data_MT5 # _chem_comp.id MT5 _chem_comp.name "N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIMIDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H30 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2009-03-23 _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 316.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MT5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2WCG _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 MT5 C1 C1 C 0 1 N N N ? ? ? 9.998 -0.832 0.259 C1 MT5 1 MT5 C2 C2 C 0 1 N N N ? ? ? 8.828 0.152 0.321 C2 MT5 2 MT5 C3 C3 C 0 1 N N N ? ? ? 7.513 -0.605 0.121 C3 MT5 3 MT5 C4 C4 C 0 1 N N N ? ? ? 6.344 0.380 0.183 C4 MT5 4 MT5 C5 C5 C 0 1 N N N ? ? ? 5.029 -0.377 -0.017 C5 MT5 5 MT5 C6 C6 C 0 1 N N N ? ? ? 3.859 0.607 0.044 C6 MT5 6 MT5 C7 C7 C 0 1 N N N ? ? ? 2.545 -0.150 -0.156 C7 MT5 7 MT5 C8 C8 C 0 1 N N N ? ? ? 1.375 0.835 -0.094 C8 MT5 8 MT5 N9 N9 N 1 1 N N N -24.514 -17.011 -38.332 0.116 0.110 -0.285 N9 MT5 9 MT5 C10 C10 C 0 1 N N N -24.303 -16.589 -39.589 -1.016 0.756 -0.270 C10 MT5 10 MT5 N11 N11 N 0 1 N N N -23.454 -15.618 -39.986 -1.118 2.109 -0.082 N11 MT5 11 MT5 C12 C12 C 0 1 N N N -23.507 -15.448 -41.437 -2.530 2.504 -0.194 C12 MT5 12 MT5 C13 C13 C 0 1 N N R -24.541 -16.503 -41.866 -3.267 1.204 -0.545 C13 MT5 13 MT5 N14 N14 N 0 1 N N N -24.976 -17.148 -40.648 -2.228 0.160 -0.445 N14 MT5 14 MT5 C15 C15 C 0 1 N N R -25.960 -18.157 -40.651 -2.539 -1.276 -0.480 C15 MT5 15 MT5 O16 O16 O 0 1 N N N -25.676 -19.389 -40.145 -2.982 -1.646 -1.787 O16 MT5 16 MT5 C17 C17 C 0 1 N N R -26.827 -18.254 -41.900 -3.656 -1.529 0.543 C17 MT5 17 MT5 O18 O18 O 0 1 N N N -26.957 -19.575 -42.477 -4.128 -2.871 0.409 O18 MT5 18 MT5 C19 C19 C 0 1 N N S -26.485 -17.257 -43.014 -4.810 -0.556 0.297 C19 MT5 19 MT5 O20 O20 O 0 1 N N N -27.715 -16.829 -43.532 -5.870 -0.840 1.213 O20 MT5 20 MT5 C21 C21 C 0 1 N N R -25.796 -16.012 -42.465 -4.340 0.891 0.502 C21 MT5 21 MT5 O22 O22 O 0 1 N N N -25.483 -15.060 -43.437 -5.447 1.780 0.333 O22 MT5 22 MT5 H11 H11 H 0 1 N N N -22.869 -15.088 -39.372 -0.378 2.710 0.097 H11 MT5 23 MT5 H121 H121 H 0 0 N N N -23.821 -14.432 -41.717 -2.891 2.901 0.754 H121 MT5 24 MT5 H122 H122 H 0 0 N N N -22.529 -15.577 -41.924 -2.657 3.239 -0.989 H122 MT5 25 MT5 H13 H13 H 0 1 N N N -24.031 -17.112 -42.627 -3.685 1.246 -1.551 H13 MT5 26 MT5 H21 H21 H 0 1 N N N -26.472 -15.505 -41.760 -3.922 1.011 1.501 H21 MT5 27 MT5 H17 H17 H 0 1 N N N -27.803 -17.977 -41.476 -3.266 -1.380 1.550 H17 MT5 28 MT5 H18 H18 H 0 1 N N N -26.985 -19.506 -43.424 -3.449 -3.543 0.555 H18 MT5 29 MT5 H19 H19 H 0 1 N N N -25.822 -17.739 -43.747 -5.173 -0.678 -0.723 H19 MT5 30 MT5 H20 H20 H 0 1 N N N -28.341 -16.732 -42.824 -6.227 -1.735 1.136 H20 MT5 31 MT5 H22 H22 H 0 1 N N N -25.412 -14.204 -43.031 -6.165 1.638 0.965 H22 MT5 32 MT5 H1 H1 H 0 1 N N N ? ? ? 10.934 -0.293 0.402 H1 MT5 33 MT5 H2 H2 H 0 1 N N N ? ? ? 9.885 -1.580 1.045 H2 MT5 34 MT5 H3 H3 H 0 1 N N N ? ? ? 10.007 -1.326 -0.713 H3 MT5 35 MT5 H9 H9 H 0 1 N N N -25.211 -17.711 -38.177 0.126 -0.850 -0.424 H9 MT5 36 MT5 H23 H23 H 0 1 N N N ? ? ? 8.819 0.645 1.293 H23 MT5 37 MT5 H24 H24 H 0 1 N N N ? ? ? 8.940 0.899 -0.465 H24 MT5 38 MT5 H31 H31 H 0 1 N N N ? ? ? 7.522 -1.098 -0.851 H31 MT5 39 MT5 H32 H32 H 0 1 N N N ? ? ? 7.401 -1.352 0.907 H32 MT5 40 MT5 H41 H41 H 0 1 N N N ? ? ? 6.335 0.873 1.155 H41 MT5 41 MT5 H42 H42 H 0 1 N N N ? ? ? 6.456 1.127 -0.603 H42 MT5 42 MT5 H51 H51 H 0 1 N N N ? ? ? 5.038 -0.870 -0.989 H51 MT5 43 MT5 H52 H52 H 0 1 N N N ? ? ? 4.917 -1.125 0.768 H52 MT5 44 MT5 H61 H61 H 0 1 N N N ? ? ? 3.851 1.100 1.016 H61 MT5 45 MT5 H62 H62 H 0 1 N N N ? ? ? 3.972 1.354 -0.741 H62 MT5 46 MT5 H71 H71 H 0 1 N N N ? ? ? 2.554 -0.643 -1.128 H71 MT5 47 MT5 H72 H72 H 0 1 N N N ? ? ? 2.433 -0.897 0.630 H72 MT5 48 MT5 H81 H81 H 0 1 N N N ? ? ? 1.366 1.328 0.878 H81 MT5 49 MT5 H82 H82 H 0 1 N N N ? ? ? 1.487 1.582 -0.879 H82 MT5 50 MT5 H15 H15 H 0 1 N N N -26.565 -17.705 -39.852 -1.653 -1.853 -0.212 H15 MT5 51 MT5 H16 H16 H 0 1 N N N -25.610 -20.016 -40.856 -3.203 -2.583 -1.877 H16 MT5 52 # 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 MT5 C3 H32 SING N N 1 MT5 C4 H41 SING N N 2 MT5 C4 H42 SING N N 3 MT5 C5 H51 SING N N 4 MT5 C5 H52 SING N N 5 MT5 C6 H61 SING N N 6 MT5 C6 H62 SING N N 7 MT5 C7 H71 SING N N 8 MT5 C7 H72 SING N N 9 MT5 C8 H81 SING N N 10 MT5 C8 H82 SING N N 11 MT5 C15 H15 SING N N 12 MT5 O16 H16 SING N N 13 MT5 C1 C2 SING N N 14 MT5 C2 C3 SING N N 15 MT5 C3 C4 SING N N 16 MT5 C4 C5 SING N N 17 MT5 C5 C6 SING N N 18 MT5 C6 C7 SING N N 19 MT5 C7 C8 SING N N 20 MT5 C8 N9 SING N N 21 MT5 N9 C10 DOUB N N 22 MT5 C10 N11 SING N N 23 MT5 N11 C12 SING N N 24 MT5 C12 C13 SING N N 25 MT5 C10 N14 SING N N 26 MT5 C13 N14 SING N N 27 MT5 N14 C15 SING N N 28 MT5 C15 O16 SING N N 29 MT5 C15 C17 SING N N 30 MT5 C17 O18 SING N N 31 MT5 C17 C19 SING N N 32 MT5 C19 O20 SING N N 33 MT5 C13 C21 SING N N 34 MT5 C19 C21 SING N N 35 MT5 C21 O22 SING N N 36 MT5 N11 H11 SING N N 37 MT5 C12 H121 SING N N 38 MT5 C12 H122 SING N N 39 MT5 C13 H13 SING N N 40 MT5 C21 H21 SING N N 41 MT5 C17 H17 SING N N 42 MT5 O18 H18 SING N N 43 MT5 C19 H19 SING N N 44 MT5 O20 H20 SING N N 45 MT5 O22 H22 SING N N 46 MT5 C1 H1 SING N N 47 MT5 C1 H2 SING N N 48 MT5 C1 H3 SING N N 49 MT5 N9 H9 SING N N 50 MT5 C2 H23 SING N N 51 MT5 C2 H24 SING N N 52 MT5 C3 H31 SING N N 53 # 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 MT5 SMILES ACDLabs 10.04 "OC2C1N(C(/NC1)=[NH+]\CCCCCCCC)C(O)C(O)C2O" MT5 SMILES_CANONICAL CACTVS 3.352 "CCCCCCCC[NH+]=C1NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12" MT5 SMILES CACTVS 3.352 "CCCCCCCC[NH+]=C1NC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12" MT5 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCCCCCC\[NH+]=C\1/NC[C@H]2N1[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O" MT5 SMILES "OpenEye OEToolkits" 1.6.1 "CCCCCCCC[NH+]=C1NCC2N1C(C(C(C2O)O)O)O" MT5 InChI InChI 1.03 "InChI=1S/C15H29N3O4/c1-2-3-4-5-6-7-8-16-15-17-9-10-11(19)12(20)13(21)14(22)18(10)15/h10-14,19-22H,2-9H2,1H3,(H,16,17)/p+1/t10-,11-,12+,13-,14-/m1/s1" MT5 InChIKey InChI 1.03 DGGJYTDCPYQDLL-RKQHYHRCSA-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 MT5 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(3E,5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxyhexahydroimidazo[1,5-a]pyridin-3(2H)-ylidene]octan-1-aminium" MT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(E)-[(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-imidazo[5,1-f]pyridin-3-ylidene]-octyl-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 MT5 "Create component" 2009-03-23 EBI MT5 "Modify descriptor" 2011-06-04 RCSB MT5 "Modify linking type" 2011-06-16 EBI MT5 "Modify internal type" 2011-06-16 EBI MT5 "Modify model coordinates code" 2011-06-16 EBI MT5 "Other modification" 2011-06-16 EBI #