data_EPM # _chem_comp.id EPM _chem_comp.name N-PALMITOYL-L-METHIONINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H41 N O3 S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-23 _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 387.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EPM _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 1ZO9 _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 EPM C1 C1 C 0 1 N N N 19.865 8.426 26.811 -6.875 -2.298 -0.056 C1 EPM 1 EPM O1 O1 O 0 1 N N N 19.999 7.223 26.552 -6.143 -2.890 -0.813 O1 EPM 2 EPM O2 O2 O 0 1 N N N 20.833 9.167 26.990 -7.929 -2.927 0.489 O2 EPM 3 EPM C2 C2 C 0 1 N N S 18.378 9.011 26.899 -6.606 -0.853 0.278 C2 EPM 4 EPM C3 C3 C 0 1 N N N 18.084 9.397 28.349 -7.805 -0.001 -0.144 C3 EPM 5 EPM C4 C4 C 0 1 N N N 18.946 10.536 28.858 -7.586 1.445 0.306 C4 EPM 6 EPM S1 S1 S 0 1 N N N 18.587 10.956 30.579 -9.007 2.456 -0.194 S1 EPM 7 EPM C5 C5 C 0 1 N N N 19.623 9.754 31.426 -8.488 4.070 0.450 C5 EPM 8 EPM N N N 0 1 N N N 17.431 7.941 26.594 -5.410 -0.402 -0.438 N EPM 9 EPM C6 C6 C 0 1 N N N 16.315 8.174 25.942 -4.189 -0.616 0.090 C6 EPM 10 EPM O3 O3 O 0 1 N N N 15.975 9.311 25.573 -4.080 -1.184 1.156 O3 EPM 11 EPM C7 C7 C 0 1 N N N 15.429 6.959 25.584 -2.958 -0.152 -0.646 C7 EPM 12 EPM C8 C8 C 0 1 N N N 16.211 5.870 24.794 -1.712 -0.517 0.163 C8 EPM 13 EPM C9 C9 C 0 1 N N N 16.169 6.031 23.280 -0.463 -0.045 -0.584 C9 EPM 14 EPM C10 C10 C 0 1 N N N 16.962 4.925 22.618 0.784 -0.411 0.225 C10 EPM 15 EPM C11 C11 C 0 1 N N N 16.891 5.099 21.155 2.033 0.061 -0.522 C11 EPM 16 EPM C12 C12 C 0 1 N N N 16.842 3.814 20.425 3.279 -0.304 0.288 C12 EPM 17 EPM C13 C13 C 0 1 N N N 18.143 3.650 19.763 4.528 0.168 -0.459 C13 EPM 18 EPM C14 C14 C 0 1 N N N 18.321 2.396 18.939 5.774 -0.198 0.350 C14 EPM 19 EPM C15 C15 C 0 1 N N N 19.402 1.476 19.392 7.024 0.274 -0.397 C15 EPM 20 EPM C16 C16 C 0 1 N N N 19.767 0.195 18.691 8.270 -0.091 0.412 C16 EPM 21 EPM C17 C17 C 0 1 N N N 20.881 -0.482 19.403 9.519 0.381 -0.335 C17 EPM 22 EPM C18 C18 C 0 1 N N N 21.465 -1.614 18.575 10.765 0.015 0.474 C18 EPM 23 EPM C19 C19 C 0 1 N N N 22.940 -1.502 18.582 12.015 0.487 -0.273 C19 EPM 24 EPM C20 C20 C 0 1 N N N 23.575 -2.598 17.804 13.261 0.122 0.536 C20 EPM 25 EPM C21 C21 C 0 1 N N N 25.034 -2.507 17.838 14.510 0.593 -0.211 C21 EPM 26 EPM HO2 HO2 H 0 1 N N N 21.636 8.668 26.896 -8.101 -3.854 0.275 HO2 EPM 27 EPM H2 H2 H 0 1 N N N 18.289 9.863 26.209 -6.448 -0.751 1.351 H2 EPM 28 EPM H31 1H3 H 0 1 N N N 18.305 8.518 28.972 -7.909 -0.032 -1.229 H31 EPM 29 EPM H32 2H3 H 0 1 N N N 17.031 9.709 28.414 -8.710 -0.392 0.319 H32 EPM 30 EPM H41 1H4 H 0 1 N N N 18.731 11.422 28.243 -7.482 1.476 1.390 H41 EPM 31 EPM H42 2H4 H 0 1 N N N 20.001 10.235 28.785 -6.680 1.837 -0.158 H42 EPM 32 EPM H51 1H5 H 0 1 N N N 19.100 9.385 32.320 -9.253 4.814 0.227 H51 EPM 33 EPM H52 2H5 H 0 1 N N N 20.568 10.231 31.724 -8.350 4.003 1.529 H52 EPM 34 EPM H53 3H5 H 0 1 N N N 19.834 8.911 30.751 -7.549 4.364 -0.019 H53 EPM 35 EPM HN HN H 0 1 N N N 17.638 7.008 26.889 -5.497 0.052 -1.291 HN EPM 36 EPM H71 1H7 H 0 1 N N N 14.608 7.316 24.945 -3.001 0.929 -0.779 H71 EPM 37 EPM H72 2H7 H 0 1 N N N 15.054 6.513 26.517 -2.913 -0.637 -1.621 H72 EPM 38 EPM H81 1H8 H 0 1 N N N 15.727 4.909 25.021 -1.669 -1.598 0.297 H81 EPM 39 EPM H82 2H8 H 0 1 N N N 17.264 5.918 25.108 -1.757 -0.032 1.138 H82 EPM 40 EPM H91 1H9 H 0 1 N N N 16.608 7.002 23.008 -0.505 1.035 -0.717 H91 EPM 41 EPM H92 2H9 H 0 1 N N N 15.124 5.983 22.939 -0.418 -0.530 -1.559 H92 EPM 42 EPM H101 1H10 H 0 0 N N N 16.544 3.947 22.898 0.826 -1.491 0.359 H101 EPM 43 EPM H102 2H10 H 0 0 N N N 18.011 4.973 22.947 0.739 0.074 1.200 H102 EPM 44 EPM H111 1H11 H 0 0 N N N 17.803 5.626 20.838 1.990 1.142 -0.655 H111 EPM 45 EPM H112 2H11 H 0 0 N N N 15.979 5.667 20.918 2.078 -0.424 -1.497 H112 EPM 46 EPM H121 1H12 H 0 0 N N N 16.024 3.811 19.690 3.322 -1.385 0.421 H121 EPM 47 EPM H122 2H12 H 0 0 N N N 16.661 2.984 21.124 3.234 0.181 1.263 H122 EPM 48 EPM H131 1H13 H 0 0 N N N 18.883 3.581 20.574 4.485 1.248 -0.593 H131 EPM 49 EPM H132 2H13 H 0 0 N N N 18.275 4.507 19.086 4.573 -0.317 -1.435 H132 EPM 50 EPM H141 1H14 H 0 0 N N N 18.609 2.732 17.932 5.817 -1.278 0.483 H141 EPM 51 EPM H142 2H14 H 0 0 N N N 17.374 1.838 18.978 5.729 0.287 1.325 H142 EPM 52 EPM H151 1H15 H 0 0 N N N 18.985 1.097 20.337 6.981 1.355 -0.531 H151 EPM 53 EPM H152 2H15 H 0 0 N N N 20.319 2.083 19.366 7.069 -0.211 -1.372 H152 EPM 54 EPM H161 1H16 H 0 0 N N N 20.086 0.427 17.664 8.313 -1.172 0.545 H161 EPM 55 EPM H162 2H16 H 0 0 N N N 18.891 -0.470 18.674 8.225 0.394 1.387 H162 EPM 56 EPM H171 1H17 H 0 0 N N N 20.487 -0.905 20.339 9.476 1.461 -0.468 H171 EPM 57 EPM H172 2H17 H 0 0 N N N 21.673 0.255 19.604 9.564 -0.104 -1.310 H172 EPM 58 EPM H181 1H18 H 0 0 N N N 21.092 -1.551 17.542 10.808 -1.066 0.608 H181 EPM 59 EPM H182 2H18 H 0 0 N N N 21.165 -2.581 19.006 10.720 0.500 1.449 H182 EPM 60 EPM H191 1H19 H 0 0 N N N 23.287 -1.572 19.624 11.972 1.568 -0.406 H191 EPM 61 EPM H192 2H19 H 0 0 N N N 23.224 -0.539 18.133 12.060 0.002 -1.248 H192 EPM 62 EPM H201 1H20 H 0 0 N N N 23.248 -2.512 16.757 13.303 -0.959 0.670 H201 EPM 63 EPM H202 2H20 H 0 0 N N N 23.270 -3.562 18.237 13.216 0.607 1.511 H202 EPM 64 EPM H211 1H21 H 0 0 N N N 25.443 -3.381 18.366 15.398 0.333 0.366 H211 EPM 65 EPM H212 2H21 H 0 0 N N N 25.332 -1.588 18.364 14.555 0.109 -1.186 H212 EPM 66 EPM H213 3H21 H 0 0 N N N 25.425 -2.484 16.810 14.467 1.674 -0.344 H213 EPM 67 # 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 EPM C1 O1 DOUB N N 1 EPM C1 O2 SING N N 2 EPM C1 C2 SING N N 3 EPM O2 HO2 SING N N 4 EPM C2 C3 SING N N 5 EPM C2 N SING N N 6 EPM C2 H2 SING N N 7 EPM C3 C4 SING N N 8 EPM C3 H31 SING N N 9 EPM C3 H32 SING N N 10 EPM C4 S1 SING N N 11 EPM C4 H41 SING N N 12 EPM C4 H42 SING N N 13 EPM S1 C5 SING N N 14 EPM C5 H51 SING N N 15 EPM C5 H52 SING N N 16 EPM C5 H53 SING N N 17 EPM N C6 SING N N 18 EPM N HN SING N N 19 EPM C6 O3 DOUB N N 20 EPM C6 C7 SING N N 21 EPM C7 C8 SING N N 22 EPM C7 H71 SING N N 23 EPM C7 H72 SING N N 24 EPM C8 C9 SING N N 25 EPM C8 H81 SING N N 26 EPM C8 H82 SING N N 27 EPM C9 C10 SING N N 28 EPM C9 H91 SING N N 29 EPM C9 H92 SING N N 30 EPM C10 C11 SING N N 31 EPM C10 H101 SING N N 32 EPM C10 H102 SING N N 33 EPM C11 C12 SING N N 34 EPM C11 H111 SING N N 35 EPM C11 H112 SING N N 36 EPM C12 C13 SING N N 37 EPM C12 H121 SING N N 38 EPM C12 H122 SING N N 39 EPM C13 C14 SING N N 40 EPM C13 H131 SING N N 41 EPM C13 H132 SING N N 42 EPM C14 C15 SING N N 43 EPM C14 H141 SING N N 44 EPM C14 H142 SING N N 45 EPM C15 C16 SING N N 46 EPM C15 H151 SING N N 47 EPM C15 H152 SING N N 48 EPM C16 C17 SING N N 49 EPM C16 H161 SING N N 50 EPM C16 H162 SING N N 51 EPM C17 C18 SING N N 52 EPM C17 H171 SING N N 53 EPM C17 H172 SING N N 54 EPM C18 C19 SING N N 55 EPM C18 H181 SING N N 56 EPM C18 H182 SING N N 57 EPM C19 C20 SING N N 58 EPM C19 H191 SING N N 59 EPM C19 H192 SING N N 60 EPM C20 C21 SING N N 61 EPM C20 H201 SING N N 62 EPM C20 H202 SING N N 63 EPM C21 H211 SING N N 64 EPM C21 H212 SING N N 65 EPM C21 H213 SING N N 66 # 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 EPM SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CCSC)CCCCCCCCCCCCCCC" EPM SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(O)=O" EPM SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)N[CH](CCSC)C(O)=O" EPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O" EPM SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O" EPM InChI InChI 1.03 "InChI=1S/C21H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1" EPM InChIKey InChI 1.03 FCVASHHBGGKTGT-IBGZPJMESA-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 EPM "SYSTEMATIC NAME" ACDLabs 10.04 N-hexadecanoyl-L-methionine EPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(hexadecanoylamino)-4-methylsulfanyl-butanoic 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 EPM "Create component" 2005-05-23 RCSB EPM "Modify descriptor" 2011-06-04 RCSB #