data_DVM # _chem_comp.id DVM _chem_comp.name acetylsisomicin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H39 N5 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-09 _chem_comp.pdbx_modified_date 2021-03-13 _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 489.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVM _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 6BC2 _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 DVM C13 C1 C 0 1 N N R -20.273 3.180 73.929 -3.172 0.658 -0.968 C13 DVM 1 DVM N21 N1 N 0 1 N N N -15.278 -0.991 72.819 4.812 -1.212 2.192 N21 DVM 2 DVM C22 C2 C 0 1 N N N -20.648 -0.112 70.670 0.786 2.792 -0.805 C22 DVM 3 DVM C23 C3 C 0 1 N N R -20.258 4.680 73.640 -4.595 0.706 -0.407 C23 DVM 4 DVM C42 C4 C 0 1 N N R -18.674 -0.933 72.004 1.521 0.634 0.216 C42 DVM 5 DVM C C5 C 0 1 N N N -18.686 -2.814 69.119 3.746 3.557 0.100 C DVM 6 DVM O O1 O 0 1 N N N -19.008 -3.900 68.614 3.156 4.373 0.775 O DVM 7 DVM CH3 C6 C 0 1 N N N -17.354 -2.172 68.862 5.161 3.828 -0.345 CH3 DVM 8 DVM C11 C7 C 0 1 N N S -17.149 -2.328 73.056 2.791 -1.314 0.799 C11 DVM 9 DVM C12 C8 C 0 1 N N R -20.447 1.321 71.275 -0.650 2.517 -0.354 C12 DVM 10 DVM C21 C9 C 0 1 N N R -15.862 -2.305 73.332 3.563 -1.950 1.963 C21 DVM 11 DVM C31 C10 C 0 1 N N N -15.018 -3.578 72.673 3.882 -3.402 1.588 C31 DVM 12 DVM C32 C11 C 0 1 N N S -19.292 -0.901 70.574 1.763 2.144 0.178 C32 DVM 13 DVM C33 C12 C 0 1 N N R -18.836 5.124 73.574 -4.816 -0.502 0.508 C33 DVM 14 DVM C41 C13 C 0 1 N N N -15.475 -4.758 73.160 4.431 -3.448 0.188 C41 DVM 15 DVM C43 C14 C 0 1 N N R -18.113 4.879 74.855 -4.547 -1.785 -0.284 C43 DVM 16 DVM C51 C15 C 0 1 N N N -16.959 -4.584 73.594 4.284 -2.461 -0.657 C51 DVM 17 DVM C52 C16 C 0 1 N N R -18.554 0.489 72.650 0.085 0.359 0.668 C52 DVM 18 DVM C53 C17 C 0 1 N N N -18.324 3.455 75.429 -3.125 -1.737 -0.850 C53 DVM 19 DVM C61 C18 C 0 1 N N N -17.512 -5.180 74.841 4.864 -2.612 -2.040 C61 DVM 20 DVM C62 C19 C 0 1 N N S -19.830 1.285 72.616 -0.892 1.007 -0.316 C62 DVM 21 DVM C83 C20 C 0 1 N N N -16.584 5.059 74.610 -4.689 -2.996 0.640 C83 DVM 22 DVM C93 C21 C 0 1 N N N -18.188 6.789 71.912 -6.348 0.342 2.183 C93 DVM 23 DVM N12 N2 N 0 1 N N N -21.765 1.974 71.358 -1.587 3.139 -1.298 N12 DVM 24 DVM N32 N3 N 0 1 N N N -19.629 -2.161 69.988 3.138 2.407 -0.254 N32 DVM 25 DVM N33 N4 N 0 1 N N N -18.790 6.611 73.238 -6.203 -0.506 0.992 N33 DVM 26 DVM N61 N5 N 0 1 N N N -18.912 -4.725 75.022 3.777 -2.628 -3.027 N61 DVM 27 DVM O11 O2 O 0 1 N N N -17.401 -1.487 71.889 2.433 0.028 1.135 O11 DVM 28 DVM O23 O3 O 0 1 N N N -20.875 4.888 72.372 -4.774 1.911 0.340 O23 DVM 29 DVM O43 O4 O 0 1 N N N -18.545 5.849 75.809 -5.485 -1.889 -1.357 O43 DVM 30 DVM O51 O5 O 0 1 N N N -17.748 -3.783 72.766 3.638 -1.314 -0.354 O51 DVM 31 DVM O52 O6 O 0 1 N N N -18.143 0.381 73.991 -0.141 -1.052 0.703 O52 DVM 32 DVM O53 O7 O 0 1 N N N -19.706 2.920 75.277 -2.978 -0.573 -1.666 O53 DVM 33 DVM O62 O8 O 0 1 N N N -19.455 2.653 72.988 -2.233 0.750 0.106 O62 DVM 34 DVM H1 H1 H 0 1 N N N -21.301 2.795 73.861 -3.023 1.492 -1.653 H1 DVM 35 DVM H2 H2 H 0 1 N N N -15.784 -0.224 73.214 5.336 -1.615 2.955 H2 DVM 36 DVM H3 H3 H 0 1 N N N -14.316 -0.928 73.085 5.369 -1.173 1.352 H3 DVM 37 DVM H5 H5 H 0 1 N N N -21.076 -0.016 69.661 0.941 2.374 -1.800 H5 DVM 38 DVM H6 H6 H 0 1 N N N -21.343 -0.675 71.311 0.959 3.868 -0.832 H6 DVM 39 DVM H7 H7 H 0 1 N N N -20.790 5.219 74.437 -5.312 0.677 -1.227 H7 DVM 40 DVM H8 H8 H 0 1 N N N -19.314 -1.554 72.648 1.676 0.215 -0.778 H8 DVM 41 DVM H9 H9 H 0 1 N N N -16.764 -2.809 68.187 5.147 4.343 -1.305 H9 DVM 42 DVM H10 H10 H 0 1 N N N -17.506 -1.187 68.397 5.661 4.452 0.396 H10 DVM 43 DVM H11 H11 H 0 1 N N N -16.816 -2.050 69.814 5.697 2.884 -0.446 H11 DVM 44 DVM H12 H12 H 0 1 N N N -17.723 -1.919 73.900 1.891 -1.894 0.594 H12 DVM 45 DVM H13 H13 H 0 1 N N N -19.800 1.892 70.593 -0.805 2.935 0.641 H13 DVM 46 DVM H14 H14 H 0 1 N N N -15.693 -2.349 74.418 2.952 -1.929 2.865 H14 DVM 47 DVM H15 H15 H 0 1 N N N -13.952 -3.473 72.923 4.621 -3.802 2.281 H15 DVM 48 DVM H16 H16 H 0 1 N N N -15.141 -3.566 71.580 2.972 -3.999 1.641 H16 DVM 49 DVM H17 H17 H 0 1 N N N -18.613 -0.343 69.912 1.608 2.562 1.173 H17 DVM 50 DVM H18 H18 H 0 1 N N N -18.329 4.571 72.769 -4.133 -0.447 1.356 H18 DVM 51 DVM H19 H19 H 0 1 N N N -14.902 -5.670 73.235 4.967 -4.329 -0.131 H19 DVM 52 DVM H22 H22 H 0 1 N N N -17.793 1.043 72.080 -0.070 0.777 1.662 H22 DVM 53 DVM H23 H23 H 0 1 N N N -17.634 2.772 74.913 -2.408 -1.698 -0.030 H23 DVM 54 DVM H24 H24 H 0 1 N N N -18.082 3.479 76.502 -2.943 -2.628 -1.451 H24 DVM 55 DVM H25 H25 H 0 1 N N N -17.489 -6.277 74.766 5.530 -1.774 -2.247 H25 DVM 56 DVM H26 H26 H 0 1 N N N -16.907 -4.859 75.702 5.424 -3.545 -2.099 H26 DVM 57 DVM H27 H27 H 0 1 N N N -20.542 0.874 73.347 -0.737 0.589 -1.310 H27 DVM 58 DVM H28 H28 H 0 1 N N N -16.038 4.881 75.548 -5.699 -3.027 1.046 H28 DVM 59 DVM H29 H29 H 0 1 N N N -16.248 4.340 73.848 -4.497 -3.909 0.075 H29 DVM 60 DVM H30 H30 H 0 1 N N N -16.387 6.083 74.260 -3.971 -2.917 1.456 H30 DVM 61 DVM H31 H31 H 0 1 N N N -18.153 7.860 71.666 -7.384 0.322 2.520 H31 DVM 62 DVM H32 H32 H 0 1 N N N -17.167 6.380 71.915 -5.700 -0.032 2.976 H32 DVM 63 DVM H33 H33 H 0 1 N N N -18.793 6.260 71.161 -6.066 1.366 1.937 H33 DVM 64 DVM H34 H34 H 0 1 N N N -21.659 2.891 71.742 -1.448 4.138 -1.342 H34 DVM 65 DVM H35 H35 H 0 1 N N N -22.163 2.040 70.443 -1.508 2.723 -2.214 H35 DVM 66 DVM H37 H37 H 0 1 N N N -20.514 -2.585 70.181 3.610 1.755 -0.794 H37 DVM 67 DVM H38 H38 H 0 1 N N N -18.241 7.091 73.922 -6.520 -1.446 1.177 H38 DVM 68 DVM H40 H40 H 0 1 N N N -19.287 -5.124 75.859 3.203 -1.802 -2.948 H40 DVM 69 DVM H41 H41 H 0 1 N N N -18.932 -3.728 75.090 4.140 -2.728 -3.963 H41 DVM 70 DVM H43 H43 H 0 1 N N N -21.781 4.606 72.410 -4.644 2.718 -0.177 H43 DVM 71 DVM H44 H44 H 0 1 N N N -18.093 5.707 76.633 -5.372 -2.680 -1.903 H44 DVM 72 DVM H45 H45 H 0 1 N N N -18.074 1.248 74.372 -0.997 -1.304 1.076 H45 DVM 73 # # 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 DVM O C DOUB N N 1 DVM CH3 C SING N N 2 DVM C N32 SING N N 3 DVM N32 C32 SING N N 4 DVM C32 C22 SING N N 5 DVM C32 C42 SING N N 6 DVM C22 C12 SING N N 7 DVM C12 N12 SING N N 8 DVM C12 C62 SING N N 9 DVM O11 C42 SING N N 10 DVM O11 C11 SING N N 11 DVM C93 N33 SING N N 12 DVM C42 C52 SING N N 13 DVM O23 C23 SING N N 14 DVM C62 C52 SING N N 15 DVM C62 O62 SING N N 16 DVM C52 O52 SING N N 17 DVM C31 C41 SING N N 18 DVM C31 C21 SING N N 19 DVM O51 C11 SING N N 20 DVM O51 C51 SING N N 21 DVM N21 C21 SING N N 22 DVM O62 C13 SING N N 23 DVM C11 C21 SING N N 24 DVM C41 C51 DOUB N N 25 DVM N33 C33 SING N N 26 DVM C33 C23 SING N N 27 DVM C33 C43 SING N N 28 DVM C51 C61 SING N N 29 DVM C23 C13 SING N N 30 DVM C13 O53 SING N N 31 DVM C83 C43 SING N N 32 DVM C61 N61 SING N N 33 DVM C43 C53 SING N N 34 DVM C43 O43 SING N N 35 DVM O53 C53 SING N N 36 DVM C13 H1 SING N N 37 DVM N21 H2 SING N N 38 DVM N21 H3 SING N N 39 DVM C22 H5 SING N N 40 DVM C22 H6 SING N N 41 DVM C23 H7 SING N N 42 DVM C42 H8 SING N N 43 DVM CH3 H9 SING N N 44 DVM CH3 H10 SING N N 45 DVM CH3 H11 SING N N 46 DVM C11 H12 SING N N 47 DVM C12 H13 SING N N 48 DVM C21 H14 SING N N 49 DVM C31 H15 SING N N 50 DVM C31 H16 SING N N 51 DVM C32 H17 SING N N 52 DVM C33 H18 SING N N 53 DVM C41 H19 SING N N 54 DVM C52 H22 SING N N 55 DVM C53 H23 SING N N 56 DVM C53 H24 SING N N 57 DVM C61 H25 SING N N 58 DVM C61 H26 SING N N 59 DVM C62 H27 SING N N 60 DVM C83 H28 SING N N 61 DVM C83 H29 SING N N 62 DVM C83 H30 SING N N 63 DVM C93 H31 SING N N 64 DVM C93 H32 SING N N 65 DVM C93 H33 SING N N 66 DVM N12 H34 SING N N 67 DVM N12 H35 SING N N 68 DVM N32 H37 SING N N 69 DVM N33 H38 SING N N 70 DVM N61 H40 SING N N 71 DVM N61 H41 SING N N 72 DVM O23 H43 SING N N 73 DVM O43 H44 SING N N 74 DVM O52 H45 SING N N 75 # # 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 DVM SMILES ACDLabs 12.01 "C1(OCC(C(C1O)NC)(O)C)OC2C(CC(C(C2O)OC3C(N)CC=C(CN)O3)NC(=O)C)N" DVM InChI InChI 1.03 "InChI=1S/C21H39N5O8/c1-9(27)26-13-6-12(24)16(33-20-15(29)18(25-3)21(2,30)8-31-20)14(28)17(13)34-19-11(23)5-4-10(7-22)32-19/h4,11-20,25,28-30H,5-8,22-24H2,1-3H3,(H,26,27)/t11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+/m1/s1" DVM InChIKey InChI 1.03 OBNIYNLDNPJJOU-IMHCYBRXSA-N DVM SMILES_CANONICAL CACTVS 3.385 "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](NC(C)=O)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O" DVM SMILES CACTVS 3.385 "CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](NC(C)=O)[CH](O[CH]3OC(=CC[CH]3N)CN)[CH]2O" DVM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@H](CC=C(O2)CN)N)O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N" DVM SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1CC(C(C(C1OC2C(CC=C(O2)CN)N)O)OC3C(C(C(CO3)(C)O)NC)O)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 DVM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide" DVM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-[[(2~{S},3~{R})-6-(aminomethyl)-3-azanyl-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-5-azanyl-4-[(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DVM "Create component" 2017-11-09 RCSB DVM "Initial release" 2018-02-28 RCSB DVM "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DVM _pdbx_chem_comp_synonyms.name "N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##