data_L6K # _chem_comp.id L6K _chem_comp.name "(2~{S})-3-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]-2-(methylamino)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-23 _chem_comp.pdbx_modified_date 2019-11-29 _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 304.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L6K _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 6S6Y _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 L6K C1 C1 C 0 1 N N N -6.869 -32.119 -54.187 7.338 -0.129 0.717 C1 L6K 1 L6K O1 O1 O 0 1 Y N N -4.464 -31.449 -54.680 5.708 1.197 -0.705 O1 L6K 2 L6K C2 C2 C 0 1 Y N N -5.432 -31.852 -53.814 5.993 0.166 0.106 C2 L6K 3 L6K O2 O2 O 0 1 N N N -2.822 -31.145 -50.290 1.645 0.240 0.444 O2 L6K 4 L6K C3 C3 C 0 1 Y N N -4.835 -31.977 -52.557 4.873 -0.559 0.280 C3 L6K 5 L6K C4 C4 C 0 1 Y N N -3.486 -31.631 -52.648 3.855 0.072 -0.470 C4 L6K 6 L6K C5 C5 C 0 1 Y N N -3.283 -31.314 -53.976 4.413 1.146 -1.058 C5 L6K 7 L6K C6 C6 C 0 1 Y N N -0.866 -31.720 -46.633 -2.379 -0.664 0.551 C6 L6K 8 L6K C16 C7 C 0 1 N N N 1.261 -28.924 -44.479 -4.674 2.398 -0.687 C16 L6K 9 L6K N2 N1 N 0 1 N N N 0.203 -29.534 -45.018 -4.506 1.352 0.331 N2 L6K 10 L6K C15 C8 C 0 1 N N S -0.487 -30.682 -44.430 -4.620 0.014 -0.266 C15 L6K 11 L6K C12 C9 C 0 1 N N N -0.199 -31.905 -45.290 -3.849 -0.993 0.589 C12 L6K 12 L6K C11 C10 C 0 1 Y N N -0.193 -32.046 -47.811 -1.840 0.197 1.489 C11 L6K 13 L6K C10 C11 C 0 1 Y N N -0.823 -31.864 -49.043 -0.493 0.501 1.456 C10 L6K 14 L6K C7 C12 C 0 1 Y N N -2.157 -31.206 -46.686 -1.571 -1.227 -0.420 C7 L6K 15 L6K C8 C13 C 0 1 Y N N -2.783 -31.042 -47.912 -0.223 -0.926 -0.457 C8 L6K 16 L6K C9 C14 C 0 1 Y N N -2.127 -31.353 -49.101 0.319 -0.058 0.480 C9 L6K 17 L6K C13 C15 C 0 1 N N N -2.391 -31.598 -51.584 2.420 -0.372 -0.588 C13 L6K 18 L6K N1 N2 N 0 1 N N N -7.172 -31.656 -55.545 8.105 -0.999 -0.184 N1 L6K 19 L6K C35 C16 C 0 1 N N N -0.139 -30.996 -42.995 -6.072 -0.386 -0.327 C35 L6K 20 L6K O36 O3 O 0 1 N N N 1.044 -31.334 -42.733 -6.861 0.079 0.461 O36 L6K 21 L6K O37 O4 O 0 1 N N N -1.045 -30.922 -42.120 -6.488 -1.260 -1.258 O37 L6K 22 L6K H1 H1 H 0 1 N N N -7.525 -31.594 -53.477 7.880 0.804 0.871 H1 L6K 23 L6K H2 H2 H 0 1 N N N -7.057 -33.201 -54.129 7.200 -0.631 1.675 H2 L6K 24 L6K H3 H3 H 0 1 N N N -5.339 -32.292 -51.655 4.772 -1.453 0.878 H3 L6K 25 L6K H4 H4 H 0 1 N N N -2.340 -31.006 -54.402 3.905 1.847 -1.703 H4 L6K 26 L6K H5 H5 H 0 1 N N N 1.577 -28.095 -45.129 -3.858 2.340 -1.406 H5 L6K 27 L6K H6 H6 H 0 1 N N N 0.992 -28.531 -43.488 -5.624 2.254 -1.202 H6 L6K 28 L6K H7 H7 H 0 1 N N N 2.086 -29.644 -44.376 -4.667 3.376 -0.207 H7 L6K 29 L6K H8 H8 H 0 1 N N N -0.494 -28.824 -45.116 -3.628 1.457 0.816 H8 L6K 30 L6K H10 H10 H 0 1 N N N -1.570 -30.493 -44.477 -4.205 0.029 -1.273 H10 L6K 31 L6K H11 H11 H 0 1 N N N -0.598 -32.805 -44.799 -4.007 -1.998 0.198 H11 L6K 32 L6K H12 H12 H 0 1 N N N 0.887 -32.013 -45.428 -4.206 -0.944 1.618 H12 L6K 33 L6K H13 H13 H 0 1 N N N 0.812 -32.438 -47.770 -2.473 0.632 2.249 H13 L6K 34 L6K H14 H14 H 0 1 N N N -0.304 -32.118 -49.955 -0.072 1.173 2.189 H14 L6K 35 L6K H15 H15 H 0 1 N N N -2.670 -30.935 -45.775 -1.994 -1.902 -1.149 H15 L6K 36 L6K H16 H16 H 0 1 N N N -3.795 -30.667 -47.946 0.408 -1.365 -1.216 H16 L6K 37 L6K H17 H17 H 0 1 N N N -1.990 -32.616 -51.474 2.366 -1.456 -0.489 H17 L6K 38 L6K H18 H18 H 0 1 N N N -1.594 -30.926 -51.934 2.027 -0.076 -1.561 H18 L6K 39 L6K H19 H19 H 0 1 N N N -8.130 -31.849 -55.757 8.192 -0.584 -1.100 H19 L6K 40 L6K H20 H20 H 0 1 N N N -7.009 -30.671 -55.605 9.012 -1.211 0.203 H20 L6K 41 L6K H22 H22 H 0 1 N N N -0.687 -31.156 -41.272 -7.429 -1.486 -1.258 H22 L6K 42 # # 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 L6K N1 C1 SING N N 1 L6K O1 C5 SING Y N 2 L6K O1 C2 SING Y N 3 L6K C1 C2 SING N N 4 L6K C5 C4 DOUB Y N 5 L6K C2 C3 DOUB Y N 6 L6K C4 C3 SING Y N 7 L6K C4 C13 SING N N 8 L6K C13 O2 SING N N 9 L6K O2 C9 SING N N 10 L6K C9 C10 DOUB Y N 11 L6K C9 C8 SING Y N 12 L6K C10 C11 SING Y N 13 L6K C8 C7 DOUB Y N 14 L6K C11 C6 DOUB Y N 15 L6K C7 C6 SING Y N 16 L6K C6 C12 SING N N 17 L6K C12 C15 SING N N 18 L6K N2 C16 SING N N 19 L6K N2 C15 SING N N 20 L6K C15 C35 SING N N 21 L6K C35 O36 DOUB N N 22 L6K C35 O37 SING N N 23 L6K C1 H1 SING N N 24 L6K C1 H2 SING N N 25 L6K C3 H3 SING N N 26 L6K C5 H4 SING N N 27 L6K C16 H5 SING N N 28 L6K C16 H6 SING N N 29 L6K C16 H7 SING N N 30 L6K N2 H8 SING N N 31 L6K C15 H10 SING N N 32 L6K C12 H11 SING N N 33 L6K C12 H12 SING N N 34 L6K C11 H13 SING N N 35 L6K C10 H14 SING N N 36 L6K C7 H15 SING N N 37 L6K C8 H16 SING N N 38 L6K C13 H17 SING N N 39 L6K C13 H18 SING N N 40 L6K N1 H19 SING N N 41 L6K N1 H20 SING N N 42 L6K O37 H22 SING N N 43 # # 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 L6K InChI InChI 1.03 "InChI=1S/C16H20N2O4/c1-18-15(16(19)20)7-11-2-4-13(5-3-11)21-9-12-6-14(8-17)22-10-12/h2-6,10,15,18H,7-9,17H2,1H3,(H,19,20)/t15-/m0/s1" L6K InChIKey InChI 1.03 QGZKJFPEUIZHQR-HNNXBMFYSA-N L6K SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](Cc1ccc(OCc2coc(CN)c2)cc1)C(O)=O" L6K SMILES CACTVS 3.385 "CN[CH](Cc1ccc(OCc2coc(CN)c2)cc1)C(O)=O" L6K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN[C@@H](Cc1ccc(cc1)OCc2cc(oc2)CN)C(=O)O" L6K SMILES "OpenEye OEToolkits" 2.0.7 "CNC(Cc1ccc(cc1)OCc2cc(oc2)CN)C(=O)O" # _pdbx_chem_comp_identifier.comp_id L6K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-3-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]-2-(methylamino)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 L6K "Create component" 2019-07-23 EBI L6K "Initial release" 2019-12-04 RCSB ##