500 -18.207 3.507 2.765 0.581 N08 E7D 8 E7D O09 O1 O 0 1 N N N 17.655 -13.811 -17.594 4.144 3.357 -0.595 O09 E7D 9 E7D C10 C8 C 0 1 N N N 15.438 -14.352 -17.752 2.858 3.795 1.403 C10 E7D 10 E7D O11 O2 O 0 1 N N N 15.249 -13.576 -16.793 2.850 3.379 2.770 O11 E7D 11 E7D C12 C9 C 0 1 N N N 16.391 -13.594 -20.924 2.310 -0.462 -0.959 C12 E7D 12 E7D O13 O3 O 0 1 N N N 15.267 -14.005 -21.177 2.324 -1.596 -0.530 O13 E7D 13 E7D N14 N2 N 0 1 N N N 16.689 -12.145 -20.958 1.409 -0.107 -1.896 N14 E7D 14 E7D C15 C10 C 0 1 N N N 15.643 -11.210 -21.317 0.446 -1.091 -2.396 C15 E7D 15 E7D N16 N3 N 0 1 N N N 15.212 -11.434 -22.723 -0.807 -0.973 -1.647 N16 E7D 16 E7D C17 C11 C 0 1 N N N 16.154 -11.237 -23.743 -1.814 -0.219 -2.132 C17 E7D 17 E7D O18 O4 O 0 1 N N N 17.246 -10.896 -23.511 -1.681 0.363 -3.192 O18 E7D 18 E7D C19 C12 C 0 1 Y N N 15.647 -11.522 -25.145 -3.071 -0.100 -1.380 C19 E7D 19 E7D C20 C13 C 0 1 Y N N 16.274 -11.114 -26.347 -4.149 0.628 -1.770 C20 E7D 20 E7D C21 C14 C 0 1 Y N N 15.440 -11.612 -27.403 -5.156 0.453 -0.724 C21 E7D 21 E7D C22 C15 C 0 1 Y N N 15.588 -11.499 -28.829 -6.454 0.936 -0.532 C22 E7D 22 E7D C23 C16 C 0 1 Y N N 14.622 -12.086 -29.681 -7.152 0.580 0.588 C23 E7D 23 E7D C24 C17 C 0 1 Y N N 13.527 -12.776 -29.117 -6.581 -0.256 1.537 C24 E7D 24 E7D C25 C18 C 0 1 Y N N 13.358 -12.908 -27.699 -5.299 -0.744 1.367 C25 E7D 25 E7D O26 O5 O 0 1 N N N 12.217 -13.619 -27.306 -4.752 -1.564 2.305 O26 E7D 26 E7D C27 C19 C 0 1 N N N 11.808 -14.010 -26.021 -5.558 -1.879 3.441 C27 E7D 27 E7D C28 C20 C 0 1 Y N N 14.344 -12.303 -26.830 -4.570 -0.395 0.231 C28 E7D 28 E7D O29 O6 O 0 1 Y N N 14.498 -12.238 -25.423 -3.331 -0.703 -0.202 O29 E7D 29 E7D H1 H1 H 0 1 N N N 19.351 -14.447 -27.548 8.542 -4.126 0.826 H1 E7D 30 E7D H2 H2 H 0 1 N N N 20.147 -15.815 -26.699 8.557 -2.564 1.678 H2 E7D 31 E7D H3 H3 H 0 1 N N N 18.354 -15.711 -26.753 7.375 -3.814 2.132 H3 E7D 32 E7D H4 H4 H 0 1 N N N 20.227 -13.746 -25.382 7.480 -2.354 -0.546 H4 E7D 33 E7D H5 H5 H 0 1 N N N 18.435 -13.642 -25.436 6.298 -3.605 -0.091 H5 E7D 34 E7D H6 H6 H 0 1 N N N 18.818 -16.125 -24.296 5.515 -2.184 1.783 H6 E7D 35 E7D H7 H7 H 0 1 N N N 20.226 -15.208 -23.660 6.696 -0.933 1.328 H7 E7D 36 E7D H8 H8 H 0 1 N N N 18.784 -13.558 -22.670 5.620 -0.723 -0.896 H8 E7D 37 E7D H9 H9 H 0 1 N N N 17.295 -16.073 -21.956 3.586 -0.571 1.374 H9 E7D 38 E7D H10 H10 H 0 1 N N N 18.348 -13.866 -20.199 3.910 0.915 -1.270 H10 E7D 39 E7D H11 H11 H 0 1 N N N 16.186 -15.928 -19.589 1.839 2.131 -0.528 H11 E7D 40 E7D H12 H12 H 0 1 N N N 17.891 -16.022 -19.032 2.012 1.374 1.074 H12 E7D 41 E7D H13 H13 H 0 1 N N N 17.250 -13.320 -16.889 4.785 4.051 -0.388 H13 E7D 42 E7D H14 H14 H 0 1 N N N 14.836 -13.987 -18.597 3.408 4.732 1.312 H14 E7D 43 E7D H15 H15 H 0 1 N N N 17.606 -11.814 -20.735 1.398 0.800 -2.239 H15 E7D 44 E7D H16 H16 H 0 1 N N N 16.023 -10.183 -21.213 0.256 -0.908 -3.454 H16 E7D 45 E7D H17 H17 H 0 1 N N N 14.783 -11.353 -20.646 0.853 -2.095 -2.268 H17 E7D 46 E7D H18 H18 H 0 1 N N N 14.277 -11.717 -22.935 -0.913 -1.437 -0.802 H18 E7D 47 E7D H19 H19 H 0 1 N N N 17.188 -10.547 -26.448 -4.243 1.218 -2.670 H19 E7D 48 E7D H20 H20 H 0 1 N N N 16.431 -10.969 -29.247 -6.904 1.587 -1.266 H20 E7D 49 E7D H21 H21 H 0 1 N N N 14.722 -12.007 -30.753 -8.154 0.954 0.735 H21 E7D 50 E7D H22 H22 H 0 1 N N N 12.793 -13.219 -29.774 -7.144 -0.527 2.418 H22 E7D 51 E7D H23 H23 H 0 1 N N N 10.856 -14.556 -26.089 -5.003 -2.538 4.109 H23 E7D 52 E7D H24 H24 H 0 1 N N N 12.574 -14.662 -25.575 -5.816 -0.961 3.970 H24 E7D 53 E7D H25 H25 H 0 1 N N N 11.675 -13.118 -25.392 -6.470 -2.378 3.113 H25 E7D 54 E7D H26 H26 H 0 1 N N N 17.338 -14.290 -23.444 4.438 -1.974 -0.441 H26 E7D 55 E7D H27 H27 H 0 1 N N N 18.981 -15.781 -21.409 4.841 0.652 1.059 H27 E7D 56 E7D H28 H28 H 0 1 N N N 15.079 -15.347 -17.449 1.834 3.941 1.061 H28 E7D 57 E7D H29 H29 H 0 1 N N N 14.324 -13.559 -16.577 2.436 4.012 3.372 H29 E7D 58 # 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 E7D C23 C24 DOUB Y N 1 E7D C23 C22 SING Y N 2 E7D C24 C25 SING Y N 3 E7D C22 C21 DOUB Y N 4 E7D C25 O26 SING N N 5 E7D C25 C28 DOUB Y N 6 E7D C21 C28 SING Y N 7 E7D C21 C20 SING Y N 8 E7D O26 C27 SING N N 9 E7D C28 O29 SING Y N 10 E7D C01 C02 SING N N 11 E7D C20 C19 DOUB Y N 12 E7D O29 C19 SING Y N 13 E7D C02 C03 SING N N 14 E7D C19 C17 SING N N 15 E7D C03 C04 SING N N 16 E7D C17 O18 DOUB N N 17 E7D C17 N16 SING N N 18 E7D C04 C05 SING N N 19 E7D N16 C15 SING N N 20 E7D C05 C06 SING N N 21 E7D C15 N14 SING N N 22 E7D O13 C12 DOUB N N 23 E7D N14 C12 SING N N 24 E7D C12 C06 SING N N 25 E7D C06 C07 SING N N 26 E7D C07 N08 SING N N 27 E7D N08 C10 SING N N 28 E7D N08 O09 SING N N 29 E7D C10 O11 SING N N 30 E7D C01 H1 SING N N 31 E7D C01 H2 SING N N 32 E7D C01 H3 SING N N 33 E7D C02 H4 SING N N 34 E7D C02 H5 SING N N 35 E7D C03 H6 SING N N 36 E7D C03 H7 SING N N 37 E7D C04 H8 SING N N 38 E7D C05 H9 SING N N 39 E7D C06 H10 SING N N 40 E7D C07 H11 SING N N 41 E7D C07 H12 SING N N 42 E7D O09 H13 SING N N 43 E7D C10 H14 SING N N 44 E7D N14 H15 SING N N 45 E7D C15 H16 SING N N 46 E7D C15 H17 SING N N 47 E7D N16 H18 SING N N 48 E7D C20 H19 SING N N 49 E7D C22 H20 SING N N 50 E7D C23 H21 SING N N 51 E7D C24 H22 SING N N 52 E7D C27 H23 SING N N 53 E7D C27 H24 SING N N 54 E7D C27 H25 SING N N 55 E7D C04 H26 SING N N 56 E7D C05 H27 SING N N 57 E7D C10 H28 SING N N 58 E7D O11 H29 SING N N 59 # 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 E7D SMILES ACDLabs 12.01 "CCCCCC(CN(CO)O)C(=O)NCNC(=O)c2cc1c(c(ccc1)OC)o2" E7D InChI InChI 1.03 "InChI=1S/C20H29N3O6/c1-3-4-5-7-15(11-23(27)13-24)19(25)21-12-22-20(26)17-10-14-8-6-9-16(28-2)18(14)29-17/h6,8-10,15,24,27H,3-5,7,11-13H2,1-2H3,(H,21,25)(H,22,26)/t15-/m1/s1" E7D InChIKey InChI 1.03 SHHWEKDWPKWOKJ-OAHLLOKOSA-N E7D SMILES_CANONICAL CACTVS 3.385 "CCCCC[C@H](CN(O)CO)C(=O)NCNC(=O)c1oc2c(OC)cccc2c1" E7D SMILES CACTVS 3.385 "CCCCC[CH](CN(O)CO)C(=O)NCNC(=O)c1oc2c(OC)cccc2c1" E7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC[C@H](CN(CO)O)C(=O)NCNC(=O)c1cc2cccc(c2o1)OC" E7D SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCC(CN(CO)O)C(=O)NCNC(=O)c1cc2cccc(c2o1)OC" # 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 E7D "SYSTEMATIC NAME" ACDLabs 12.01 "N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide" E7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[[(2~{R})-2-[[hydroxymethyl(oxidanyl)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E7D "Create component" 2017-12-06 RCSB E7D "Initial release" 2018-08-08 RCSB #