data_NKS # _chem_comp.id NKS _chem_comp.name "N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C28 H25 Cl N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-28 _chem_comp.pdbx_modified_date 2011-06-04 _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 520.961 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NKS _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 3KDU _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 NKS C1 C1 C 0 1 N N N -5.941 49.011 9.597 10.738 -1.913 0.401 C1 NKS 1 NKS C2 C2 C 0 1 Y N N -5.061 49.978 8.834 9.387 -1.252 0.477 C2 NKS 2 NKS C3 C3 C 0 1 Y N N -5.217 51.345 9.031 9.147 -0.087 -0.229 C3 NKS 3 NKS C4 C4 C 0 1 Y N N -4.413 52.242 8.337 7.909 0.521 -0.160 C4 NKS 4 NKS C5 C5 C 0 1 Y N N -3.432 51.799 7.446 6.905 -0.037 0.618 C5 NKS 5 NKS C6 C6 C 0 1 Y N N -3.288 50.420 7.254 7.148 -1.206 1.325 C6 NKS 6 NKS C7 C7 C 0 1 Y N N -4.094 49.507 7.941 8.386 -1.813 1.249 C7 NKS 7 NKS O8 O8 O 0 1 N N N -2.661 52.669 6.767 5.686 0.560 0.687 O8 NKS 8 NKS C9 C9 C 0 1 N Y N -1.877 53.574 7.345 4.920 0.517 -0.420 C9 NKS 9 NKS O10 O10 O 0 1 N N N -2.094 53.896 8.506 5.281 -0.130 -1.383 O10 NKS 10 NKS N11 N11 N 0 1 N N N -0.841 54.132 6.697 3.753 1.191 -0.459 N11 NKS 11 NKS C12 C12 C 0 1 N N N -0.485 53.743 5.324 2.920 1.144 -1.663 C12 NKS 12 NKS C13 C13 C 0 1 Y Y N 0.743 52.876 5.361 1.959 -0.013 -1.564 C13 NKS 13 NKS C14 C14 C 0 1 Y N N 1.973 53.369 4.927 2.324 -1.257 -2.042 C14 NKS 14 NKS C15 C15 C 0 1 Y N N 3.087 52.539 4.993 1.444 -2.320 -1.952 C15 NKS 15 NKS C16 C16 C 0 1 Y N N 2.982 51.237 5.486 0.198 -2.141 -1.385 C16 NKS 16 NKS C17 C17 C 0 1 Y N N 1.755 50.749 5.916 -0.172 -0.892 -0.905 C17 NKS 17 NKS C18 C18 C 0 1 Y N N 0.633 51.570 5.850 0.715 0.171 -0.990 C18 NKS 18 NKS O19 O19 O 0 1 N N N 1.618 49.513 6.386 -1.398 -0.713 -0.347 O19 NKS 19 NKS C20 C20 C 0 1 N N N 2.602 48.911 7.262 -2.256 -1.854 -0.287 C20 NKS 20 NKS C21 C21 C 0 1 Y N N 1.980 47.935 8.232 -3.562 -1.467 0.359 C21 NKS 21 NKS C22 C22 C 0 1 Y N N 0.792 47.192 8.144 -3.839 -1.513 1.674 C22 NKS 22 NKS O23 O23 O 0 1 Y N N 0.693 46.507 9.235 -5.108 -1.085 1.831 O23 NKS 23 NKS C24 C24 C 0 1 Y N N 1.701 46.758 10.018 -5.590 -0.783 0.613 C24 NKS 24 NKS N25 N25 N 0 1 Y N N 2.531 47.632 9.425 -4.652 -1.009 -0.276 N25 NKS 25 NKS C26 C26 C 0 1 Y N N 1.923 46.124 11.341 -6.948 -0.275 0.324 C26 NKS 26 NKS C27 C27 C 0 1 Y N N 3.167 46.210 11.966 -7.330 -0.004 -0.990 C27 NKS 27 NKS C28 C28 C 0 1 Y N N 3.360 45.580 13.197 -8.599 0.469 -1.254 C28 NKS 28 NKS C29 C29 C 0 1 Y N N 2.305 44.877 13.780 -9.493 0.675 -0.217 C29 NKS 29 NKS C30 C30 C 0 1 Y N N 1.066 44.792 13.150 -9.120 0.409 1.090 C30 NKS 30 NKS C31 C31 C 0 1 Y N N 0.872 45.416 11.920 -7.856 -0.070 1.365 C31 NKS 31 NKS CL32 CL32 CL 0 0 N N N 2.520 44.089 15.320 -11.088 1.271 -0.556 CL32 NKS 32 NKS C33 C33 C 0 1 N N N -0.235 47.151 7.034 -2.906 -1.961 2.769 C33 NKS 33 NKS C34 C34 C 0 1 N N N -0.012 55.108 7.424 3.318 1.970 0.703 C34 NKS 34 NKS C35 C35 C 0 1 N N N -0.221 56.535 6.981 3.845 3.377 0.590 C35 NKS 35 NKS O36 O36 O 0 1 N N N 0.623 57.389 7.228 3.570 4.276 1.548 O36 NKS 36 NKS O37 O37 O 0 1 N N N -1.316 56.891 6.323 4.515 3.697 -0.364 O37 NKS 37 NKS H1 H1 H 0 1 N N N -5.457 48.747 10.549 11.381 -1.519 1.188 H1 NKS 38 NKS H1A H1A H 0 1 N N N -6.914 49.482 9.798 10.624 -2.989 0.530 H1A NKS 39 NKS H1B H1B H 0 1 N N N -6.091 48.101 8.998 11.188 -1.709 -0.571 H1B NKS 40 NKS H3 H3 H 0 1 N N N -5.962 51.710 9.722 9.929 0.347 -0.834 H3 NKS 41 NKS H4 H4 H 0 1 N N N -4.549 53.302 8.490 7.722 1.431 -0.711 H4 NKS 42 NKS H6 H6 H 0 1 N N N -2.542 50.055 6.564 6.368 -1.642 1.931 H6 NKS 43 NKS H7 H7 H 0 1 N N N -3.970 48.446 7.783 8.575 -2.723 1.799 H7 NKS 44 NKS H12 H12 H 0 1 N N N -1.317 53.184 4.871 2.361 2.075 -1.754 H12 NKS 45 NKS H12A H12A H 0 0 N N N -0.283 54.644 4.726 3.555 1.014 -2.539 H12A NKS 46 NKS H14 H14 H 0 1 N N N 2.059 54.376 4.547 3.298 -1.400 -2.486 H14 NKS 47 NKS H15 H15 H 0 1 N N N 4.046 52.906 4.658 1.732 -3.292 -2.326 H15 NKS 48 NKS H16 H16 H 0 1 N N N 3.858 50.607 5.533 -0.490 -2.971 -1.316 H16 NKS 49 NKS H18 H18 H 0 1 N N N -0.326 51.197 6.178 0.432 1.142 -0.613 H18 NKS 50 NKS H20 H20 H 0 1 N N N 3.337 48.373 6.646 -2.445 -2.220 -1.296 H20 NKS 51 NKS H20A H20A H 0 0 N N N 3.095 49.709 7.836 -1.779 -2.638 0.301 H20A NKS 52 NKS H27 H27 H 0 1 N N N 3.973 46.759 11.502 -6.634 -0.164 -1.800 H27 NKS 53 NKS H28 H28 H 0 1 N N N 4.317 45.636 13.694 -8.895 0.679 -2.271 H28 NKS 54 NKS H30 H30 H 0 1 N N N 0.259 44.244 13.613 -9.821 0.572 1.895 H30 NKS 55 NKS H31 H31 H 0 1 N N N -0.083 45.352 11.420 -7.567 -0.282 2.384 H31 NKS 56 NKS H33 H33 H 0 1 N N N -1.047 46.462 7.310 -2.342 -1.105 3.139 H33 NKS 57 NKS H33A H33A H 0 0 N N N -0.646 48.159 6.878 -3.484 -2.395 3.585 H33A NKS 58 NKS H33B H33B H 0 0 N N N 0.242 46.802 6.106 -2.216 -2.708 2.376 H33B NKS 59 NKS H34 H34 H 0 1 N N N -0.266 55.042 8.492 2.229 1.991 0.739 H34 NKS 60 NKS H34A H34A H 0 0 N N N 1.044 54.850 7.256 3.703 1.510 1.614 H34A NKS 61 NKS HO36 HO36 H 0 0 N Y N 0.336 58.227 6.884 3.929 5.166 1.431 HO36 NKS 62 # 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 NKS C2 C1 SING N N 1 NKS C1 H1 SING N N 2 NKS C1 H1A SING N N 3 NKS C1 H1B SING N N 4 NKS C7 C2 DOUB Y N 5 NKS C2 C3 SING Y N 6 NKS C4 C3 DOUB Y N 7 NKS C3 H3 SING N N 8 NKS C5 C4 SING Y N 9 NKS C4 H4 SING N N 10 NKS O8 C5 SING N N 11 NKS C6 C5 DOUB Y N 12 NKS C6 C7 SING Y N 13 NKS C6 H6 SING N N 14 NKS C7 H7 SING N N 15 NKS O8 C9 SING N N 16 NKS N11 C9 SING N N 17 NKS C9 O10 DOUB N N 18 NKS C12 N11 SING N N 19 NKS N11 C34 SING N N 20 NKS C12 C13 SING N N 21 NKS C12 H12 SING N N 22 NKS C12 H12A SING N N 23 NKS C14 C13 DOUB Y N 24 NKS C13 C18 SING Y N 25 NKS C14 C15 SING Y N 26 NKS C14 H14 SING N N 27 NKS C15 C16 DOUB Y N 28 NKS C15 H15 SING N N 29 NKS C16 C17 SING Y N 30 NKS C16 H16 SING N N 31 NKS C18 C17 DOUB Y N 32 NKS C17 O19 SING N N 33 NKS C18 H18 SING N N 34 NKS O19 C20 SING N N 35 NKS C20 C21 SING N N 36 NKS C20 H20 SING N N 37 NKS C20 H20A SING N N 38 NKS C22 C21 DOUB Y N 39 NKS C21 N25 SING Y N 40 NKS C33 C22 SING N N 41 NKS C22 O23 SING Y N 42 NKS O23 C24 SING Y N 43 NKS N25 C24 DOUB Y N 44 NKS C24 C26 SING Y N 45 NKS C26 C31 DOUB Y N 46 NKS C26 C27 SING Y N 47 NKS C27 C28 DOUB Y N 48 NKS C27 H27 SING N N 49 NKS C28 C29 SING Y N 50 NKS C28 H28 SING N N 51 NKS C30 C29 DOUB Y N 52 NKS C29 CL32 SING N N 53 NKS C31 C30 SING Y N 54 NKS C30 H30 SING N N 55 NKS C31 H31 SING N N 56 NKS C33 H33 SING N N 57 NKS C33 H33A SING N N 58 NKS C33 H33B SING N N 59 NKS C35 C34 SING N N 60 NKS C34 H34 SING N N 61 NKS C34 H34A SING N N 62 NKS O37 C35 DOUB N N 63 NKS C35 O36 SING N N 64 NKS O36 HO36 SING N N 65 # 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 NKS SMILES ACDLabs 11.02 "O=C(Oc1ccc(cc1)C)N(CC(=O)O)Cc4cc(OCc2nc(oc2C)c3ccc(Cl)cc3)ccc4" NKS SMILES_CANONICAL CACTVS 3.352 "Cc1ccc(OC(=O)N(CC(O)=O)Cc2cccc(OCc3nc(oc3C)c4ccc(Cl)cc4)c2)cc1" NKS SMILES CACTVS 3.352 "Cc1ccc(OC(=O)N(CC(O)=O)Cc2cccc(OCc3nc(oc3C)c4ccc(Cl)cc4)c2)cc1" NKS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)OC(=O)N(Cc2cccc(c2)OCc3c(oc(n3)c4ccc(cc4)Cl)C)CC(=O)O" NKS SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)OC(=O)N(Cc2cccc(c2)OCc3c(oc(n3)c4ccc(cc4)Cl)C)CC(=O)O" NKS InChI InChI 1.03 "InChI=1S/C28H25ClN2O6/c1-18-6-12-23(13-7-18)37-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)36-27(30-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)" NKS InChIKey InChI 1.03 HUZRXZVIBUNCKL-UHFFFAOYSA-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 NKS "SYSTEMATIC NAME" ACDLabs 11.02 "N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine" NKS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonyl-amino]ethanoic 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 NKS "Create component" 2009-10-28 RCSB NKS "Modify aromatic_flag" 2011-06-04 RCSB NKS "Modify descriptor" 2011-06-04 RCSB #