data_7YP # _chem_comp.id 7YP _chem_comp.name ;(2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanami de ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 373.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7YP _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 5PAK _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 7YP C5 C1 C 0 1 N N N 9.836 33.685 29.863 5.624 -0.262 -1.574 C5 7YP 1 7YP C6 C2 C 0 1 N N S 4.141 36.370 24.117 -2.790 -1.880 -0.304 C6 7YP 2 7YP C7 C3 C 0 1 N N N 5.705 38.551 29.114 0.883 3.077 1.346 C7 7YP 3 7YP C10 C4 C 0 1 N N N 7.792 36.557 25.258 0.767 -1.887 1.110 C10 7YP 4 7YP C15 C5 C 0 1 Y N N 9.336 34.384 28.613 4.354 -0.682 -0.880 C15 7YP 5 7YP C17 C6 C 0 1 Y N N 3.204 36.294 26.451 -2.511 0.099 -1.809 C17 7YP 6 7YP C20 C7 C 0 1 Y N N 0.844 36.542 26.817 -3.337 2.264 -1.192 C20 7YP 7 7YP C21 C8 C 0 1 Y N N 9.792 34.059 27.347 4.033 -2.023 -0.779 C21 7YP 8 7YP C22 C9 C 0 1 Y N N 0.641 36.692 25.457 -3.803 1.743 0.006 C22 7YP 9 7YP C26 C10 C 0 1 N N N 3.289 34.343 23.102 -4.209 -3.776 0.065 C26 7YP 10 7YP C1 C11 C 0 1 N N N 5.430 36.937 24.648 -1.615 -2.046 0.625 C1 7YP 11 7YP C2 C12 C 0 1 Y N N 7.919 36.083 27.667 2.346 -0.115 0.301 C2 7YP 12 7YP C3 C13 C 0 1 Y N N 8.353 35.756 26.405 2.029 -1.462 0.405 C3 7YP 13 7YP N4 N1 N 0 1 N N N 6.480 36.101 24.797 -0.375 -1.726 0.207 N4 7YP 14 7YP O8 O1 O 0 1 N N N 7.001 37.071 27.787 1.519 0.822 0.834 O8 7YP 15 7YP C9 C14 C 0 1 Y N N 2.996 36.447 25.092 -2.981 -0.419 -0.616 C9 7YP 16 7YP C11 C15 C 0 1 Y N N 8.405 35.398 28.767 3.515 0.273 -0.338 C11 7YP 17 7YP O12 O2 O 0 1 N N N 5.521 38.127 24.907 -1.786 -2.468 1.750 O12 7YP 18 7YP O13 O3 O 0 1 N N N 5.285 39.004 30.168 -0.095 2.588 1.870 O13 7YP 19 7YP C14 C16 C 0 1 Y N N 9.295 34.748 26.240 2.871 -2.412 -0.138 C14 7YP 20 7YP C16 C17 C 0 1 Y N N 1.717 36.636 24.592 -3.626 0.402 0.290 C16 7YP 21 7YP C18 C18 C 0 1 N N N 6.646 37.383 29.135 1.915 2.189 0.700 C18 7YP 22 7YP N19 N2 N 0 1 N N N 5.342 39.084 27.929 1.047 4.414 1.342 N19 7YP 23 7YP C23 C19 C 0 1 Y N N 2.122 36.347 27.312 -2.686 1.439 -2.098 C23 7YP 24 7YP O24 O4 O 0 1 N N N 4.368 34.990 23.786 -3.969 -2.391 0.322 O24 7YP 25 7YP O25 O5 O 0 1 N N N -0.217 36.589 27.676 -3.510 3.582 -1.475 O25 7YP 26 7YP N27 N3 N 0 1 N N N 10.248 32.286 29.663 6.720 -0.205 -0.598 N27 7YP 27 7YP H1 H1 H 0 1 N N N 10.702 34.246 30.246 5.867 -0.984 -2.353 H1 7YP 28 7YP H2 H2 H 0 1 N N N 9.029 33.701 30.610 5.484 0.722 -2.022 H2 7YP 29 7YP H3 H3 H 0 1 N N N 3.864 36.924 23.208 -2.603 -2.428 -1.227 H3 7YP 30 7YP H4 H4 H 0 1 N N N 8.496 36.493 24.415 0.851 -2.932 1.407 H4 7YP 31 7YP H5 H5 H 0 1 N N N 7.700 37.605 25.580 0.620 -1.269 1.996 H5 7YP 32 7YP H6 H6 H 0 1 N N N 4.200 36.135 26.836 -2.004 -0.543 -2.513 H6 7YP 33 7YP H7 H7 H 0 1 N N N 10.527 33.278 27.217 4.690 -2.768 -1.203 H7 7YP 34 7YP H8 H8 H 0 1 N N N -0.355 36.852 25.072 -4.310 2.383 0.713 H8 7YP 35 7YP H9 H9 H 0 1 N N N 3.560 33.297 22.895 -5.121 -4.088 0.575 H9 7YP 36 7YP H10 H10 H 0 1 N N N 2.387 34.371 23.731 -4.322 -3.933 -1.008 H10 7YP 37 7YP H11 H11 H 0 1 N N N 3.091 34.865 22.154 -3.369 -4.365 0.432 H11 7YP 38 7YP H12 H12 H 0 1 N N N 6.356 35.132 24.584 -0.238 -1.388 -0.692 H12 7YP 39 7YP H13 H13 H 0 1 N N N 8.055 35.657 29.755 3.768 1.320 -0.413 H13 7YP 40 7YP H14 H14 H 0 1 N N N 9.644 34.496 25.250 2.625 -3.461 -0.057 H14 7YP 41 7YP H15 H15 H 0 1 N N N 1.562 36.739 23.528 -3.992 -0.004 1.221 H15 7YP 42 7YP H16 H16 H 0 1 N N N 6.153 36.516 29.600 2.000 2.440 -0.358 H16 7YP 43 7YP H17 H17 H 0 1 N N N 7.549 37.643 29.707 2.879 2.338 1.187 H17 7YP 44 7YP H18 H18 H 0 1 N N N 4.718 39.865 27.902 1.829 4.806 0.922 H18 7YP 45 7YP H19 H19 H 0 1 N N N 5.697 38.698 27.077 0.383 4.986 1.758 H19 7YP 46 7YP H20 H20 H 0 1 N N N 2.275 36.236 28.375 -2.315 1.844 -3.028 H20 7YP 47 7YP H21 H21 H 0 1 N N N 0.091 36.470 28.567 -4.332 3.779 -1.944 H21 7YP 48 7YP H22 H22 H 0 1 N N N 10.562 31.903 30.532 7.583 0.074 -1.040 H22 7YP 49 7YP H23 H23 H 0 1 N N N 9.471 31.755 29.326 6.490 0.409 0.168 H23 7YP 50 # # 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 7YP C26 O24 SING N N 1 7YP O24 C6 SING N N 2 7YP C6 C1 SING N N 3 7YP C6 C9 SING N N 4 7YP C16 C9 DOUB Y N 5 7YP C16 C22 SING Y N 6 7YP C1 N4 SING N N 7 7YP C1 O12 DOUB N N 8 7YP N4 C10 SING N N 9 7YP C9 C17 SING Y N 10 7YP C10 C3 SING N N 11 7YP C22 C20 DOUB Y N 12 7YP C14 C3 DOUB Y N 13 7YP C14 C21 SING Y N 14 7YP C3 C2 SING Y N 15 7YP C17 C23 DOUB Y N 16 7YP C20 C23 SING Y N 17 7YP C20 O25 SING N N 18 7YP C21 C15 DOUB Y N 19 7YP C2 O8 SING N N 20 7YP C2 C11 DOUB Y N 21 7YP O8 C18 SING N N 22 7YP N19 C7 SING N N 23 7YP C15 C11 SING Y N 24 7YP C15 C5 SING N N 25 7YP C7 C18 SING N N 26 7YP C7 O13 DOUB N N 27 7YP N27 C5 SING N N 28 7YP C5 H1 SING N N 29 7YP C5 H2 SING N N 30 7YP C6 H3 SING N N 31 7YP C10 H4 SING N N 32 7YP C10 H5 SING N N 33 7YP C17 H6 SING N N 34 7YP C21 H7 SING N N 35 7YP C22 H8 SING N N 36 7YP C26 H9 SING N N 37 7YP C26 H10 SING N N 38 7YP C26 H11 SING N N 39 7YP N4 H12 SING N N 40 7YP C11 H13 SING N N 41 7YP C14 H14 SING N N 42 7YP C16 H15 SING N N 43 7YP C18 H16 SING N N 44 7YP C18 H17 SING N N 45 7YP N19 H18 SING N N 46 7YP N19 H19 SING N N 47 7YP C23 H20 SING N N 48 7YP O25 H21 SING N N 49 7YP N27 H22 SING N N 50 7YP N27 H23 SING N N 51 # # 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 7YP InChI InChI 1.03 "InChI=1S/C19H23N3O5/c1-26-18(13-4-6-15(23)7-5-13)19(25)22-10-14-3-2-12(9-20)8-16(14)27-11-17(21)24/h2-8,18,23H,9-11,20H2,1H3,(H2,21,24)(H,22,25)/t18-/m0/s1" 7YP InChIKey InChI 1.03 ZCVNZLWWFYCDGA-SFHVURJKSA-N 7YP SMILES_CANONICAL CACTVS 3.385 "CO[C@H](C(=O)NCc1ccc(CN)cc1OCC(N)=O)c2ccc(O)cc2" 7YP SMILES CACTVS 3.385 "CO[CH](C(=O)NCc1ccc(CN)cc1OCC(N)=O)c2ccc(O)cc2" 7YP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CO[C@@H](c1ccc(cc1)O)C(=O)NCc2ccc(cc2OCC(=O)N)CN" 7YP SMILES "OpenEye OEToolkits" 2.0.6 "COC(c1ccc(cc1)O)C(=O)NCc2ccc(cc2OCC(=O)N)CN" # _pdbx_chem_comp_identifier.comp_id 7YP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7YP "Create component" 2016-12-13 RCSB 7YP "Initial release" 2017-06-21 RCSB 7YP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7YP _pdbx_chem_comp_synonyms.name "N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##