data_AB6 # _chem_comp.id AB6 _chem_comp.name "(2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H44 N6 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-05 _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 524.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AB6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F4U _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 AB6 C11 C11 C 0 1 N N S 37.887 9.183 5.380 -3.803 -1.224 0.427 C11 AB6 1 AB6 C12 C12 C 0 1 N N R 42.020 5.598 6.132 0.689 1.177 -0.491 C12 AB6 2 AB6 C21 C21 C 0 1 N N R 36.421 8.899 4.928 -4.884 -2.131 -0.166 C21 AB6 3 AB6 C22 C22 C 0 1 N N N 42.233 6.695 5.030 -0.483 2.090 -0.124 C22 AB6 4 AB6 C23 C23 C 0 1 N N N 43.831 3.590 6.221 2.607 2.670 -0.654 C23 AB6 5 AB6 C24 C24 C 0 1 N N R 44.909 3.748 7.247 3.885 3.247 -0.102 C24 AB6 6 AB6 C25 C25 C 0 1 N N N 45.721 2.448 7.255 4.946 2.147 -0.018 C25 AB6 7 AB6 C26 C26 C 0 1 N N N 46.725 2.291 8.412 6.202 2.701 0.657 C26 AB6 8 AB6 C29 C29 C 0 1 N N N 41.108 4.434 9.426 1.684 -2.015 0.821 C29 AB6 9 AB6 C30 C30 C 0 1 N N N 39.840 4.601 10.250 2.845 -2.964 0.515 C30 AB6 10 AB6 C31 C31 C 0 1 N N R 36.346 8.996 3.368 -5.949 -1.264 -0.843 C31 AB6 11 AB6 C32 C32 C 0 1 N N S 40.891 7.136 4.411 -1.781 1.505 -0.684 C32 AB6 12 AB6 C33 C33 C 0 1 N N N 36.877 4.553 10.638 6.521 -2.450 0.188 C33 AB6 13 AB6 C34 C34 C 0 1 N N N 35.513 4.659 11.384 7.633 -3.454 -0.123 C34 AB6 14 AB6 O11 O11 O 0 1 N N N 38.721 8.104 4.816 -3.224 -0.433 -0.612 O11 AB6 15 AB6 N21 N21 N 0 1 N N N 35.933 7.582 5.377 -4.280 -3.031 -1.157 N21 AB6 16 AB6 O31 O31 O 0 1 N N N 35.025 8.733 2.902 -7.039 -2.083 -1.271 O31 AB6 17 AB6 C41 C41 C 0 1 N N S 36.821 10.402 2.950 -6.451 -0.227 0.169 C41 AB6 18 AB6 O41 O41 O 0 1 N N N 36.798 10.588 1.537 -7.337 0.687 -0.481 O41 AB6 19 AB6 C51 C51 C 0 1 N N R 38.242 10.679 3.473 -5.253 0.537 0.736 C51 AB6 20 AB6 O51 O51 O 0 1 N N N 38.313 10.486 4.890 -4.379 -0.367 1.410 O51 AB6 21 AB6 C61 C61 C 0 1 N N N 38.696 12.077 3.148 -5.748 1.597 1.723 C61 AB6 22 AB6 O61 O61 O 0 1 N N N 39.973 12.290 3.616 -4.645 2.393 2.160 O61 AB6 23 AB6 N12 N12 N 0 1 N N N 43.304 5.204 6.773 1.931 1.737 0.046 N12 AB6 24 AB6 N32 N32 N 0 1 N N N 41.085 8.187 3.420 -2.906 2.381 -0.331 N32 AB6 25 AB6 C42 C42 C 0 1 N N R 39.961 7.662 5.486 -2.012 0.114 -0.089 C42 AB6 26 AB6 C52 C52 C 0 1 N N R 39.708 6.540 6.573 -0.840 -0.799 -0.456 C52 AB6 27 AB6 O52 O52 O 0 1 N N N 38.824 7.080 7.605 -1.056 -2.098 0.099 O52 AB6 28 AB6 C62 C62 C 0 1 N N S 41.082 6.125 7.200 0.458 -0.214 0.104 C62 AB6 29 AB6 O62 O62 O 0 1 N N N 40.935 5.136 8.177 1.552 -1.066 -0.239 O62 AB6 30 AB6 N31 N31 N 0 1 N N N 39.051 3.362 10.403 4.105 -2.209 0.509 N31 AB6 31 AB6 C35 C35 C 0 1 N N N 37.770 3.395 11.155 5.173 -3.173 0.210 C35 AB6 32 AB6 N35 N35 N 0 1 N N N 34.660 5.754 10.832 8.928 -2.760 -0.144 N35 AB6 33 AB6 O36 O36 O 0 1 N N N 43.473 2.852 5.522 2.186 3.046 -1.728 O36 AB6 34 AB6 N27 N27 N 0 1 N N N 47.414 1.008 8.260 7.221 1.646 0.738 N27 AB6 35 AB6 O28 O28 O 0 1 N N N 45.776 4.788 6.885 4.348 4.290 -0.962 O28 AB6 36 AB6 H11 H11 H 0 1 N N N 37.976 9.203 6.476 -3.029 -1.837 0.890 H11 AB6 37 AB6 H12 H12 H 0 1 N N N 41.590 4.712 5.641 0.763 1.100 -1.576 H12 AB6 38 AB6 H21 H21 H 0 1 N N N 35.770 9.653 5.395 -5.343 -2.719 0.629 H21 AB6 39 AB6 H221 1H22 H 0 0 N N N 42.861 6.270 4.233 -0.318 3.081 -0.548 H221 AB6 40 AB6 H222 2H22 H 0 0 N N N 42.718 7.570 5.488 -0.558 2.167 0.961 H222 AB6 41 AB6 H24 H24 H 0 1 N N N 44.462 3.969 8.227 3.701 3.651 0.893 H24 AB6 42 AB6 H251 1H25 H 0 0 N N N 46.322 2.461 6.334 4.558 1.312 0.566 H251 AB6 43 AB6 H252 2H25 H 0 0 N N N 45.007 1.614 7.324 5.194 1.804 -1.022 H252 AB6 44 AB6 H261 1H26 H 0 0 N N N 46.196 2.322 9.376 6.590 3.536 0.073 H261 AB6 45 AB6 H262 2H26 H 0 0 N N N 47.457 3.112 8.384 5.954 3.044 1.661 H262 AB6 46 AB6 H291 1H29 H 0 0 N N N 41.297 3.367 9.236 0.761 -2.588 0.914 H291 AB6 47 AB6 H292 2H29 H 0 0 N N N 41.966 4.851 9.973 1.881 -1.490 1.756 H292 AB6 48 AB6 H301 1H30 H 0 0 N N N 39.204 5.321 9.714 2.691 -3.422 -0.462 H301 AB6 49 AB6 H302 2H30 H 0 0 N N N 40.131 4.943 11.254 2.890 -3.741 1.278 H302 AB6 50 AB6 H3 H3 H 0 1 N N N 36.998 8.236 2.912 -5.514 -0.755 -1.703 H3 AB6 51 AB6 H32 H32 H 0 1 N N N 40.451 6.253 3.925 -1.706 1.428 -1.769 H32 AB6 52 AB6 H331 1H33 H 0 0 N N N 37.422 5.492 10.815 6.705 -1.995 1.161 H331 AB6 53 AB6 H332 2H33 H 0 0 N N N 36.673 4.380 9.571 6.506 -1.676 -0.579 H332 AB6 54 AB6 H341 1H34 H 0 0 N N N 35.718 4.884 12.441 7.449 -3.910 -1.096 H341 AB6 55 AB6 H342 2H34 H 0 0 N N N 34.976 3.705 11.274 7.648 -4.229 0.644 H342 AB6 56 AB6 H211 1H21 H 0 0 N N N 36.593 7.181 6.012 -3.588 -3.579 -0.668 H211 AB6 57 AB6 H212 2H21 H 0 0 N N N 35.823 6.980 4.586 -5.005 -3.671 -1.447 H212 AB6 58 AB6 H4 H4 H 0 1 N N N 34.433 8.674 3.643 -7.688 -1.494 -1.678 H4 AB6 59 AB6 H41 H41 H 0 1 N N N 36.113 11.113 3.400 -6.978 -0.732 0.978 H41 AB6 60 AB6 H2 H2 H 0 1 N N N 36.793 11.517 1.340 -7.623 1.324 0.189 H2 AB6 61 AB6 H51 H51 H 0 1 N N N 38.908 9.964 2.968 -4.715 1.023 -0.077 H51 AB6 62 AB6 H611 1H61 H 0 0 N N N 38.015 12.794 3.630 -6.484 2.234 1.232 H611 AB6 63 AB6 H612 2H61 H 0 0 N N N 38.684 12.215 2.057 -6.207 1.107 2.582 H612 AB6 64 AB6 H61 H61 H 0 1 N N N 40.575 12.339 2.883 -5.000 3.046 2.779 H61 AB6 65 AB6 H5 H5 H 0 1 N N N 43.806 5.769 7.427 2.268 1.437 0.904 H5 AB6 66 AB6 H321 1H32 H 0 0 N N N 41.939 8.025 2.925 -2.644 3.315 -0.609 H321 AB6 67 AB6 H322 2H32 H 0 0 N N N 41.129 9.074 3.879 -3.680 2.110 -0.919 H322 AB6 68 AB6 H42 H42 H 0 1 N N N 40.397 8.517 6.024 -2.086 0.191 0.996 H42 AB6 69 AB6 H52 H52 H 0 1 N N N 39.238 5.656 6.117 -0.766 -0.876 -1.541 H52 AB6 70 AB6 H1 H1 H 0 1 N N N 39.312 7.197 8.411 -1.811 -2.480 -0.369 H1 AB6 71 AB6 H62 H62 H 0 1 N N N 41.499 7.030 7.665 0.383 -0.137 1.189 H62 AB6 72 AB6 H31 H31 H 0 1 N N N 38.824 3.060 9.477 4.258 -1.892 1.454 H31 AB6 73 AB6 H11A 1H1 H 0 0 N N N 37.242 2.441 11.009 4.989 -3.629 -0.763 H11A AB6 74 AB6 H12A 2H1 H 0 0 N N N 37.981 3.549 12.224 5.188 -3.948 0.977 H12A AB6 75 AB6 H351 1H35 H 0 0 N N N 35.140 6.202 10.078 9.103 -2.445 0.798 H351 AB6 76 AB6 H352 2H35 H 0 0 N N N 34.469 6.423 11.550 9.627 -3.457 -0.352 H352 AB6 77 AB6 H271 1H27 H 0 0 N N N 48.291 1.042 8.739 8.027 2.054 1.187 H271 AB6 78 AB6 H272 2H27 H 0 0 N N N 47.571 0.826 7.289 6.862 0.944 1.368 H272 AB6 79 AB6 H28 H28 H 0 1 N N N 45.972 5.318 7.649 4.498 3.891 -1.830 H28 AB6 80 # 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 AB6 C11 C21 SING N N 1 AB6 C11 O11 SING N N 2 AB6 C11 O51 SING N N 3 AB6 C11 H11 SING N N 4 AB6 C12 C22 SING N N 5 AB6 C12 N12 SING N N 6 AB6 C12 C62 SING N N 7 AB6 C12 H12 SING N N 8 AB6 C21 C31 SING N N 9 AB6 C21 N21 SING N N 10 AB6 C21 H21 SING N N 11 AB6 C22 C32 SING N N 12 AB6 C22 H221 SING N N 13 AB6 C22 H222 SING N N 14 AB6 C23 C24 SING N N 15 AB6 C23 N12 SING N N 16 AB6 C23 O36 DOUB N N 17 AB6 C24 C25 SING N N 18 AB6 C24 O28 SING N N 19 AB6 C24 H24 SING N N 20 AB6 C25 C26 SING N N 21 AB6 C25 H251 SING N N 22 AB6 C25 H252 SING N N 23 AB6 C26 N27 SING N N 24 AB6 C26 H261 SING N N 25 AB6 C26 H262 SING N N 26 AB6 C29 C30 SING N N 27 AB6 C29 O62 SING N N 28 AB6 C29 H291 SING N N 29 AB6 C29 H292 SING N N 30 AB6 C30 N31 SING N N 31 AB6 C30 H301 SING N N 32 AB6 C30 H302 SING N N 33 AB6 C31 O31 SING N N 34 AB6 C31 C41 SING N N 35 AB6 C31 H3 SING N N 36 AB6 C32 N32 SING N N 37 AB6 C32 C42 SING N N 38 AB6 C32 H32 SING N N 39 AB6 C33 C34 SING N N 40 AB6 C33 C35 SING N N 41 AB6 C33 H331 SING N N 42 AB6 C33 H332 SING N N 43 AB6 C34 N35 SING N N 44 AB6 C34 H341 SING N N 45 AB6 C34 H342 SING N N 46 AB6 O11 C42 SING N N 47 AB6 N21 H211 SING N N 48 AB6 N21 H212 SING N N 49 AB6 O31 H4 SING N N 50 AB6 C41 O41 SING N N 51 AB6 C41 C51 SING N N 52 AB6 C41 H41 SING N N 53 AB6 O41 H2 SING N N 54 AB6 C51 O51 SING N N 55 AB6 C51 C61 SING N N 56 AB6 C51 H51 SING N N 57 AB6 C61 O61 SING N N 58 AB6 C61 H611 SING N N 59 AB6 C61 H612 SING N N 60 AB6 O61 H61 SING N N 61 AB6 N12 H5 SING N N 62 AB6 N32 H321 SING N N 63 AB6 N32 H322 SING N N 64 AB6 C42 C52 SING N N 65 AB6 C42 H42 SING N N 66 AB6 C52 O52 SING N N 67 AB6 C52 C62 SING N N 68 AB6 C52 H52 SING N N 69 AB6 O52 H1 SING N N 70 AB6 C62 O62 SING N N 71 AB6 C62 H62 SING N N 72 AB6 N31 C35 SING N N 73 AB6 N31 H31 SING N N 74 AB6 C35 H11A SING N N 75 AB6 C35 H12A SING N N 76 AB6 N35 H351 SING N N 77 AB6 N35 H352 SING N N 78 AB6 N27 H271 SING N N 79 AB6 N27 H272 SING N N 80 AB6 O28 H28 SING N N 81 # 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 AB6 SMILES ACDLabs 10.04 "O=C(NC2CC(N)C(OC1OC(C(O)C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN" AB6 SMILES_CANONICAL CACTVS 3.341 "NCCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN" AB6 SMILES CACTVS 3.341 "NCCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O)[CH](O)CCN" AB6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)N" AB6 SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCCN)O)OC2C(C(C(C(O2)CO)O)O)N)N" AB6 InChI InChI 1.03 "InChI=1S/C21H44N6O9/c22-3-1-5-26-6-7-34-19-11(27-20(33)12(29)2-4-23)8-10(24)18(17(19)32)36-21-14(25)16(31)15(30)13(9-28)35-21/h10-19,21,26,28-32H,1-9,22-25H2,(H,27,33)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1" AB6 InChIKey InChI 1.03 MJKNCJCIMZKDAF-BORACOTDSA-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 AB6 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide" AB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AB6 "Create component" 2006-01-05 RCSB AB6 "Modify descriptor" 2011-06-04 RCSB #