data_E42 # _chem_comp.id E42 _chem_comp.name ;(R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-02 _chem_comp.pdbx_modified_date 2015-12-24 _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 257.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E42 _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 5CBS _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 E42 C1 C1 C 0 1 Y N N 59.983 0.643 40.458 0.138 0.046 0.477 C1 E42 1 E42 C2 C2 C 0 1 Y N N 60.848 1.209 41.414 1.286 0.805 0.585 C2 E42 2 E42 C3 C3 C 0 1 Y N N 61.043 0.541 42.639 1.226 2.179 0.437 C3 E42 3 E42 C4 C4 C 0 1 Y N N 60.396 -0.660 42.912 0.018 2.800 0.178 C4 E42 4 E42 C5 C5 C 0 1 Y N N 59.549 -1.213 41.947 -1.136 2.051 0.068 C5 E42 5 E42 C6 C6 C 0 1 Y N N 59.335 -0.575 40.713 -1.082 0.666 0.217 C6 E42 6 E42 C7 C7 C 0 1 Y N N 56.678 -2.360 37.855 -4.627 -1.664 -0.119 C7 E42 7 E42 C8 C8 C 0 1 Y N N 56.663 -0.979 38.052 -3.418 -2.280 0.139 C8 E42 8 E42 C9 C9 C 0 1 Y N N 57.531 -0.385 38.983 -2.265 -1.528 0.249 C9 E42 9 E42 C10 C10 C 0 1 Y N N 58.423 -1.178 39.722 -2.320 -0.144 0.099 C10 E42 10 E42 C11 C11 C 0 1 Y N N 58.415 -2.567 39.512 -3.539 0.477 -0.161 C11 E42 11 E42 C12 C12 C 0 1 Y N N 57.554 -3.146 38.587 -4.690 -0.285 -0.269 C12 E42 12 E42 O1 O1 O 0 1 N N N 57.599 -4.507 38.446 -5.882 0.317 -0.522 O1 E42 13 E42 C13 C13 C 0 1 N N N 61.532 2.524 41.103 2.606 0.135 0.867 C13 E42 14 E42 C14 C14 C 0 1 N N R 60.899 3.743 41.818 3.282 -0.235 -0.455 C14 E42 15 E42 N1 N1 N 0 1 N N N 59.463 3.911 41.388 3.617 0.989 -1.194 N1 E42 16 E42 C15 C15 C 0 1 N N N 60.986 3.545 43.361 4.542 -1.013 -0.174 C15 E42 17 E42 O2 O2 O 0 1 N N N 59.895 3.589 44.002 4.472 -2.321 0.119 O2 E42 18 E42 O3 O3 O 0 1 N N N 62.138 3.313 43.827 5.615 -0.459 -0.212 O3 E42 19 E42 H1 H1 H 0 1 N N N 59.817 1.151 39.520 0.186 -1.027 0.589 H1 E42 20 E42 H2 H2 H 0 1 N N N 61.705 0.968 43.378 2.127 2.769 0.523 H2 E42 21 E42 H3 H3 H 0 1 N N N 60.546 -1.159 43.858 -0.023 3.873 0.063 H3 E42 22 E42 H4 H4 H 0 1 N N N 59.050 -2.148 42.154 -2.079 2.537 -0.133 H4 E42 23 E42 H5 H5 H 0 1 N N N 56.011 -2.814 37.137 -5.526 -2.257 -0.209 H5 E42 24 E42 H6 H6 H 0 1 N N N 55.980 -0.363 37.486 -3.374 -3.353 0.255 H6 E42 25 E42 H7 H7 H 0 1 N N N 57.512 0.685 39.131 -1.321 -2.013 0.450 H7 E42 26 E42 H8 H8 H 0 1 N N N 59.088 -3.194 40.078 -3.587 1.549 -0.277 H8 E42 27 E42 H9 H9 H 0 1 N N N 58.259 -4.865 39.029 -6.367 0.579 0.272 H9 E42 28 E42 H10 H10 H 0 1 N N N 62.585 2.449 41.413 3.248 0.818 1.424 H10 E42 29 E42 H11 H11 H 0 1 N N N 61.480 2.693 40.017 2.438 -0.767 1.454 H11 E42 30 E42 H12 H12 H 0 1 N N N 61.467 4.645 41.547 2.604 -0.845 -1.051 H12 E42 31 E42 H13 H13 H 0 1 N N N 59.065 4.700 41.855 4.245 1.572 -0.661 H13 E42 32 E42 H14 H14 H 0 1 N N N 59.426 4.056 40.399 4.006 0.771 -2.099 H14 E42 33 E42 H16 H16 H 0 1 N N N 60.060 3.417 44.922 5.307 -2.778 0.291 H16 E42 34 # 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 E42 C7 C8 DOUB Y N 1 E42 C7 C12 SING Y N 2 E42 C8 C9 SING Y N 3 E42 O1 C12 SING N N 4 E42 C12 C11 DOUB Y N 5 E42 C9 C10 DOUB Y N 6 E42 C11 C10 SING Y N 7 E42 C10 C6 SING N N 8 E42 C1 C6 DOUB Y N 9 E42 C1 C2 SING Y N 10 E42 C6 C5 SING Y N 11 E42 C13 C2 SING N N 12 E42 C13 C14 SING N N 13 E42 N1 C14 SING N N 14 E42 C2 C3 DOUB Y N 15 E42 C14 C15 SING N N 16 E42 C5 C4 DOUB Y N 17 E42 C3 C4 SING Y N 18 E42 C15 O3 DOUB N N 19 E42 C15 O2 SING N N 20 E42 C1 H1 SING N N 21 E42 C3 H2 SING N N 22 E42 C4 H3 SING N N 23 E42 C5 H4 SING N N 24 E42 C7 H5 SING N N 25 E42 C8 H6 SING N N 26 E42 C9 H7 SING N N 27 E42 C11 H8 SING N N 28 E42 O1 H9 SING N N 29 E42 C13 H10 SING N N 30 E42 C13 H11 SING N N 31 E42 C14 H12 SING N N 32 E42 N1 H13 SING N N 33 E42 N1 H14 SING N N 34 E42 O2 H16 SING N N 35 # 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 E42 SMILES ACDLabs 12.01 "c1c(cccc1CC(C(=O)O)N)c2cccc(c2)O" E42 InChI InChI 1.03 "InChI=1S/C15H15NO3/c16-14(15(18)19)8-10-3-1-4-11(7-10)12-5-2-6-13(17)9-12/h1-7,9,14,17H,8,16H2,(H,18,19)/t14-/m1/s1" E42 InChIKey InChI 1.03 KLQKIRKWYATAMF-CQSZACIVSA-N E42 SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1cccc(c1)c2cccc(O)c2)C(O)=O" E42 SMILES CACTVS 3.385 "N[CH](Cc1cccc(c1)c2cccc(O)c2)C(O)=O" E42 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2cccc(c2)O)C[C@H](C(=O)O)N" E42 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2cccc(c2)O)CC(C(=O)O)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 E42 "SYSTEMATIC NAME" ACDLabs 12.01 ;(2R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid (non-preferred name) ; E42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-azanyl-3-[3-(3-hydroxyphenyl)phenyl]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E42 "Create component" 2015-07-02 EBI E42 "Initial release" 2015-12-29 RCSB #