data_BLO
# 
_chem_comp.id                                    BLO 
_chem_comp.name                                  1-(4-{[(3R)-3-AMINO-5-{[(Z)-AMINO(IMINO)METHYL](METHYL)AMINO}PENTANOYL]AMINO}-2,3,4-TRIDEOXY-D-ERYTHRO-HEX-2-ENOPYRANURONOSYL)-4-HYDROXYPYRIMIDIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N7 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DEAMINOHYDROXY BLASTICIDIN-S" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        423.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BLO 
_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        ? 
_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 
BLO O7    O7    O 0 1 N N N 22.343 32.462 106.153 -1.314  0.545  -1.057 O7    BLO 1  
BLO C7    C7    C 0 1 N N N 22.135 33.663 106.043 -1.439  0.019  0.028  C7    BLO 2  
BLO C8    C8    C 0 1 N N N 20.811 34.320 106.388 -2.807  -0.121 0.644  C8    BLO 3  
BLO C9    C9    C 0 1 N N S 19.600 33.511 105.965 -3.854  0.478  -0.297 C9    BLO 4  
BLO C10   C10   C 0 1 N N N 18.365 34.380 106.179 -5.225  0.449  0.381  C10   BLO 5  
BLO C11   C11   C 0 1 N N N 17.689 34.741 104.859 -6.248  1.160  -0.508 C11   BLO 6  
BLO N12   N12   N 0 1 N N N 16.779 35.884 105.045 -7.561  1.132  0.142  N12   BLO 7  
BLO C14   C14   C 0 1 N N N 15.502 35.736 105.658 -8.424  0.088  -0.095 C14   BLO 8  
BLO N15   N15   N 0 1 N N N 15.038 34.538 106.018 -9.592  0.064  0.483  N15   BLO 9  
BLO N14   N14   N 0 1 N N N 14.745 36.813 105.893 -8.054  -0.931 -0.941 N14   BLO 10 
BLO C13   C13   C 0 1 N N N 17.237 37.218 104.630 -7.956  2.218  1.043  C13   BLO 11 
BLO N9    N9    N 0 1 N N N 19.521 32.347 106.822 -3.904  -0.308 -1.537 N9    BLO 12 
BLO N6    N6    N 0 1 N N N 23.050 34.518 105.615 -0.355  -0.442 0.683  N6    BLO 13 
BLO "C4'" "C4'" C 0 1 N N S 24.414 34.144 105.241 0.975   -0.306 0.084  "C4'" BLO 14 
BLO "C3'" "C3'" C 0 1 N N N 24.799 34.558 103.820 1.540   1.052  0.411  "C3'" BLO 15 
BLO "C2'" "C2'" C 0 1 N N N 25.849 35.252 103.575 2.769   1.188  0.822  "C2'" BLO 16 
BLO "C5'" "C5'" C 0 1 N N S 25.342 34.944 106.167 1.905   -1.384 0.649  "C5'" BLO 17 
BLO "C6'" "C6'" C 0 1 N N N 25.365 34.453 107.586 1.491   -2.738 0.134  "C6'" BLO 18 
BLO O3    O3    O 0 1 N N N 24.682 35.088 108.412 0.306   -3.258 0.490  O3    BLO 19 
BLO O4    O4    O 0 1 N N N 26.070 33.472 107.892 2.227   -3.357 -0.598 O4    BLO 20 
BLO "O5'" "O5'" O 0 1 N N N 26.692 34.828 105.719 3.243   -1.100 0.232  "O5'" BLO 21 
BLO "C1'" "C1'" C 0 1 N N R 26.871 35.150 104.358 3.692   0.017  0.996  "C1'" BLO 22 
BLO N1    N1    N 0 1 Y N N 28.129 34.971 103.895 5.037   0.392  0.554  N1    BLO 23 
BLO C6    C6    C 0 1 Y N N 28.276 33.658 103.648 6.058   0.440  1.454  C6    BLO 24 
BLO C5    C5    C 0 1 Y N N 29.459 33.167 103.140 7.298   0.789  1.032  C5    BLO 25 
BLO C4    C4    C 0 1 Y N N 30.447 34.099 102.888 7.495   1.093  -0.328 C4    BLO 26 
BLO O1    O1    O 0 1 N N N 31.577 33.691 102.320 8.722   1.444  -0.774 O1    BLO 27 
BLO N3    N3    N 0 1 Y N N 30.304 35.409 103.195 6.473   1.033  -1.168 N3    BLO 28 
BLO C2    C2    C 0 1 Y N N 29.121 35.868 103.678 5.260   0.684  -0.741 C2    BLO 29 
BLO O2    O2    O 0 1 N N N 29.019 37.101 103.885 4.335   0.636  -1.534 O2    BLO 30 
BLO H81   1H8   H 0 1 N N N 20.771 35.273 105.841 -2.832  0.407  1.598  H81   BLO 31 
BLO H82   2H8   H 0 1 N N N 20.769 34.452 107.479 -3.026  -1.176 0.807  H82   BLO 32 
BLO H9    H9    H 0 1 N N N 19.668 33.200 104.912 -3.586  1.508  -0.531 H9    BLO 33 
BLO H101  1H10  H 0 0 N N N 18.683 35.313 106.668 -5.165  0.957  1.344  H101  BLO 34 
BLO H102  2H10  H 0 0 N N N 17.648 33.826 106.802 -5.533  -0.585 0.534  H102  BLO 35 
BLO H111  1H11  H 0 0 N N N 17.109 33.876 104.506 -6.308  0.652  -1.470 H111  BLO 36 
BLO H112  2H11  H 0 0 N N N 18.459 35.009 104.120 -5.940  2.194  -0.661 H112  BLO 37 
BLO H15   H15   H 0 1 N N N 14.132 34.639 106.428 -10.200 -0.673 0.315  H15   BLO 38 
BLO H141  1H14  H 0 0 N N N 13.841 36.800 106.321 -8.662  -1.667 -1.108 H141  BLO 39 
BLO H142  2H14  H 0 0 N N N 15.221 37.633 105.576 -7.184  -0.913 -1.371 H142  BLO 40 
BLO H131  1H13  H 0 0 N N N 16.497 37.664 103.948 -7.150  2.949  1.106  H131  BLO 41 
BLO H132  2H13  H 0 0 N N N 18.205 37.129 104.114 -8.855  2.700  0.660  H132  BLO 42 
BLO H133  3H13  H 0 0 N N N 17.351 37.859 105.516 -8.156  1.812  2.035  H133  BLO 43 
BLO HN91  1HN9  H 0 0 N N N 20.318 32.323 107.425 -4.155  -1.250 -1.274 HN91  BLO 44 
BLO HN92  2HN9  H 0 0 N N N 19.503 31.520 106.261 -4.673  0.055  -2.080 HN92  BLO 45 
BLO HN6   HN6   H 0 1 N N N 22.793 35.482 105.543 -0.455  -0.863 1.551  HN6   BLO 46 
BLO "H4'" "H4'" H 0 1 N N N 24.494 33.049 105.315 0.901   -0.419 -0.998 "H4'" BLO 47 
BLO "H3'" "H3'" H 0 1 N N N 24.167 34.257 102.998 0.916   1.927  0.303  "H3'" BLO 48 
BLO "H2'" "H2'" H 0 1 N N N 25.878 35.915 102.723 3.137   2.179  1.044  "H2'" BLO 49 
BLO "H5'" "H5'" H 0 1 N N N 24.948 35.970 106.136 1.852   -1.375 1.738  "H5'" BLO 50 
BLO HO3   HO3   H 0 1 N N N 24.792 34.706 109.275 0.041   -4.128 0.159  HO3   BLO 51 
BLO "H1'" "H1'" H 0 1 N N N 26.825 36.247 104.293 3.725   -0.260 2.050  "H1'" BLO 52 
BLO H6    H6    H 0 1 N N N 27.459 32.981 103.850 5.881   0.203  2.493  H6    BLO 53 
BLO H5    H5    H 0 1 N N N 29.605 32.114 102.950 8.122   0.834  1.729  H5    BLO 54 
BLO HO1   HO1   H 0 1 N N N 31.444 33.594 101.384 8.637   1.607  -1.724 HO1   BLO 55 
# 
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 
BLO O7    C7    DOUB N N 1  
BLO C7    C8    SING N N 2  
BLO C7    N6    SING N N 3  
BLO C8    C9    SING N N 4  
BLO C8    H81   SING N N 5  
BLO C8    H82   SING N N 6  
BLO C9    C10   SING N N 7  
BLO C9    N9    SING N N 8  
BLO C9    H9    SING N N 9  
BLO C10   C11   SING N N 10 
BLO C10   H101  SING N N 11 
BLO C10   H102  SING N N 12 
BLO C11   N12   SING N N 13 
BLO C11   H111  SING N N 14 
BLO C11   H112  SING N N 15 
BLO N12   C14   SING N N 16 
BLO N12   C13   SING N N 17 
BLO C14   N15   DOUB N E 18 
BLO C14   N14   SING N N 19 
BLO N15   H15   SING N N 20 
BLO N14   H141  SING N N 21 
BLO N14   H142  SING N N 22 
BLO C13   H131  SING N N 23 
BLO C13   H132  SING N N 24 
BLO C13   H133  SING N N 25 
BLO N9    HN91  SING N N 26 
BLO N9    HN92  SING N N 27 
BLO N6    "C4'" SING N N 28 
BLO N6    HN6   SING N N 29 
BLO "C4'" "C3'" SING N N 30 
BLO "C4'" "C5'" SING N N 31 
BLO "C4'" "H4'" SING N N 32 
BLO "C3'" "C2'" DOUB N N 33 
BLO "C3'" "H3'" SING N N 34 
BLO "C2'" "C1'" SING N N 35 
BLO "C2'" "H2'" SING N N 36 
BLO "C5'" "C6'" SING N N 37 
BLO "C5'" "O5'" SING N N 38 
BLO "C5'" "H5'" SING N N 39 
BLO "C6'" O3    SING N N 40 
BLO "C6'" O4    DOUB N N 41 
BLO O3    HO3   SING N N 42 
BLO "O5'" "C1'" SING N N 43 
BLO "C1'" N1    SING N N 44 
BLO "C1'" "H1'" SING N N 45 
BLO N1    C6    SING Y N 46 
BLO N1    C2    SING Y N 47 
BLO C6    C5    DOUB Y N 48 
BLO C6    H6    SING N N 49 
BLO C5    C4    SING Y N 50 
BLO C5    H5    SING N N 51 
BLO C4    O1    SING N N 52 
BLO C4    N3    DOUB Y N 53 
BLO O1    HO1   SING N N 54 
BLO N3    C2    SING Y N 55 
BLO C2    O2    DOUB N N 56 
# 
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 
BLO SMILES           ACDLabs              10.04 O=C1N=C(O)C=CN1C2OC(C(=O)O)C(C=C2)NC(=O)CC(N)CCN(C(=[N@H])N)C 
BLO InChI            InChI                1.02b 
InChI=1/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9-,10-,13+,14-/m0/s1/f/h19,21,25,27H,20H2/b19-16+ 
BLO InChIKey         InChI                1.02b REIIQZAQCCFGIJ-SHCFWZFADA 
BLO SMILES_CANONICAL CACTVS               3.341 CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=CC(=NC2=O)O)C(N)=N 
BLO SMILES           CACTVS               3.341 CN(CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1C(O)=O)N2C=CC(=NC2=O)O)C(N)=N 
BLO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/N(C)CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)O)N 
BLO SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)N(C)CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)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 
BLO "SYSTEMATIC NAME" ACDLabs              10.04 1-[4-({(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl}amino)-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl]-4-hydroxypyrimidin-2(1H)-one  
BLO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,6R)-3-[[(3S)-3-amino-5-(carbamimidoyl-methyl-amino)pentanoyl]amino]-6-(4-hydroxy-2-oxo-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid" 
# 
