data_6HS # _chem_comp.id 6HS _chem_comp.name "(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H36 N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6'-hydroxysisomicin" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 448.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HS _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 4GPW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 6HS C11 C11 C 0 1 N N S -10.484 -6.508 11.805 3.052 -0.769 0.460 C11 6HS 1 6HS C12 C12 C 0 1 N N R -7.558 -7.649 16.250 -0.733 2.944 0.516 C12 6HS 2 6HS C13 C13 C 0 1 N N R -5.108 -9.482 14.485 -2.540 0.249 -1.179 C13 6HS 3 6HS C21 C21 C 0 1 N N R -10.306 -5.372 10.724 3.708 -1.860 1.318 C21 6HS 4 6HS C22 C22 C 0 1 N N N -9.137 -7.579 16.403 0.718 3.428 0.475 C22 6HS 5 6HS C23 C23 C 0 1 N N R -3.675 -9.249 15.041 -4.055 0.029 -1.178 C23 6HS 6 6HS C31 C31 C 0 1 N N N -10.988 -4.058 11.250 4.415 -2.845 0.381 C31 6HS 7 6HS C32 C32 C 0 1 N N S -9.705 -6.539 15.342 1.606 2.444 1.237 C32 6HS 8 6HS C33 C33 C 0 1 N N R -2.957 -8.172 14.120 -4.462 -0.669 0.123 C33 6HS 9 6HS C41 C41 C 0 1 N N N -12.434 -4.348 11.827 5.221 -2.080 -0.633 C41 6HS 10 6HS C42 C42 C 0 1 N N R -9.307 -6.997 13.886 1.511 1.062 0.587 C42 6HS 11 6HS C43 C43 C 0 1 N N R -2.880 -8.746 12.579 -3.683 -1.982 0.249 C43 6HS 12 6HS C51 C51 C 0 1 N N N -12.804 -5.597 12.179 5.021 -0.812 -0.877 C51 6HS 13 6HS C52 C52 C 0 1 N N S -7.735 -7.061 13.755 0.060 0.577 0.629 C52 6HS 14 6HS C53 C53 C 0 1 N N N -4.328 -9.009 12.071 -2.183 -1.685 0.194 C53 6HS 15 6HS C61 C61 C 0 1 N N N -14.202 -5.907 12.729 5.877 -0.141 -1.920 C61 6HS 16 6HS C62 C62 C 0 1 N N S -7.192 -8.123 14.789 -0.828 1.562 -0.134 C62 6HS 17 6HS C83 C83 C 0 1 N N N -2.211 -7.785 11.551 -4.023 -2.652 1.582 C83 6HS 18 6HS C93 C93 C 0 1 N N N -1.422 -6.810 15.595 -6.675 0.211 0.557 C93 6HS 19 6HS N12 N12 N 0 1 N N N -7.051 -8.585 17.200 -1.586 3.889 -0.216 N12 6HS 20 6HS N21 N21 N 0 1 N N N -8.882 -5.153 10.483 4.687 -1.253 2.230 N21 6HS 21 6HS N32 N32 N 0 1 N N N -11.167 -6.476 15.460 2.999 2.909 1.197 N32 6HS 22 6HS N33 N33 N 0 1 N N N -1.564 -7.913 14.638 -5.903 -0.952 0.099 N33 6HS 23 6HS O61 O61 O 0 1 N N N -14.159 -7.142 13.470 5.059 0.267 -3.018 O61 6HS 24 6HS O11 O11 O 0 1 N N N -9.809 -6.074 12.990 2.341 0.142 1.300 O11 6HS 25 6HS O23 O23 O 0 1 N N N -3.777 -8.806 16.390 -4.720 1.290 -1.271 O23 6HS 26 6HS O43 O43 O 0 1 N N N -2.177 -9.976 12.468 -4.038 -2.853 -0.827 O43 6HS 27 6HS O51 O51 O 0 1 N N N -11.923 -6.722 12.055 4.085 -0.072 -0.243 O51 6HS 28 6HS O52 O52 O 0 1 N N N -7.389 -7.466 12.433 -0.028 -0.713 0.022 O52 6HS 29 6HS O53 O53 O 0 1 N N N -5.036 -9.938 13.038 -1.877 -1.008 -1.027 O53 6HS 30 6HS O62 O62 O 0 1 N N N -5.801 -8.202 14.647 -2.183 1.110 -0.095 O62 6HS 31 6HS H1 H1 H 0 1 N N N -10.030 -7.433 11.419 2.365 -1.225 -0.253 H1 6HS 32 6HS H2 H2 H 0 1 N N N -7.138 -6.646 16.418 -1.066 2.882 1.553 H2 6HS 33 6HS H3 H3 H 0 1 N N N -5.602 -10.258 15.088 -2.239 0.708 -2.121 H3 6HS 34 6HS H4 H4 H 0 1 N N N -10.807 -5.685 9.796 2.944 -2.384 1.894 H4 6HS 35 6HS H5 H5 H 0 1 N N N -9.396 -7.250 17.420 1.050 3.491 -0.561 H5 6HS 36 6HS H6 H6 H 0 1 N N N -9.572 -8.572 16.217 0.785 4.413 0.938 H6 6HS 37 6HS H7 H7 H 0 1 N N N -3.111 -10.192 14.981 -4.333 -0.593 -2.029 H7 6HS 38 6HS H8 H8 H 0 1 N N N -10.365 -3.626 12.047 5.076 -3.488 0.962 H8 6HS 39 6HS H9 H9 H 0 1 N N N -11.071 -3.341 10.420 3.672 -3.456 -0.132 H9 6HS 40 6HS H10 H10 H 0 1 N N N -9.261 -5.552 15.540 1.274 2.382 2.274 H10 6HS 41 6HS H11 H11 H 0 1 N N N -3.545 -7.243 14.120 -4.231 -0.024 0.971 H11 6HS 42 6HS H12 H12 H 0 1 N N N -13.135 -3.534 11.940 5.996 -2.599 -1.179 H12 6HS 43 6HS H13 H13 H 0 1 N N N -9.718 -8.001 13.706 1.844 1.124 -0.449 H13 6HS 44 6HS H14 H14 H 0 1 N N N -7.312 -6.074 13.995 -0.272 0.515 1.665 H14 6HS 45 6HS H15 H15 H 0 1 N N N -4.875 -8.056 12.009 -1.906 -1.054 1.038 H15 6HS 46 6HS H16 H16 H 0 1 N N N -4.289 -9.475 11.075 -1.625 -2.620 0.240 H16 6HS 47 6HS H17 H17 H 0 1 N N N -14.525 -5.091 13.393 6.363 0.732 -1.484 H17 6HS 48 6HS H18 H18 H 0 1 N N N -14.912 -6.004 11.894 6.635 -0.840 -2.273 H18 6HS 49 6HS H19 H19 H 0 1 N N N -7.674 -9.092 14.595 -0.495 1.624 -1.170 H19 6HS 50 6HS H20 H20 H 0 1 N N N -1.180 -7.568 11.868 -5.093 -2.858 1.623 H20 6HS 51 6HS H21 H21 H 0 1 N N N -2.197 -8.261 10.559 -3.469 -3.586 1.671 H21 6HS 52 6HS H22 H22 H 0 1 N N N -2.784 -6.847 11.499 -3.750 -1.988 2.402 H22 6HS 53 6HS H23 H23 H 0 1 N N N -0.368 -6.720 15.898 -6.385 0.461 1.577 H23 6HS 54 6HS H24 H24 H 0 1 N N N -1.749 -5.871 15.124 -6.475 1.060 -0.097 H24 6HS 55 6HS H25 H25 H 0 1 N N N -2.042 -7.011 16.481 -7.739 -0.026 0.529 H25 6HS 56 6HS H26 H26 H 0 1 N N N -7.284 -8.282 18.124 -1.541 4.810 0.194 H26 6HS 57 6HS H27 H27 H 0 1 N N N -7.456 -9.484 17.031 -1.339 3.917 -1.194 H27 6HS 58 6HS H29 H29 H 0 1 N N N -8.466 -5.999 10.149 5.145 -1.956 2.789 H29 6HS 59 6HS H30 H30 H 0 1 N N N -8.767 -4.433 9.799 5.360 -0.701 1.720 H30 6HS 60 6HS H32 H32 H 0 1 N N N -11.415 -6.185 16.384 3.088 3.820 1.621 H32 6HS 61 6HS H33 H33 H 0 1 N N N -11.527 -5.820 14.797 3.615 2.243 1.639 H33 6HS 62 6HS H35 H35 H 0 1 N N N -1.245 -8.748 15.086 -6.199 -1.244 -0.820 H35 6HS 63 6HS H37 H37 H 0 1 N N N -15.024 -7.337 13.812 5.545 0.708 -3.728 H37 6HS 64 6HS H38 H38 H 0 1 N N N -4.210 -9.472 16.911 -4.505 1.791 -2.071 H38 6HS 65 6HS H39 H39 H 0 1 N N N -2.544 -10.607 13.076 -3.581 -3.705 -0.811 H39 6HS 66 6HS H40 H40 H 0 1 N N N -6.443 -7.506 12.351 0.453 -1.405 0.496 H40 6HS 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 6HS N21 C21 SING N N 1 6HS C21 C31 SING N N 2 6HS C21 C11 SING N N 3 6HS C31 C41 SING N N 4 6HS C83 C43 SING N N 5 6HS C11 O51 SING N N 6 6HS C11 O11 SING N N 7 6HS C41 C51 DOUB N N 8 6HS O51 C51 SING N N 9 6HS C53 C43 SING N N 10 6HS C53 O53 SING N N 11 6HS C51 C61 SING N N 12 6HS O52 C52 SING N N 13 6HS O43 C43 SING N N 14 6HS C43 C33 SING N N 15 6HS C61 O61 SING N N 16 6HS O11 C42 SING N N 17 6HS O53 C13 SING N N 18 6HS C52 C42 SING N N 19 6HS C52 C62 SING N N 20 6HS C42 C32 SING N N 21 6HS C33 N33 SING N N 22 6HS C33 C23 SING N N 23 6HS C13 O62 SING N N 24 6HS C13 C23 SING N N 25 6HS N33 C93 SING N N 26 6HS O62 C62 SING N N 27 6HS C62 C12 SING N N 28 6HS C23 O23 SING N N 29 6HS C32 N32 SING N N 30 6HS C32 C22 SING N N 31 6HS C12 C22 SING N N 32 6HS C12 N12 SING N N 33 6HS C11 H1 SING N N 34 6HS C12 H2 SING N N 35 6HS C13 H3 SING N N 36 6HS C21 H4 SING N N 37 6HS C22 H5 SING N N 38 6HS C22 H6 SING N N 39 6HS C23 H7 SING N N 40 6HS C31 H8 SING N N 41 6HS C31 H9 SING N N 42 6HS C32 H10 SING N N 43 6HS C33 H11 SING N N 44 6HS C41 H12 SING N N 45 6HS C42 H13 SING N N 46 6HS C52 H14 SING N N 47 6HS C53 H15 SING N N 48 6HS C53 H16 SING N N 49 6HS C61 H17 SING N N 50 6HS C61 H18 SING N N 51 6HS C62 H19 SING N N 52 6HS C83 H20 SING N N 53 6HS C83 H21 SING N N 54 6HS C83 H22 SING N N 55 6HS C93 H23 SING N N 56 6HS C93 H24 SING N N 57 6HS C93 H25 SING N N 58 6HS N12 H26 SING N N 59 6HS N12 H27 SING N N 60 6HS N21 H29 SING N N 61 6HS N21 H30 SING N N 62 6HS N32 H32 SING N N 63 6HS N32 H33 SING N N 64 6HS N33 H35 SING N N 65 6HS O61 H37 SING N N 66 6HS O23 H38 SING N N 67 6HS O43 H39 SING N N 68 6HS O52 H40 SING N N 69 # # 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 6HS SMILES ACDLabs 12.01 "O(C2C(O)C(OC1OC(=CCC1N)CO)C(N)CC2N)C3OCC(O)(C(NC)C3O)C" 6HS InChI InChI 1.03 "InChI=1S/C19H36N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,9-18,23-27H,4-7,20-22H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1" 6HS InChIKey InChI 1.03 IZDCJSIPHXBXBL-YFMIWBNJSA-N 6HS SMILES_CANONICAL CACTVS 3.370 "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CO)[C@@H]2O" 6HS SMILES CACTVS 3.370 "CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CO)[CH]2O" 6HS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CO)N)N)N)O" 6HS SMILES "OpenEye OEToolkits" 1.7.6 "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CO)N)N)N)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 6HS "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" 6HS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-bis(azanyl)-3-[[(2S,3R)-3-azanyl-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6HS "Create component" 2012-09-03 PDBJ 6HS "Initial release" 2013-04-03 RCSB 6HS "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6HS _pdbx_chem_comp_synonyms.name "6'-hydroxysisomicin" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##