data_CMQ # _chem_comp.id CMQ _chem_comp.name "N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-16 _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 428.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CMQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FZS _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 CMQ O2 O2 O 0 1 N N N 51.767 44.732 11.400 2.111 0.200 1.824 O2 CMQ 1 CMQ C1 C1 C 0 1 N N N 50.602 44.372 11.288 2.307 0.294 0.628 C1 CMQ 2 CMQ O1 O1 O 0 1 N N N 49.686 45.214 10.573 3.524 0.023 0.122 O1 CMQ 3 CMQ C2 C2 C 0 1 N N N 50.316 46.086 9.630 4.604 -0.382 1.004 C2 CMQ 4 CMQ C3 C3 C 0 1 Y N N 49.386 46.920 8.794 5.851 -0.623 0.194 C3 CMQ 5 CMQ C4 C4 C 0 1 Y N N 49.725 47.133 7.453 6.737 0.413 -0.037 C4 CMQ 6 CMQ C5 C5 C 0 1 Y N N 48.915 47.928 6.664 7.882 0.192 -0.780 C5 CMQ 7 CMQ C6 C6 C 0 1 Y N N 47.765 48.491 7.197 8.140 -1.066 -1.293 C6 CMQ 8 CMQ C7 C7 C 0 1 Y N N 47.411 48.275 8.529 7.255 -2.102 -1.062 C7 CMQ 9 CMQ C8 C8 C 0 1 Y N N 48.228 47.473 9.343 6.113 -1.881 -0.315 C8 CMQ 10 CMQ N1 N1 N 0 1 N N N 50.089 43.277 11.798 1.304 0.669 -0.191 N1 CMQ 11 CMQ C9 C9 C 0 1 N N S 50.864 42.286 12.499 0.012 1.072 0.370 C9 CMQ 12 CMQ C11 C11 C 0 1 N N N 50.118 41.848 13.762 0.072 2.545 0.782 C11 CMQ 13 CMQ C12 C12 C 0 1 N N N 49.884 43.041 14.724 -1.226 2.928 1.495 C12 CMQ 14 CMQ C13 C13 C 0 1 N N N 48.821 42.695 15.764 -1.331 2.158 2.813 C13 CMQ 15 CMQ C14 C14 C 0 1 N N N 51.192 43.384 15.454 -1.227 4.431 1.781 C14 CMQ 16 CMQ C10 C10 C 0 1 N N N 50.877 41.094 11.568 -1.066 0.884 -0.666 C10 CMQ 17 CMQ O3 O3 O 0 1 N N N 49.967 40.919 10.771 -0.770 0.792 -1.839 O3 CMQ 18 CMQ N2 N2 N 0 1 N N N 51.909 40.262 11.691 -2.358 0.817 -0.289 N2 CMQ 19 CMQ C15 C15 C 0 1 N N S 52.039 39.066 10.838 -3.408 0.655 -1.299 C15 CMQ 20 CMQ C16 C16 C 0 1 N N S 52.110 37.883 11.817 -3.794 2.026 -1.858 C16 CMQ 21 CMQ O4 O4 O 0 1 N N N 53.069 38.197 12.832 -4.276 2.854 -0.798 O4 CMQ 22 CMQ C24 C24 C 0 1 N N N 50.728 37.501 12.439 -2.567 2.679 -2.498 C24 CMQ 23 CMQ C17 C17 C 0 1 N N N 53.329 39.323 10.010 -4.634 0.001 -0.658 C17 CMQ 24 CMQ C18 C18 C 0 1 Y N N 53.246 38.738 8.604 -4.286 -1.397 -0.217 C18 CMQ 25 CMQ C19 C19 C 0 1 Y N N 54.271 37.914 8.082 -4.466 -2.459 -1.084 C19 CMQ 26 CMQ C21 C21 C 0 1 Y N N 54.185 37.355 6.798 -4.142 -3.741 -0.684 C21 CMQ 27 CMQ C23 C23 C 0 1 Y N N 53.025 37.590 6.027 -3.646 -3.964 0.592 C23 CMQ 28 CMQ O5 O5 O 0 1 N N N 52.911 37.113 4.759 -3.331 -5.225 0.990 O5 CMQ 29 CMQ C22 C22 C 0 1 Y N N 52.019 38.418 6.531 -3.471 -2.897 1.462 C22 CMQ 30 CMQ C20 C20 C 0 1 Y N N 52.114 38.974 7.823 -3.792 -1.616 1.055 C20 CMQ 31 CMQ H21A 1H2 H 0 0 N N N 50.905 45.460 8.944 4.792 0.406 1.734 H21A CMQ 32 CMQ H22A 2H2 H 0 0 N N N 50.912 46.796 10.223 4.325 -1.298 1.523 H22A CMQ 33 CMQ H4 H4 H 0 1 N N N 50.613 46.680 7.038 6.535 1.395 0.364 H4 CMQ 34 CMQ H5 H5 H 0 1 N N N 49.178 48.111 5.632 8.573 1.001 -0.960 H5 CMQ 35 CMQ H6 H6 H 0 1 N N N 47.134 49.106 6.572 9.034 -1.238 -1.874 H6 CMQ 36 CMQ H7 H7 H 0 1 N N N 46.514 48.722 8.932 7.456 -3.084 -1.463 H7 CMQ 37 CMQ H8 H8 H 0 1 N N N 47.965 47.288 10.374 5.421 -2.691 -0.134 H8 CMQ 38 CMQ HN1 HN1 H 0 1 N N N 49.107 43.122 11.694 1.438 0.672 -1.151 HN1 CMQ 39 CMQ H9 H9 H 0 1 N N N 51.861 42.664 12.771 -0.212 0.460 1.243 H9 CMQ 40 CMQ H111 1H11 H 0 0 N N N 49.143 41.430 13.471 0.196 3.165 -0.106 H111 CMQ 41 CMQ H112 2H11 H 0 0 N N N 50.730 41.097 14.283 0.915 2.700 1.454 H112 CMQ 42 CMQ H12 H12 H 0 1 N N N 49.544 43.901 14.128 -2.077 2.678 0.860 H12 CMQ 43 CMQ H131 1H13 H 0 0 N N N 49.291 42.612 16.755 -2.200 2.507 3.370 H131 CMQ 44 CMQ H132 2H13 H 0 0 N N N 48.058 43.487 15.785 -1.436 1.093 2.604 H132 CMQ 45 CMQ H133 3H13 H 0 0 N N N 48.349 41.737 15.501 -0.430 2.325 3.404 H133 CMQ 46 CMQ H141 1H14 H 0 0 N N N 52.010 43.466 14.723 -0.376 4.680 2.415 H141 CMQ 47 CMQ H142 2H14 H 0 0 N N N 51.076 44.341 15.983 -1.153 4.979 0.842 H142 CMQ 48 CMQ H143 3H14 H 0 0 N N N 51.426 42.590 16.178 -2.152 4.704 2.289 H143 CMQ 49 CMQ HN2 HN2 H 0 1 N N N 52.611 40.452 12.377 -2.593 0.876 0.650 HN2 CMQ 50 CMQ H15 H15 H 0 1 N N N 51.223 38.852 10.132 -3.040 0.023 -2.107 H15 CMQ 51 CMQ H16 H16 H 0 1 N N N 52.422 36.991 11.254 -4.575 1.905 -2.609 H16 CMQ 52 CMQ HO4 HO4 H 0 1 N N N 53.932 38.267 12.442 -3.556 2.935 -0.157 HO4 CMQ 53 CMQ H241 1H24 H 0 0 N N N 50.829 37.411 13.531 -2.200 2.047 -3.307 H241 CMQ 54 CMQ H242 2H24 H 0 0 N N N 49.991 38.282 12.202 -2.842 3.656 -2.896 H242 CMQ 55 CMQ H243 3H24 H 0 0 N N N 50.391 36.540 12.022 -1.786 2.800 -1.747 H243 CMQ 56 CMQ H171 1H17 H 0 0 N N N 54.177 38.856 10.532 -4.949 0.587 0.205 H171 CMQ 57 CMQ H172 2H17 H 0 0 N N N 53.456 40.411 9.914 -5.446 -0.039 -1.385 H172 CMQ 58 CMQ H19 H19 H 0 1 N N N 55.142 37.710 8.687 -4.853 -2.285 -2.077 H19 CMQ 59 CMQ H21 H21 H 0 1 N N N 54.993 36.755 6.406 -4.278 -4.570 -1.363 H21 CMQ 60 CMQ HO5 HO5 H 0 1 N N N 52.884 37.840 4.148 -4.129 -5.600 1.387 HO5 CMQ 61 CMQ H22 H22 H 0 1 N N N 51.155 38.636 5.921 -3.084 -3.068 2.456 H22 CMQ 62 CMQ H20 H20 H 0 1 N N N 51.310 39.583 8.209 -3.656 -0.785 1.732 H20 CMQ 63 # 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 CMQ O2 C1 DOUB N N 1 CMQ C1 O1 SING N N 2 CMQ C1 N1 SING N N 3 CMQ O1 C2 SING N N 4 CMQ C2 C3 SING N N 5 CMQ C2 H21A SING N N 6 CMQ C2 H22A SING N N 7 CMQ C3 C4 DOUB Y N 8 CMQ C3 C8 SING Y N 9 CMQ C4 C5 SING Y N 10 CMQ C4 H4 SING N N 11 CMQ C5 C6 DOUB Y N 12 CMQ C5 H5 SING N N 13 CMQ C6 C7 SING Y N 14 CMQ C6 H6 SING N N 15 CMQ C7 C8 DOUB Y N 16 CMQ C7 H7 SING N N 17 CMQ C8 H8 SING N N 18 CMQ N1 C9 SING N N 19 CMQ N1 HN1 SING N N 20 CMQ C9 C11 SING N N 21 CMQ C9 C10 SING N N 22 CMQ C9 H9 SING N N 23 CMQ C11 C12 SING N N 24 CMQ C11 H111 SING N N 25 CMQ C11 H112 SING N N 26 CMQ C12 C13 SING N N 27 CMQ C12 C14 SING N N 28 CMQ C12 H12 SING N N 29 CMQ C13 H131 SING N N 30 CMQ C13 H132 SING N N 31 CMQ C13 H133 SING N N 32 CMQ C14 H141 SING N N 33 CMQ C14 H142 SING N N 34 CMQ C14 H143 SING N N 35 CMQ C10 O3 DOUB N N 36 CMQ C10 N2 SING N N 37 CMQ N2 C15 SING N N 38 CMQ N2 HN2 SING N N 39 CMQ C15 C16 SING N N 40 CMQ C15 C17 SING N N 41 CMQ C15 H15 SING N N 42 CMQ C16 O4 SING N N 43 CMQ C16 C24 SING N N 44 CMQ C16 H16 SING N N 45 CMQ O4 HO4 SING N N 46 CMQ C24 H241 SING N N 47 CMQ C24 H242 SING N N 48 CMQ C24 H243 SING N N 49 CMQ C17 C18 SING N N 50 CMQ C17 H171 SING N N 51 CMQ C17 H172 SING N N 52 CMQ C18 C19 SING Y N 53 CMQ C18 C20 DOUB Y N 54 CMQ C19 C21 DOUB Y N 55 CMQ C19 H19 SING N N 56 CMQ C21 C23 SING Y N 57 CMQ C21 H21 SING N N 58 CMQ C23 O5 SING N N 59 CMQ C23 C22 DOUB Y N 60 CMQ O5 HO5 SING N N 61 CMQ C22 C20 SING Y N 62 CMQ C22 H22 SING N N 63 CMQ C20 H20 SING N N 64 # 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 CMQ SMILES ACDLabs 10.04 "O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccc(O)cc2)C(O)C)CC(C)C" CMQ SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](C)O" CMQ SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccc(O)cc2)[CH](C)O" CMQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@H](C)O)NC(=O)OCc2ccccc2" CMQ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(C)O)NC(=O)OCc2ccccc2" CMQ InChI InChI 1.03 "InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1" CMQ InChIKey InChI 1.03 ZUWYQZGBCBSHFK-HSQYWUDLSA-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 CMQ "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-[(benzyloxy)carbonyl]-N-[(1S,2S)-2-hydroxy-1-(4-hydroxybenzyl)propyl]-L-leucinamide" CMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CMQ "Create component" 2006-02-16 RCSB CMQ "Modify descriptor" 2011-06-04 RCSB #