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 2021-03-01 _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 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" BLO InChI InChI 1.03 "InChI=1S/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" BLO InChIKey InChI 1.03 REIIQZAQCCFGIJ-ZNIXKSQXSA-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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BLO "Create component" 2006-05-10 RCSB BLO "Modify descriptor" 2011-06-04 RCSB BLO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BLO _pdbx_chem_comp_synonyms.name "DEAMINOHYDROXY BLASTICIDIN-S" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##