data_6X4 # _chem_comp.id 6X4 _chem_comp.name "[6-[[(2~{R})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-2-oxidanylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H37 N6 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-11-20 _chem_comp.pdbx_modified_date 2017-03-16 _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 489.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6X4 _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 5AA4 _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 6X4 C18 C1 C 0 1 N N N 8.895 -1.800 72.289 7.139 -0.828 0.236 C18 6X4 1 6X4 C19 C2 C 0 1 N N R 9.539 -0.644 72.962 8.332 -0.850 1.156 C19 6X4 2 6X4 C2 C3 C 0 1 N N N 9.130 0.621 72.257 7.992 -1.658 2.411 C2 6X4 3 6X4 O6 O1 O 0 1 N N N 7.916 -1.477 71.635 7.199 -1.369 -0.848 O6 6X4 4 6X4 O7 O2 O 0 1 N N N 9.149 -0.597 74.099 9.439 -1.455 0.486 O7 6X4 5 6X4 N6 N1 N 0 1 N N N 9.300 -3.194 72.364 6.003 -0.211 0.619 N6 6X4 6 6X4 C16 C4 C 0 1 N N S 10.409 -3.851 73.007 4.844 -0.189 -0.276 C16 6X4 7 6X4 C15 C5 C 0 1 N N N 10.137 -5.344 73.383 3.979 1.000 0.051 C15 6X4 8 6X4 O5 O3 O 0 1 N N N 11.095 -5.851 73.933 4.299 1.755 0.945 O5 6X4 9 6X4 C17 C6 C 0 1 N N N 10.834 -3.127 74.249 4.034 -1.474 -0.094 C17 6X4 10 6X4 N5 N2 N 0 1 N N N 8.838 -6.027 73.084 2.849 1.225 -0.648 N5 6X4 11 6X4 C14 C7 C 0 1 N N R 8.237 -7.369 73.274 2.008 2.382 -0.330 C14 6X4 12 6X4 C20 C8 C 0 1 N N N 7.429 -7.640 74.568 2.527 3.596 -1.056 C20 6X4 13 6X4 O2 O4 O 0 1 N N N 7.281 -8.861 74.783 3.500 3.504 -1.767 O2 6X4 14 6X4 C11 C9 C 0 1 N N N 7.131 -7.467 72.237 0.569 2.102 -0.768 C11 6X4 15 6X4 C10 C10 C 0 1 N N N 6.186 -8.691 71.954 -0.001 0.947 0.058 C10 6X4 16 6X4 C9 C11 C 0 1 N N N 5.670 -9.791 72.858 -1.418 0.672 -0.374 C9 6X4 17 6X4 O4 O5 O 0 1 N N N 4.576 -9.609 73.378 -1.923 1.334 -1.256 O4 6X4 18 6X4 O8 O6 O 0 1 N N N 7.019 -6.587 75.107 1.909 4.779 -0.913 O8 6X4 19 6X4 N4 N3 N 0 1 N N N 6.406 -11.029 72.979 -2.125 -0.310 0.220 N4 6X4 20 6X4 C4 C12 C 0 1 N N R 5.933 -12.099 73.774 -3.503 -0.578 -0.200 C4 6X4 21 6X4 C3 C13 C 0 1 N N N 6.200 -12.153 75.279 -4.440 0.344 0.536 C3 6X4 22 6X4 O3 O7 O 0 1 N N N 5.764 -11.235 75.941 -4.001 1.146 1.333 O3 6X4 23 6X4 C5 C14 C 0 1 N N N 5.216 -13.116 72.927 -3.860 -2.030 0.121 C5 6X4 24 6X4 C6 C15 C 0 1 N N N 3.855 -12.534 72.560 -2.991 -2.967 -0.721 C6 6X4 25 6X4 C7 C16 C 0 1 N N N 2.701 -13.302 73.154 -3.349 -4.420 -0.401 C7 6X4 26 6X4 C8 C17 C 0 1 N N N 1.383 -12.551 72.914 -2.480 -5.357 -1.242 C8 6X4 27 6X4 N2 N4 N 1 1 N N N 0.301 -13.405 72.514 -2.823 -6.751 -0.935 N2 6X4 28 6X4 N1 N5 N 0 1 N N N 6.919 -13.061 76.121 -5.767 0.278 0.309 N1 6X4 29 6X4 C1 C18 C 0 1 N N R 7.580 -14.259 75.762 -6.678 1.174 1.024 C1 6X4 30 6X4 C13 C19 C 0 1 N N N 6.554 -15.199 75.259 -7.029 0.566 2.384 C13 6X4 31 6X4 C12 C20 C 0 1 N N N 8.145 -14.927 76.989 -7.937 1.360 0.217 C12 6X4 32 6X4 O1 O8 O 0 1 N N N 9.023 -15.737 76.885 -8.061 0.798 -0.851 O1 6X4 33 6X4 N3 N6 N 0 1 N N N 7.647 -14.674 78.273 -8.926 2.149 0.682 N3 6X4 34 6X4 H32 H1 H 0 1 N N N 10.631 -0.751 72.880 8.591 0.169 1.440 H32 6X4 35 6X4 H4 H2 H 0 1 N N N 9.602 1.484 72.748 7.733 -2.678 2.127 H4 6X4 36 6X4 H3 H3 H 0 1 N N N 9.452 0.576 71.206 8.855 -1.674 3.077 H3 6X4 37 6X4 H5 H4 H 0 1 N N N 8.036 0.728 72.301 7.147 -1.197 2.922 H5 6X4 38 6X4 H14 H5 H 0 1 N N N 8.258 -0.923 74.142 9.279 -2.366 0.204 H14 6X4 39 6X4 H35 H6 H 0 1 N N N 8.691 -3.818 71.874 5.954 0.218 1.487 H35 6X4 40 6X4 H28 H7 H 0 1 N N N 11.262 -3.848 72.313 5.184 -0.118 -1.310 H28 6X4 41 6X4 H30 H8 H 0 1 N N N 11.680 -3.656 74.711 4.660 -2.335 -0.331 H30 6X4 42 6X4 H29 H9 H 0 1 N N N 11.140 -2.103 73.990 3.694 -1.546 0.939 H29 6X4 43 6X4 H31 H10 H 0 1 N N N 9.993 -3.090 74.958 3.171 -1.458 -0.760 H31 6X4 44 6X4 H34 H11 H 0 1 N N N 8.199 -5.406 72.631 2.592 0.621 -1.363 H34 6X4 45 6X4 H27 H12 H 0 1 N N N 8.983 -8.163 73.120 2.032 2.563 0.745 H27 6X4 46 6X4 H18 H13 H 0 1 N N N 7.629 -7.270 71.276 -0.038 2.994 -0.613 H18 6X4 47 6X4 H17 H14 H 0 1 N N N 6.450 -6.636 72.474 0.557 1.834 -1.825 H17 6X4 48 6X4 H15 H15 H 0 1 N N N 5.270 -8.227 71.559 0.606 0.055 -0.097 H15 6X4 49 6X4 H16 H16 H 0 1 N N N 6.699 -9.235 71.148 0.011 1.216 1.114 H16 6X4 50 6X4 H21 H17 H 0 1 N N N 6.469 -6.805 75.851 2.279 5.529 -1.399 H21 6X4 51 6X4 H33 H18 H 0 1 N N N 7.271 -11.132 72.488 -1.721 -0.840 0.925 H33 6X4 52 6X4 H6 H19 H 0 1 N N N 4.988 -11.565 73.951 -3.595 -0.409 -1.273 H6 6X4 53 6X4 H7 H20 H 0 1 N N N 5.084 -14.050 73.493 -3.683 -2.224 1.179 H7 6X4 54 6X4 H8 H21 H 0 1 N N N 5.795 -13.319 72.014 -4.911 -2.205 -0.109 H8 6X4 55 6X4 H9 H22 H 0 1 N N N 3.809 -11.497 72.923 -3.169 -2.774 -1.779 H9 6X4 56 6X4 H10 H23 H 0 1 N N N 3.754 -12.544 71.465 -1.940 -2.793 -0.491 H10 6X4 57 6X4 H11 H24 H 0 1 N N N 2.644 -14.294 72.683 -3.172 -4.613 0.657 H11 6X4 58 6X4 H12 H25 H 0 1 N N N 2.861 -13.418 74.236 -4.400 -4.595 -0.631 H12 6X4 59 6X4 H13 H26 H 0 1 N N N 1.547 -11.804 72.124 -2.657 -5.164 -2.300 H13 6X4 60 6X4 H23 H27 H 0 1 N N N 1.098 -12.042 73.846 -1.429 -5.182 -1.012 H23 6X4 61 6X4 HAO1 H28 H 0 0 N N N -0.523 -12.856 72.375 -2.250 -7.369 -1.490 HAO1 6X4 62 6X4 H19 H29 H 0 1 N N N 0.540 -13.869 71.661 -2.659 -6.930 0.045 H19 6X4 63 6X4 H20 H30 H 0 1 N N N 0.132 -14.085 73.227 -3.796 -6.913 -1.148 H20 6X4 64 6X4 H1 H31 H 0 1 N N N 6.959 -12.816 77.090 -6.118 -0.363 -0.328 H1 6X4 65 6X4 H2 H32 H 0 1 N N N 8.367 -14.091 75.012 -6.196 2.141 1.172 H2 6X4 66 6X4 H25 H33 H 0 1 N N N 7.034 -16.146 74.969 -6.119 0.432 2.968 H25 6X4 67 6X4 H26 H34 H 0 1 N N N 5.813 -15.390 76.049 -7.707 1.233 2.916 H26 6X4 68 6X4 H24 H35 H 0 1 N N N 6.052 -14.760 74.384 -7.512 -0.400 2.236 H24 6X4 69 6X4 H22 H36 H 0 1 N N N 8.024 -15.162 79.060 -8.827 2.599 1.536 H22 6X4 70 6X4 H36 H37 H 0 1 N N N 6.915 -14.006 78.402 -9.736 2.269 0.162 H36 6X4 71 # 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 6X4 O6 C18 DOUB N N 1 6X4 C10 C11 SING N N 2 6X4 C10 C9 SING N N 3 6X4 C11 C14 SING N N 4 6X4 C2 C19 SING N N 5 6X4 C18 N6 SING N N 6 6X4 C18 C19 SING N N 7 6X4 N6 C16 SING N N 8 6X4 N2 C8 SING N N 9 6X4 C6 C5 SING N N 10 6X4 C6 C7 SING N N 11 6X4 C9 N4 SING N N 12 6X4 C9 O4 DOUB N N 13 6X4 C8 C7 SING N N 14 6X4 C5 C4 SING N N 15 6X4 C19 O7 SING N N 16 6X4 N4 C4 SING N N 17 6X4 C16 C15 SING N N 18 6X4 C16 C17 SING N N 19 6X4 N5 C14 SING N N 20 6X4 N5 C15 SING N N 21 6X4 C14 C20 SING N N 22 6X4 C15 O5 DOUB N N 23 6X4 C4 C3 SING N N 24 6X4 C20 O2 DOUB N N 25 6X4 C20 O8 SING N N 26 6X4 C13 C1 SING N N 27 6X4 C3 O3 DOUB N N 28 6X4 C3 N1 SING N N 29 6X4 C1 N1 SING N N 30 6X4 C1 C12 SING N N 31 6X4 O1 C12 DOUB N N 32 6X4 C12 N3 SING N N 33 6X4 C19 H32 SING N N 34 6X4 C2 H4 SING N N 35 6X4 C2 H3 SING N N 36 6X4 C2 H5 SING N N 37 6X4 O7 H14 SING N N 38 6X4 N6 H35 SING N N 39 6X4 C16 H28 SING N N 40 6X4 C17 H30 SING N N 41 6X4 C17 H29 SING N N 42 6X4 C17 H31 SING N N 43 6X4 N5 H34 SING N N 44 6X4 C14 H27 SING N N 45 6X4 C11 H18 SING N N 46 6X4 C11 H17 SING N N 47 6X4 C10 H15 SING N N 48 6X4 C10 H16 SING N N 49 6X4 O8 H21 SING N N 50 6X4 N4 H33 SING N N 51 6X4 C4 H6 SING N N 52 6X4 C5 H7 SING N N 53 6X4 C5 H8 SING N N 54 6X4 C6 H9 SING N N 55 6X4 C6 H10 SING N N 56 6X4 C7 H11 SING N N 57 6X4 C7 H12 SING N N 58 6X4 C8 H13 SING N N 59 6X4 C8 H23 SING N N 60 6X4 N2 HAO1 SING N N 61 6X4 N2 H19 SING N N 62 6X4 N2 H20 SING N N 63 6X4 N1 H1 SING N N 64 6X4 C1 H2 SING N N 65 6X4 C13 H25 SING N N 66 6X4 C13 H26 SING N N 67 6X4 C13 H24 SING N N 68 6X4 N3 H22 SING N N 69 6X4 N3 H36 SING N N 70 # 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 6X4 InChI InChI 1.03 "InChI=1S/C20H36N6O8/c1-10(16(22)29)23-19(32)13(6-4-5-9-21)25-15(28)8-7-14(20(33)34)26-17(30)11(2)24-18(31)12(3)27/h10-14,27H,4-9,21H2,1-3H3,(H2,22,29)(H,23,32)(H,24,31)(H,25,28)(H,26,30)(H,33,34)/p+1/t10-,11+,12-,13-,14-/m1/s1" 6X4 InChIKey InChI 1.03 NEROIIRQSNQGCX-XVIXHAIJSA-O 6X4 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](C)C(N)=O)C(O)=O" 6X4 SMILES CACTVS 3.385 "C[CH](O)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)N[CH](CCCC[NH3+])C(=O)N[CH](C)C(N)=O)C(O)=O" 6X4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)CC[C@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](C)O" 6X4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)CCC(C(=O)O)NC(=O)C(C)NC(=O)C(C)O" # 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 6X4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[6-[[(2~{R})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-2-oxidanylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6X4 "Create component" 2015-11-20 EBI 6X4 "Initial release" 2016-10-12 RCSB 6X4 "Modify charge" 2017-03-16 EBI #