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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h27H 
AB9 InChIKey         InChI                1.02b OGRDTONULPXNRP-VHVNQOLODJ 
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 
# 
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 
# 
