data_KSD # _chem_comp.id KSD _chem_comp.name "N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-11 _chem_comp.pdbx_modified_date 2019-02-15 _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 435.512 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KSD _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 6NM8 _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 KSD C4 C1 C 0 1 Y N N 8.305 35.585 25.499 -4.398 -2.743 -0.550 C4 KSD 1 KSD C14 C2 C 0 1 N N N 5.995 36.427 22.601 -1.645 -0.272 0.218 C14 KSD 2 KSD C5 C3 C 0 1 Y N N 7.171 35.658 24.696 -3.148 -2.205 -0.302 C5 KSD 3 KSD C6 C4 C 0 1 Y N N 7.247 36.343 23.489 -3.010 -0.851 -0.052 C6 KSD 4 KSD C11 C5 C 0 1 Y N N 12.240 39.431 22.954 -7.737 2.240 -1.142 C11 KSD 5 KSD C7 C6 C 0 1 Y N N 10.892 37.520 23.469 -6.576 0.312 -0.306 C7 KSD 6 KSD C8 C7 C 0 1 Y N N 11.960 36.695 23.141 -7.655 0.028 0.528 C8 KSD 7 KSD C9 C8 C 0 1 Y N N 13.165 37.239 22.724 -8.769 0.843 0.513 C9 KSD 8 KSD C10 C9 C 0 1 Y N N 13.313 38.608 22.638 -8.808 1.949 -0.317 C10 KSD 9 KSD C12 C10 C 0 1 Y N N 11.028 38.899 23.382 -6.623 1.425 -1.144 C12 KSD 10 KSD C13 C11 C 0 1 N N N 8.437 37.669 21.732 -3.967 1.444 0.225 C13 KSD 11 KSD N1 N1 N 0 1 N N N -0.511 39.240 21.632 5.332 0.526 -0.190 N1 KSD 12 KSD C3 C12 C 0 1 Y N N 9.496 36.184 25.094 -5.514 -1.930 -0.554 C3 KSD 13 KSD C1 C13 C 0 1 Y N N 8.431 36.947 23.078 -4.119 -0.031 -0.048 C1 KSD 14 KSD C15 C14 C 0 1 Y N N 3.618 36.544 23.047 0.626 -0.956 0.383 C15 KSD 15 KSD C16 C15 C 0 1 Y N N 2.648 36.743 24.022 1.626 -1.916 0.343 C16 KSD 16 KSD C17 C16 C 0 1 Y N N 1.370 37.156 23.661 2.945 -1.553 0.570 C17 KSD 17 KSD C18 C17 C 0 1 Y N N 1.057 37.359 22.324 3.264 -0.230 0.837 C18 KSD 18 KSD C19 C18 C 0 1 Y N N 2.017 37.139 21.347 2.264 0.730 0.877 C19 KSD 19 KSD C2 C19 C 0 1 Y N N 9.568 36.874 23.895 -5.380 -0.566 -0.303 C2 KSD 20 KSD C20 C20 C 0 1 Y N N 3.302 36.736 21.705 0.945 0.367 0.646 C20 KSD 21 KSD C21 C21 C 0 1 N N N 2.099 36.455 19.044 1.497 2.964 1.151 C21 KSD 22 KSD C22 C22 C 0 1 N N N 0.861 37.672 25.925 3.525 -3.836 0.250 C22 KSD 23 KSD C23 C23 C 0 1 N N N -0.372 37.803 21.906 4.697 0.165 1.084 C23 KSD 24 KSD C24 C24 C 0 1 N N R -1.624 39.739 22.441 6.734 0.917 0.012 C24 KSD 25 KSD C25 C25 C 0 1 N N N -1.145 39.939 23.885 7.508 0.688 -1.260 C25 KSD 26 KSD C26 C26 C 0 1 N N N -2.205 41.040 21.897 6.800 2.398 0.390 C26 KSD 27 KSD O1 O1 O 0 1 N N N 4.916 36.123 23.460 -0.667 -1.312 0.161 O1 KSD 28 KSD O2 O2 O 0 1 N N N 1.656 37.368 20.002 2.577 2.027 1.135 O2 KSD 29 KSD O3 O3 O 0 1 N N N 0.386 37.379 24.644 3.925 -2.493 0.530 O3 KSD 30 KSD O4 O4 O 0 1 N N N 0.099 40.092 24.169 6.950 0.244 -2.235 O4 KSD 31 KSD O5 O5 O 0 1 N N N -2.027 39.936 24.795 8.818 0.976 -1.310 O5 KSD 32 KSD H1 H1 H 0 1 N N N 8.262 35.061 26.442 -4.501 -3.800 -0.745 H1 KSD 33 KSD H2 H2 H 0 1 N N N 6.053 35.697 21.780 -1.416 0.484 -0.533 H2 KSD 34 KSD H3 H3 H 0 1 N N N 5.884 37.439 22.184 -1.633 0.183 1.208 H3 KSD 35 KSD H4 H4 H 0 1 N N N 6.248 35.191 25.005 -2.278 -2.843 -0.305 H4 KSD 36 KSD H5 H5 H 0 1 N N N 12.348 40.502 22.866 -7.775 3.102 -1.791 H5 KSD 37 KSD H6 H6 H 0 1 N N N 11.851 35.623 23.211 -7.624 -0.833 1.178 H6 KSD 38 KSD H7 H7 H 0 1 N N N 13.989 36.590 22.466 -9.606 0.624 1.159 H7 KSD 39 KSD H8 H8 H 0 1 N N N 14.255 39.036 22.328 -9.679 2.589 -0.319 H8 KSD 40 KSD H9 H9 H 0 1 N N N 10.206 39.549 23.643 -5.789 1.650 -1.792 H9 KSD 41 KSD H10 H10 H 0 1 N N N 8.155 38.722 21.879 -3.857 1.978 -0.719 H10 KSD 42 KSD H11 H11 H 0 1 N N N 9.444 37.617 21.293 -4.849 1.809 0.749 H11 KSD 43 KSD H12 H12 H 0 1 N N N 7.716 37.188 21.055 -3.083 1.610 0.841 H12 KSD 44 KSD H13 H13 H 0 1 N N N 0.332 39.718 21.880 5.260 -0.228 -0.857 H13 KSD 45 KSD H15 H15 H 0 1 N N N 10.372 36.110 25.721 -6.489 -2.351 -0.753 H15 KSD 46 KSD H16 H16 H 0 1 N N N 2.887 36.577 25.062 1.378 -2.946 0.134 H16 KSD 47 KSD H17 H17 H 0 1 N N N 4.050 36.573 20.944 0.166 1.115 0.677 H17 KSD 48 KSD H18 H18 H 0 1 N N N 1.742 36.763 18.050 1.884 3.959 1.368 H18 KSD 49 KSD H19 H19 H 0 1 N N N 3.199 36.427 19.046 1.006 2.968 0.178 H19 KSD 50 KSD H20 H20 H 0 1 N N N 1.706 35.455 19.281 0.780 2.677 1.920 H20 KSD 51 KSD H21 H21 H 0 1 N N N 0.011 37.826 26.606 2.825 -4.174 1.014 H21 KSD 52 KSD H22 H22 H 0 1 N N N 1.475 36.835 26.289 3.043 -3.875 -0.727 H22 KSD 53 KSD H23 H23 H 0 1 N N N 1.472 38.586 25.889 4.402 -4.484 0.248 H23 KSD 54 KSD H24 H24 H 0 1 N N N -1.064 37.540 22.719 5.232 -0.672 1.532 H24 KSD 55 KSD H25 H25 H 0 1 N N N -0.650 37.252 20.996 4.727 1.019 1.760 H25 KSD 56 KSD H26 H26 H 0 1 N N N -2.424 38.984 22.450 7.166 0.318 0.814 H26 KSD 57 KSD H27 H27 H 0 1 N N N -3.035 41.369 22.540 6.240 2.564 1.310 H27 KSD 58 KSD H28 H28 H 0 1 N N N -1.423 41.813 21.884 7.840 2.688 0.540 H28 KSD 59 KSD H29 H29 H 0 1 N N N -2.576 40.876 20.875 6.368 2.997 -0.412 H29 KSD 60 KSD H30 H30 H 0 1 N N N -1.611 40.058 25.640 9.272 0.812 -2.147 H30 KSD 61 # 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 KSD C21 O2 SING N N 1 KSD O2 C19 SING N N 2 KSD C19 C20 DOUB Y N 3 KSD C19 C18 SING Y N 4 KSD N1 C23 SING N N 5 KSD N1 C24 SING N N 6 KSD C20 C15 SING Y N 7 KSD C13 C1 SING N N 8 KSD C26 C24 SING N N 9 KSD C23 C18 SING N N 10 KSD C18 C17 DOUB Y N 11 KSD C24 C25 SING N N 12 KSD C14 O1 SING N N 13 KSD C14 C6 SING N N 14 KSD C10 C9 DOUB Y N 15 KSD C10 C11 SING Y N 16 KSD C9 C8 SING Y N 17 KSD C11 C12 DOUB Y N 18 KSD C15 O1 SING N N 19 KSD C15 C16 DOUB Y N 20 KSD C1 C6 DOUB Y N 21 KSD C1 C2 SING Y N 22 KSD C8 C7 DOUB Y N 23 KSD C12 C7 SING Y N 24 KSD C7 C2 SING N N 25 KSD C6 C5 SING Y N 26 KSD C17 C16 SING Y N 27 KSD C17 O3 SING N N 28 KSD C25 O4 DOUB N N 29 KSD C25 O5 SING N N 30 KSD C2 C3 DOUB Y N 31 KSD O3 C22 SING N N 32 KSD C5 C4 DOUB Y N 33 KSD C3 C4 SING Y N 34 KSD C4 H1 SING N N 35 KSD C14 H2 SING N N 36 KSD C14 H3 SING N N 37 KSD C5 H4 SING N N 38 KSD C11 H5 SING N N 39 KSD C8 H6 SING N N 40 KSD C9 H7 SING N N 41 KSD C10 H8 SING N N 42 KSD C12 H9 SING N N 43 KSD C13 H10 SING N N 44 KSD C13 H11 SING N N 45 KSD C13 H12 SING N N 46 KSD N1 H13 SING N N 47 KSD C3 H15 SING N N 48 KSD C16 H16 SING N N 49 KSD C20 H17 SING N N 50 KSD C21 H18 SING N N 51 KSD C21 H19 SING N N 52 KSD C21 H20 SING N N 53 KSD C22 H21 SING N N 54 KSD C22 H22 SING N N 55 KSD C22 H23 SING N N 56 KSD C23 H24 SING N N 57 KSD C23 H25 SING N N 58 KSD C24 H26 SING N N 59 KSD C26 H27 SING N N 60 KSD C26 H28 SING N N 61 KSD C26 H29 SING N N 62 KSD O5 H30 SING N N 63 # 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 KSD SMILES ACDLabs 12.01 "c3cc(COc1cc(OC)c(c(c1)OC)CNC(C(=O)O)C)c(C)c(c2ccccc2)c3" KSD InChI InChI 1.03 "InChI=1S/C26H29NO5/c1-17-20(11-8-12-22(17)19-9-6-5-7-10-19)16-32-21-13-24(30-3)23(25(14-21)31-4)15-27-18(2)26(28)29/h5-14,18,27H,15-16H2,1-4H3,(H,28,29)/t18-/m1/s1" KSD InChIKey InChI 1.03 JAVOOZFIZRTIMB-GOSISDBHSA-N KSD SMILES_CANONICAL CACTVS 3.385 "COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CN[C@H](C)C(O)=O" KSD SMILES CACTVS 3.385 "COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CN[CH](C)C(O)=O" KSD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)OC)CN[C@H](C)C(=O)O)OC" KSD SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)OC)CNC(C)C(=O)O)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 KSD "SYSTEMATIC NAME" ACDLabs 12.01 "N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine" KSD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]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 KSD "Create component" 2019-01-11 RCSB KSD "Initial release" 2019-02-20 RCSB #