data_EN5 # _chem_comp.id EN5 _chem_comp.name "N-(10-aminodecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H53 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-23 _chem_comp.pdbx_modified_date 2014-09-19 _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 511.741 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EN5 _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 4c7h _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 EN5 C C C 0 1 N N N 1.903 42.682 56.990 14.057 -0.185 0.572 C EN5 1 EN5 N N N 0 1 N N N 0.741 43.413 56.710 15.261 -0.330 -0.258 N EN5 2 EN5 O O O 0 1 N N N 8.754 50.821 60.627 2.961 -1.007 -1.434 O EN5 3 EN5 C1 C1 C 0 1 N N N 2.805 43.527 57.869 12.813 -0.419 -0.288 C1 EN5 4 EN5 N1 N1 N 0 1 N N N 7.299 51.535 62.124 1.617 -0.665 0.298 N1 EN5 5 EN5 O1 O1 O 0 1 N N N 7.137 54.891 60.666 -0.211 -2.872 0.702 O1 EN5 6 EN5 C2 C2 C 0 1 N N N 2.932 45.008 57.532 11.560 -0.268 0.577 C2 EN5 7 EN5 N2 N2 N 0 1 N N N 8.438 54.609 63.473 -1.961 -0.242 -0.499 N2 EN5 8 EN5 O2 O2 O 0 1 N N N 6.657 53.346 64.111 -0.608 0.457 1.115 O2 EN5 9 EN5 C3 C3 C 0 1 N N N 4.207 45.330 58.268 10.316 -0.502 -0.283 C3 EN5 10 EN5 N3 N3 N 0 1 N N N 13.357 53.659 64.779 -0.673 6.206 -0.205 N3 EN5 11 EN5 O3 O3 O 0 1 N N N 9.146 57.096 62.942 -4.340 -1.192 -1.060 O3 EN5 12 EN5 C4 C4 C 0 1 N N N 4.492 46.833 58.292 9.063 -0.351 0.582 C4 EN5 13 EN5 N4 N4 N 0 1 N N N 8.392 57.853 64.902 -5.569 0.243 0.102 N4 EN5 14 EN5 C5 C5 C 0 1 N N N 5.731 47.193 59.114 7.819 -0.585 -0.278 C5 EN5 15 EN5 C6 C6 C 0 1 N N N 6.125 48.676 59.368 6.566 -0.434 0.587 C6 EN5 16 EN5 C7 C7 C 0 1 N N N 7.394 48.644 60.217 5.322 -0.668 -0.273 C7 EN5 17 EN5 C8 C8 C 0 1 N N N 7.372 49.089 61.680 4.069 -0.517 0.592 C8 EN5 18 EN5 C9 C9 C 0 1 N N N 7.894 50.537 61.518 2.844 -0.747 -0.255 C9 EN5 19 EN5 C10 C10 C 0 1 N N S 7.665 52.943 61.958 0.426 -0.889 -0.525 C10 EN5 20 EN5 C11 C11 C 0 1 N N N 6.671 53.607 60.963 0.132 -2.389 -0.599 C11 EN5 21 EN5 C12 C12 C 0 1 N N N 7.555 53.643 63.296 -0.750 -0.176 0.090 C12 EN5 22 EN5 C13 C13 C 0 1 N N S 8.315 55.497 64.602 -3.105 0.452 0.098 C13 EN5 23 EN5 C14 C14 C 0 1 N N N 9.282 55.086 65.732 -3.119 1.908 -0.369 C14 EN5 24 EN5 C15 C15 C 0 1 N N N 10.748 55.135 65.237 -1.882 2.629 0.171 C15 EN5 25 EN5 C16 C16 C 0 1 N N N 11.697 54.608 66.408 -1.896 4.086 -0.296 C16 EN5 26 EN5 C17 C17 C 0 1 N N N 13.180 54.484 65.948 -0.659 4.807 0.243 C17 EN5 27 EN5 C18 C18 C 0 1 N N N 8.654 56.855 64.058 -4.382 -0.225 -0.329 C18 EN5 28 EN5 C19 C19 C 0 1 N N N 8.560 59.267 64.568 -6.811 -0.415 -0.313 C19 EN5 29 EN5 C20 C20 C 0 1 N N N 7.277 60.067 65.052 -8.005 0.309 0.311 C20 EN5 30 EN5 C21 C21 C 0 1 N N N 7.470 61.543 64.804 -9.302 -0.378 -0.123 C21 EN5 31 EN5 C22 C22 C 0 1 N N N 6.323 62.272 65.538 -10.500 0.418 0.398 C22 EN5 32 EN5 C23 C23 C 0 1 N N N 6.559 63.772 65.351 -11.796 -0.270 -0.036 C23 EN5 33 EN5 C24 C24 C 0 1 N N N 6.424 64.102 63.863 -11.838 -1.688 0.537 C24 EN5 34 EN5 C25 C25 C 0 1 N N N 7.462 63.271 63.019 -10.640 -2.484 0.016 C25 EN5 35 EN5 C26 C26 C 0 1 N N N 7.324 61.798 63.309 -9.343 -1.796 0.450 C26 EN5 36 EN5 H H H 0 1 N N N 1.639 41.752 57.515 14.083 -0.916 1.380 H EN5 37 EN5 HA HA H 0 1 N N N 2.423 42.438 56.052 14.025 0.820 0.993 HA EN5 38 EN5 HN HN H 0 1 N N N 0.135 42.868 56.130 15.230 0.293 -1.051 HN EN5 39 EN5 HNA HNA H 0 1 N N N 0.273 43.635 57.565 16.096 -0.180 0.287 HNA EN5 40 EN5 H1 H1 H 0 1 N N N 2.423 43.455 58.898 12.788 0.312 -1.096 H1 EN5 41 EN5 H1A H1A H 0 1 N N N 3.814 43.091 57.821 12.846 -1.424 -0.708 H1A EN5 42 EN5 HN1 HN1 H 0 1 N N N 6.543 51.320 62.742 1.523 -0.458 1.241 HN1 EN5 43 EN5 HO1 HO1 H 0 1 N N N 6.541 55.312 60.058 -0.411 -3.817 0.730 HO1 EN5 44 EN5 H2 H2 H 0 1 N N N 3.032 45.174 56.449 11.586 -0.999 1.385 H2 EN5 45 EN5 H2A H2A H 0 1 N N N 2.080 45.589 57.915 11.528 0.737 0.998 H2A EN5 46 EN5 HN2 HN2 H 0 1 N N N 9.191 54.724 62.825 -2.075 -0.748 -1.319 HN2 EN5 47 EN5 H3 H3 H 0 1 N N N 4.120 44.969 59.303 10.290 0.229 -1.091 H3 EN5 48 EN5 H3A H3A H 0 1 N N N 5.043 44.818 57.770 10.349 -1.507 -0.703 H3A EN5 49 EN5 HN3 HN3 H 0 1 N N N 14.327 53.623 64.540 0.135 6.703 0.139 HN3 EN5 50 EN5 HN3A HN3A H 0 0 N N N 13.026 52.735 64.970 -0.732 6.262 -1.211 HN3A EN5 51 EN5 H4 H4 H 0 1 N N N 4.645 47.177 57.259 9.089 -1.082 1.390 H4 EN5 52 EN5 H4A H4A H 0 1 N N N 3.622 47.348 58.725 9.031 0.654 1.003 H4A EN5 53 EN5 HN4 HN4 H 0 1 N N N 8.061 57.621 65.817 -5.603 1.016 0.687 HN4 EN5 54 EN5 H5 H5 H 0 1 N N N 5.593 46.733 60.104 7.793 0.146 -1.086 H5 EN5 55 EN5 H5A H5A H 0 1 N N N 6.588 46.725 58.608 7.852 -1.590 -0.698 H5A EN5 56 EN5 H6 H6 H 0 1 N N N 6.318 49.187 58.413 6.592 -1.165 1.395 H6 EN5 57 EN5 H6A H6A H 0 1 N N N 5.320 49.197 59.907 6.534 0.571 1.008 H6A EN5 58 EN5 H7 H7 H 0 1 N N N 7.748 47.603 60.212 5.296 0.063 -1.081 H7 EN5 59 EN5 H7A H7A H 0 1 N N N 8.129 49.284 59.706 5.355 -1.673 -0.693 H7A EN5 60 EN5 H8 H8 H 0 1 N N N 6.356 49.064 62.101 4.095 -1.248 1.400 H8 EN5 61 EN5 H8A H8A H 0 1 N N N 8.042 48.479 62.304 4.036 0.488 1.013 H8A EN5 62 EN5 H10 H10 H 0 1 N N N 8.690 53.035 61.568 0.601 -0.503 -1.529 H10 EN5 63 EN5 H11 H11 H 0 1 N N N 5.673 53.671 61.421 1.015 -2.915 -0.961 H11 EN5 64 EN5 H11A H11A H 0 0 N N N 6.614 53.010 60.041 -0.700 -2.562 -1.282 H11A EN5 65 EN5 H13 H13 H 0 1 N N N 7.285 55.496 64.987 -3.022 0.419 1.185 H13 EN5 66 EN5 H14 H14 H 0 1 N N N 9.163 55.777 66.579 -3.112 1.941 -1.458 H14 EN5 67 EN5 H14A H14A H 0 0 N N N 9.044 54.063 66.057 -4.017 2.401 0.004 H14A EN5 68 EN5 H15 H15 H 0 1 N N N 10.862 54.494 64.350 -1.889 2.597 1.260 H15 EN5 69 EN5 H15A H15A H 0 0 N N N 11.018 56.170 64.978 -0.984 2.137 -0.201 H15A EN5 70 EN5 H16 H16 H 0 1 N N N 11.645 55.312 67.251 -1.889 4.119 -1.386 H16 EN5 71 EN5 H16A H16A H 0 0 N N N 11.343 53.619 66.734 -2.795 4.578 0.076 H16A EN5 72 EN5 H17 H17 H 0 1 N N N 13.764 54.048 66.772 0.239 4.315 -0.129 H17 EN5 73 EN5 H17A H17A H 0 0 N N N 13.559 55.492 65.723 -0.666 4.774 1.333 H17A EN5 74 EN5 H19 H19 H 0 1 N N N 9.454 59.662 65.074 -6.893 -0.383 -1.400 H19 EN5 75 EN5 H19A H19A H 0 0 N N N 8.675 59.378 63.480 -6.801 -1.453 0.020 H19A EN5 76 EN5 H20 H20 H 0 1 N N N 6.396 59.715 64.495 -7.923 0.276 1.397 H20 EN5 77 EN5 H20A H20A H 0 0 N N N 7.124 59.895 66.128 -8.016 1.347 -0.022 H20A EN5 78 EN5 H21 H21 H 0 1 N N N 8.449 61.886 65.171 -9.342 -0.425 -1.211 H21 EN5 79 EN5 H22 H22 H 0 1 N N N 5.354 61.985 65.105 -10.460 0.464 1.487 H22 EN5 80 EN5 H22A H22A H 0 0 N N N 6.336 62.017 66.608 -10.470 1.428 -0.010 H22A EN5 81 EN5 H23 H23 H 0 1 N N N 5.813 64.340 65.926 -12.650 0.297 0.336 H23 EN5 82 EN5 H23A H23A H 0 0 N N N 7.569 64.035 65.699 -11.836 -0.316 -1.124 H23A EN5 83 EN5 H24 H24 H 0 1 N N N 5.405 63.856 63.528 -11.798 -1.641 1.626 H24 EN5 84 EN5 H24A H24A H 0 0 N N N 6.611 65.175 63.712 -12.762 -2.178 0.228 H24A EN5 85 EN5 H25 H25 H 0 1 N N N 7.281 63.447 61.948 -10.669 -3.494 0.425 H25 EN5 86 EN5 H25A H25A H 0 0 N N N 8.481 63.596 63.277 -10.680 -2.530 -1.072 H25A EN5 87 EN5 H26 H26 H 0 1 N N N 8.106 61.246 62.768 -8.490 -2.364 0.079 H26 EN5 88 EN5 H26A H26A H 0 0 N N N 6.334 61.453 62.976 -9.303 -1.750 1.538 H26A EN5 89 # 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 EN5 N C SING N N 1 EN5 C C1 SING N N 2 EN5 C H SING N N 3 EN5 C HA SING N N 4 EN5 N HN SING N N 5 EN5 N HNA SING N N 6 EN5 O C9 DOUB N N 7 EN5 C2 C1 SING N N 8 EN5 C1 H1 SING N N 9 EN5 C1 H1A SING N N 10 EN5 C9 N1 SING N N 11 EN5 C10 N1 SING N N 12 EN5 N1 HN1 SING N N 13 EN5 O1 C11 SING N N 14 EN5 O1 HO1 SING N N 15 EN5 C2 C3 SING N N 16 EN5 C2 H2 SING N N 17 EN5 C2 H2A SING N N 18 EN5 C12 N2 SING N N 19 EN5 N2 C13 SING N N 20 EN5 N2 HN2 SING N N 21 EN5 C12 O2 DOUB N N 22 EN5 C3 C4 SING N N 23 EN5 C3 H3 SING N N 24 EN5 C3 H3A SING N N 25 EN5 N3 C17 SING N N 26 EN5 N3 HN3 SING N N 27 EN5 N3 HN3A SING N N 28 EN5 O3 C18 DOUB N N 29 EN5 C4 C5 SING N N 30 EN5 C4 H4 SING N N 31 EN5 C4 H4A SING N N 32 EN5 C18 N4 SING N N 33 EN5 C19 N4 SING N N 34 EN5 N4 HN4 SING N N 35 EN5 C5 C6 SING N N 36 EN5 C5 H5 SING N N 37 EN5 C5 H5A SING N N 38 EN5 C6 C7 SING N N 39 EN5 C6 H6 SING N N 40 EN5 C6 H6A SING N N 41 EN5 C7 C8 SING N N 42 EN5 C7 H7 SING N N 43 EN5 C7 H7A SING N N 44 EN5 C9 C8 SING N N 45 EN5 C8 H8 SING N N 46 EN5 C8 H8A SING N N 47 EN5 C11 C10 SING N N 48 EN5 C10 C12 SING N N 49 EN5 C10 H10 SING N N 50 EN5 C11 H11 SING N N 51 EN5 C11 H11A SING N N 52 EN5 C18 C13 SING N N 53 EN5 C13 C14 SING N N 54 EN5 C13 H13 SING N N 55 EN5 C15 C14 SING N N 56 EN5 C14 H14 SING N N 57 EN5 C14 H14A SING N N 58 EN5 C15 C16 SING N N 59 EN5 C15 H15 SING N N 60 EN5 C15 H15A SING N N 61 EN5 C17 C16 SING N N 62 EN5 C16 H16 SING N N 63 EN5 C16 H16A SING N N 64 EN5 C17 H17 SING N N 65 EN5 C17 H17A SING N N 66 EN5 C19 C20 SING N N 67 EN5 C19 H19 SING N N 68 EN5 C19 H19A SING N N 69 EN5 C21 C20 SING N N 70 EN5 C20 H20 SING N N 71 EN5 C20 H20A SING N N 72 EN5 C26 C21 SING N N 73 EN5 C21 C22 SING N N 74 EN5 C21 H21 SING N N 75 EN5 C23 C22 SING N N 76 EN5 C22 H22 SING N N 77 EN5 C22 H22A SING N N 78 EN5 C24 C23 SING N N 79 EN5 C23 H23 SING N N 80 EN5 C23 H23A SING N N 81 EN5 C25 C24 SING N N 82 EN5 C24 H24 SING N N 83 EN5 C24 H24A SING N N 84 EN5 C25 C26 SING N N 85 EN5 C25 H25 SING N N 86 EN5 C25 H25A SING N N 87 EN5 C26 H26 SING N N 88 EN5 C26 H26A SING N N 89 # 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 EN5 SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCCCCCCN" EN5 InChI InChI 1.03 "InChI=1S/C27H53N5O4/c28-18-11-5-3-1-2-4-9-16-25(34)31-24(21-33)27(36)32-23(15-10-12-19-29)26(35)30-20-17-22-13-7-6-8-14-22/h22-24,33H,1-21,28-29H2,(H,30,35)(H,31,34)(H,32,36)/t23-,24-/m0/s1" EN5 InChIKey InChI 1.03 OVRFOVZVAWIPDE-ZEQRLZLVSA-N EN5 SMILES_CANONICAL CACTVS 3.385 "NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1" EN5 SMILES CACTVS 3.385 "NCCCCCCCCCC(=O)N[CH](CO)C(=O)N[CH](CCCCN)C(=O)NCCC1CCCCC1" EN5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCN" EN5 SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CCCCCCCCCN" # 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 EN5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(10-aminodecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide" EN5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "10-azanyl-N-[(2S)-1-[[(2S)-6-azanyl-1-(2-cyclohexylethylamino)-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]decanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EN5 "Create component" 2013-09-23 EBI EN5 "Initial release" 2014-09-24 RCSB #