data_AB9 # _chem_comp.id AB9 _chem_comp.name "(2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H43 N7 O8" _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 509.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AB9 _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 2F4T _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 AB9 C11 C11 C 0 1 N N R 2.824 -5.788 25.852 -3.622 -1.118 0.431 C11 AB9 1 AB9 C12 C12 C 0 1 N N R 3.686 -9.574 29.743 0.982 1.062 -0.483 C12 AB9 2 AB9 C21 C21 C 0 1 N N R 2.350 -4.311 26.005 -4.748 -1.965 -0.166 C21 AB9 3 AB9 C22 C22 C 0 1 N N N 2.578 -9.878 28.669 -0.141 2.029 -0.105 C22 AB9 4 AB9 C23 C23 C 0 1 N N N 3.295 -11.464 31.558 2.973 2.458 -0.640 C23 AB9 5 AB9 C24 C24 C 0 1 N N R 4.268 -12.622 31.581 4.280 2.965 -0.088 C24 AB9 6 AB9 C25 C25 C 0 1 N N N 3.839 -13.563 32.709 5.284 1.813 -0.015 C25 AB9 7 AB9 C26 C26 C 0 1 N N N 4.942 -13.951 33.708 6.568 2.298 0.661 C26 AB9 8 AB9 C29 C29 C 0 1 N N N 7.088 -8.171 30.540 1.819 -2.186 0.802 C29 AB9 9 AB9 C30 C30 C 0 1 N N N 6.973 -7.683 31.976 2.930 -3.190 0.485 C30 AB9 10 AB9 C31 C31 C 0 1 N N R 0.788 -4.236 25.922 -5.771 -1.040 -0.833 C31 AB9 11 AB9 C32 C32 C 0 1 N N S 1.942 -8.592 28.123 -1.468 1.514 -0.666 C32 AB9 12 AB9 C33 C33 C 0 1 N N N 7.147 -4.036 33.329 6.627 -2.859 0.152 C33 AB9 13 AB9 C35 C35 C 0 1 N N N 6.969 -5.578 33.455 5.244 -3.513 0.172 C35 AB9 14 AB9 O11 O11 O 0 1 N N N 2.329 -6.492 27.038 -3.007 -0.348 -0.605 O11 AB9 15 AB9 N21 N21 N 0 1 N N N 2.821 -3.751 27.250 -4.193 -2.886 -1.166 N21 AB9 16 AB9 O31 O31 O 0 1 N N N 0.337 -2.902 26.054 -6.901 -1.801 -1.264 O31 AB9 17 AB9 C41 C41 C 0 1 N N S 0.355 -4.824 24.575 -6.218 0.012 0.188 C41 AB9 18 AB9 O41 O41 O 0 1 N N N -1.055 -4.775 24.429 -7.058 0.975 -0.452 O41 AB9 19 AB9 C51 C51 C 0 1 N N R 0.861 -6.290 24.449 -4.981 0.711 0.758 C51 AB9 20 AB9 O51 O51 O 0 1 N N N 2.295 -6.359 24.592 -4.152 -0.241 1.422 O51 AB9 21 AB9 C61 C61 C 0 1 N N N 0.491 -6.894 23.147 -5.420 1.786 1.754 C61 AB9 22 AB9 N61 N61 N 0 1 N N N 0.957 -8.161 23.090 -4.245 2.543 2.207 N61 AB9 23 AB9 N12 N12 N 0 1 N N N 4.262 -10.841 30.218 2.253 1.555 0.055 N12 AB9 24 AB9 N32 N32 N 0 1 N N N 0.947 -8.898 27.100 -2.547 2.444 -0.303 N32 AB9 25 AB9 C42 C42 C 0 1 N N R 2.998 -7.693 27.530 -1.767 0.133 -0.081 C42 AB9 26 AB9 C52 C52 C 0 1 N N R 4.105 -7.356 28.619 -0.644 -0.835 -0.458 C52 AB9 27 AB9 O52 O52 O 0 1 N N N 5.104 -6.482 28.013 -0.923 -2.126 0.088 O52 AB9 28 AB9 C62 C62 C 0 1 N N S 4.768 -8.694 29.098 0.683 -0.320 0.102 C62 AB9 29 AB9 O62 O62 O 0 1 N N N 5.764 -8.430 30.034 1.732 -1.224 -0.250 O62 AB9 30 AB9 N31 N31 N 0 1 N N N 7.057 -6.212 32.109 4.227 -2.499 0.481 N31 AB9 31 AB9 N34 N34 N 0 1 N N N 7.070 -3.281 34.695 7.644 -3.873 -0.158 N34 AB9 32 AB9 O36 O36 O 0 1 N N N 2.424 -11.126 32.074 2.569 2.863 -1.710 O36 AB9 33 AB9 N27 N27 N 0 1 N N N 4.361 -14.844 34.715 7.533 1.192 0.730 N27 AB9 34 AB9 O28 O28 O 0 1 N N N 4.181 -13.374 30.399 4.792 3.991 -0.941 O28 AB9 35 AB9 H11 H11 H 0 1 N N N 3.919 -5.877 25.790 -2.878 -1.772 0.886 H11 AB9 36 AB9 H12 H12 H 0 1 N N N 3.254 -9.042 30.603 1.050 0.990 -1.568 H12 AB9 37 AB9 H21 H21 H 0 1 N N N 2.775 -3.718 25.182 -5.234 -2.535 0.625 H21 AB9 38 AB9 H221 1H22 H 0 0 N N N 1.788 -10.473 29.151 0.072 3.014 -0.522 H221 AB9 39 AB9 H222 2H22 H 0 0 N N N 3.038 -10.426 27.833 -0.209 2.101 0.981 H222 AB9 40 AB9 H24 H24 H 0 1 N N N 5.286 -12.224 31.705 4.119 3.371 0.911 H24 AB9 41 AB9 H251 1H25 H 0 0 N N N 3.527 -14.499 32.222 4.856 0.994 0.564 H251 AB9 42 AB9 H252 2H25 H 0 0 N N N 3.043 -13.058 33.276 5.512 1.466 -1.022 H252 AB9 43 AB9 H261 1H26 H 0 0 N N N 5.347 -13.050 34.191 6.996 3.117 0.082 H261 AB9 44 AB9 H262 2H26 H 0 0 N N N 5.759 -14.465 33.181 6.340 2.646 1.668 H262 AB9 45 AB9 H291 1H29 H 0 0 N N N 7.690 -9.091 30.504 0.869 -2.713 0.893 H291 AB9 46 AB9 H292 2H29 H 0 0 N N N 7.577 -7.402 29.924 2.045 -1.679 1.740 H292 AB9 47 AB9 H301 1H30 H 0 0 N N N 7.820 -8.109 32.533 2.751 -3.632 -0.495 H301 AB9 48 AB9 H302 2H30 H 0 0 N N N 5.999 -8.007 32.371 2.938 -3.974 1.242 H302 AB9 49 AB9 H3 H3 H 0 1 N N N 0.342 -4.812 26.747 -5.313 -0.546 -1.691 H3 AB9 50 AB9 H32 H32 H 0 1 N N N 1.450 -8.079 28.962 -1.400 1.443 -1.751 H32 AB9 51 AB9 H331 1H33 H 0 0 N N N 8.151 -3.859 32.917 6.836 -2.421 1.127 H331 AB9 52 AB9 H332 2H33 H 0 0 N N N 6.346 -3.652 32.681 6.648 -2.079 -0.609 H332 AB9 53 AB9 H351 1H35 H 0 0 N N N 5.983 -5.794 33.893 5.035 -3.952 -0.804 H351 AB9 54 AB9 H352 2H35 H 0 0 N N N 7.761 -5.984 34.101 5.222 -4.293 0.933 H352 AB9 55 AB9 H211 1H21 H 0 0 N N N 3.702 -3.301 27.101 -3.529 -3.472 -0.684 H211 AB9 56 AB9 H212 2H21 H 0 0 N N N 2.930 -4.481 27.924 -4.950 -3.486 -1.459 H212 AB9 57 AB9 H4 H4 H 0 1 N N N 0.236 -2.691 26.975 -7.521 -1.176 -1.665 H4 AB9 58 AB9 H41 H41 H 0 1 N N N 0.801 -4.219 23.772 -6.767 -0.472 0.995 H41 AB9 59 AB9 H2 H2 H 0 1 N N N -1.462 -4.764 25.287 -7.823 0.494 -0.796 H2 AB9 60 AB9 H51 H51 H 0 1 N N N 0.375 -6.854 25.259 -4.421 1.176 -0.053 H51 AB9 61 AB9 H611 1H61 H 0 0 N N N 0.932 -6.304 22.330 -6.124 2.464 1.271 H611 AB9 62 AB9 H612 2H61 H 0 0 N N N -0.604 -6.901 23.044 -5.900 1.314 2.611 H612 AB9 63 AB9 H11A 1H1 H 0 0 N N N 1.838 -8.213 23.560 -4.580 3.237 2.859 H11A AB9 64 AB9 H12A 2H1 H 0 0 N N N 1.072 -8.432 22.134 -3.673 1.901 2.736 H12A AB9 65 AB9 H5 H5 H 0 1 N N N 5.076 -11.282 29.840 2.576 1.231 0.910 H5 AB9 66 AB9 H321 1H32 H 0 0 N N N 0.938 -8.169 26.415 -2.239 3.365 -0.574 H321 AB9 67 AB9 H322 2H32 H 0 0 N N N 0.044 -8.968 27.523 -3.335 2.217 -0.891 H322 AB9 68 AB9 H42 H42 H 0 1 N N N 3.518 -8.187 26.695 -1.835 0.205 1.005 H42 AB9 69 AB9 H52 H52 H 0 1 N N N 3.657 -6.848 29.486 -0.576 -0.907 -1.544 H52 AB9 70 AB9 H1 H1 H 0 1 N N N 4.857 -6.292 27.116 -1.697 -2.466 -0.381 H1 AB9 71 AB9 H62 H62 H 0 1 N N N 5.219 -9.209 28.237 0.615 -0.248 1.188 H62 AB9 72 AB9 H31 H31 H 0 1 N N N 7.948 -5.951 31.737 4.397 -2.197 1.429 H31 AB9 73 AB9 H341 1H34 H 0 0 N N N 7.869 -2.688 34.793 8.534 -3.399 -0.160 H341 AB9 74 AB9 H342 2H34 H 0 0 N N N 7.054 -3.945 35.443 7.659 -4.515 0.621 H342 AB9 75 AB9 H271 1H27 H 0 0 N N N 4.979 -14.909 35.499 7.792 0.974 -0.220 H271 AB9 76 AB9 H272 2H27 H 0 0 N N N 4.229 -15.753 34.319 8.359 1.556 1.180 H272 AB9 77 AB9 H28 H28 H 0 1 N N N 4.161 -12.788 29.651 4.919 3.591 -1.812 H28 AB9 78 # 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 AB9 C11 C21 SING N N 1 AB9 C11 O11 SING N N 2 AB9 C11 O51 SING N N 3 AB9 C11 H11 SING N N 4 AB9 C12 C22 SING N N 5 AB9 C12 N12 SING N N 6 AB9 C12 C62 SING N N 7 AB9 C12 H12 SING N N 8 AB9 C21 C31 SING N N 9 AB9 C21 N21 SING N N 10 AB9 C21 H21 SING N N 11 AB9 C22 C32 SING N N 12 AB9 C22 H221 SING N N 13 AB9 C22 H222 SING N N 14 AB9 C23 C24 SING N N 15 AB9 C23 N12 SING N N 16 AB9 C23 O36 DOUB N N 17 AB9 C24 C25 SING N N 18 AB9 C24 O28 SING N N 19 AB9 C24 H24 SING N N 20 AB9 C25 C26 SING N N 21 AB9 C25 H251 SING N N 22 AB9 C25 H252 SING N N 23 AB9 C26 N27 SING N N 24 AB9 C26 H261 SING N N 25 AB9 C26 H262 SING N N 26 AB9 C29 C30 SING N N 27 AB9 C29 O62 SING N N 28 AB9 C29 H291 SING N N 29 AB9 C29 H292 SING N N 30 AB9 C30 N31 SING N N 31 AB9 C30 H301 SING N N 32 AB9 C30 H302 SING N N 33 AB9 C31 O31 SING N N 34 AB9 C31 C41 SING N N 35 AB9 C31 H3 SING N N 36 AB9 C32 N32 SING N N 37 AB9 C32 C42 SING N N 38 AB9 C32 H32 SING N N 39 AB9 C33 C35 SING N N 40 AB9 C33 N34 SING N N 41 AB9 C33 H331 SING N N 42 AB9 C33 H332 SING N N 43 AB9 C35 N31 SING N N 44 AB9 C35 H351 SING N N 45 AB9 C35 H352 SING N N 46 AB9 O11 C42 SING N N 47 AB9 N21 H211 SING N N 48 AB9 N21 H212 SING N N 49 AB9 O31 H4 SING N N 50 AB9 C41 O41 SING N N 51 AB9 C41 C51 SING N N 52 AB9 C41 H41 SING N N 53 AB9 O41 H2 SING N N 54 AB9 C51 O51 SING N N 55 AB9 C51 C61 SING N N 56 AB9 C51 H51 SING N N 57 AB9 C61 N61 SING N N 58 AB9 C61 H611 SING N N 59 AB9 C61 H612 SING N N 60 AB9 N61 H11A SING N N 61 AB9 N61 H12A SING N N 62 AB9 N12 H5 SING N N 63 AB9 N32 H321 SING N N 64 AB9 N32 H322 SING N N 65 AB9 C42 C52 SING N N 66 AB9 C42 H42 SING N N 67 AB9 C52 O52 SING N N 68 AB9 C52 C62 SING N N 69 AB9 C52 H52 SING N N 70 AB9 O52 H1 SING N N 71 AB9 C62 O62 SING N N 72 AB9 C62 H62 SING N N 73 AB9 N31 H31 SING N N 74 AB9 N34 H341 SING N N 75 AB9 N34 H342 SING N N 76 AB9 N27 H271 SING N N 77 AB9 N27 H272 SING N N 78 AB9 O28 H28 SING N N 79 # 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 AB9 SMILES ACDLabs 10.04 "O=C(NC2CC(N)C(OC1OC(C(O)C(O)C1N)CN)C(O)C2OCCNCCN)C(O)CCN" AB9 SMILES_CANONICAL CACTVS 3.341 "NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN" AB9 SMILES CACTVS 3.341 "NCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CN)[CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O)[CH](O)CCN" AB9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)N" AB9 SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCN)O)OC2C(C(C(C(O2)CN)O)O)N)N" AB9 InChI InChI 1.03 "InChI=1S/C20H43N7O8/c21-2-1-11(28)19(32)27-10-7-9(24)17(16(31)18(10)33-6-5-26-4-3-22)35-20-13(25)15(30)14(29)12(8-23)34-20/h9-18,20,26,28-31H,1-8,21-25H2,(H,27,32)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,20+/m0/s1" AB9 InChIKey InChI 1.03 OGRDTONULPXNRP-HSDDYVLRSA-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 AB9 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-2-{2-[(2-aminoethyl)amino]ethoxy}-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide" AB9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxy-oxan-2-yl]oxy-2-[2-(2-aminoethylamino)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 AB9 "Create component" 2006-01-05 RCSB AB9 "Modify descriptor" 2011-06-04 RCSB #