data_7BO
# 
_chem_comp.id                                    7BO 
_chem_comp.name                                  
;(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H39 N5 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-09-29 
_chem_comp.pdbx_modified_date                    2018-02-06 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        621.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7BO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5LZH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
7BO C4  C1  C 0 1 N N R 21.989 8.155  20.671 10.745  0.221  -0.243 C4  7BO 1  
7BO C5  C2  C 0 1 N N R 22.155 6.774  20.072 9.600   1.183  -0.569 C5  7BO 2  
7BO C6  C3  C 0 1 N N N 20.838 6.284  19.459 9.848   1.829  -1.934 C6  7BO 3  
7BO C3  C4  C 0 1 N N R 23.407 8.602  21.181 10.459  -0.466 1.096  C3  7BO 4  
7BO O2  O1  O 0 1 N N N 25.648 8.976  20.446 8.795   -1.762 2.280  O2  7BO 5  
7BO C2  C5  C 0 1 N N R 24.305 8.559  19.948 9.106   -1.179 1.013  C2  7BO 6  
7BO O3  O2  O 0 1 N N N 23.251 9.941  21.644 11.486  -1.420 1.373  O3  7BO 7  
7BO O4  O3  O 0 1 N N N 21.413 9.093  19.733 10.849  -0.765 -1.273 O4  7BO 8  
7BO O6  O4  O 0 1 N N N 20.990 4.921  18.945 8.843   2.812  -2.186 O6  7BO 9  
7BO O5  O5  O 0 1 N N N 23.068 6.810  18.910 8.367   0.461  -0.600 O5  7BO 10 
7BO C1  C6  C 0 1 N N S 24.400 7.137  19.441 8.024   -0.162 0.639  C1  7BO 11 
7BO CBQ C7  C 0 1 N N N 25.319 7.019  18.194 6.679   -0.877 0.495  CBQ 7BO 12 
7BO CBE C8  C 0 1 N N N 25.581 5.518  18.090 5.577   0.154  0.243  CBE 7BO 13 
7BO NAA N1  N 0 1 N N N 26.525 5.200  16.972 4.290   -0.531 0.105  NAA 7BO 14 
7BO CAB C9  C 0 1 N N N 27.852 5.456  17.137 3.169   0.181  -0.123 CAB 7BO 15 
7BO OAD O6  O 0 1 N N N 28.303 5.995  18.129 3.226   1.389  -0.215 OAD 7BO 16 
7BO CAC C10 C 0 1 N N N 28.713 5.019  15.908 1.844   -0.523 -0.265 CAC 7BO 17 
7BO CAE C11 C 0 1 N N N 30.063 4.523  16.424 0.742   0.508  -0.517 CAE 7BO 18 
7BO CAF C12 C 0 1 Y N N 29.998 3.511  17.554 -0.582  -0.197 -0.659 CAF 7BO 19 
7BO CAH C13 C 0 1 Y N N 28.920 2.758  17.930 -1.708  0.045  0.053  CAH 7BO 20 
7BO NAG N2  N 0 1 Y N N 30.981 3.254  18.391 -0.878  -1.180 -1.516 NAG 7BO 21 
7BO NAJ N3  N 0 1 Y N N 30.573 2.287  19.251 -2.105  -1.528 -1.343 NAJ 7BO 22 
7BO NAI N4  N 0 1 Y N N 29.287 2.036  18.960 -2.641  -0.819 -0.412 NAI 7BO 23 
7BO CAR C14 C 0 1 N N R 28.562 1.102  19.789 -4.023  -0.926 0.061  CAR 7BO 24 
7BO CBA C15 C 0 1 N N N 27.950 2.027  20.858 -4.027  -1.270 1.528  CBA 7BO 25 
7BO OBC O7  O 0 1 N N N 28.460 2.082  21.953 -3.924  -0.296 2.446  OBC 7BO 26 
7BO OBB O8  O 0 1 N N N 26.884 2.634  20.514 -4.122  -2.422 1.878  OBB 7BO 27 
7BO OAS O9  O 0 1 N N N 27.633 0.572  18.957 -4.693  0.321  -0.138 OAS 7BO 28 
7BO CAQ C16 C 0 1 N N N 29.465 0.034  20.326 -4.747  -2.024 -0.723 CAQ 7BO 29 
7BO CAP C17 C 0 1 N N S 28.551 -0.992 21.080 -6.207  -2.089 -0.265 CAP 7BO 30 
7BO OBD O10 O 0 1 N N N 29.360 -2.140 21.388 -6.909  -3.061 -1.042 OBD 7BO 31 
7BO CAO C18 C 0 1 N N R 27.410 -1.437 20.191 -6.853  -0.714 -0.458 CAO 7BO 32 
7BO NAN N5  N 0 1 N N N 26.496 -2.295 20.976 -8.229  -0.744 0.045  NAN 7BO 33 
7BO CAL C19 C 0 1 N N N 25.862 -3.361 20.456 -9.227  -1.181 -0.747 CAL 7BO 34 
7BO OAM O11 O 0 1 N N N 25.846 -3.665 19.254 -8.987  -1.549 -1.878 OAM 7BO 35 
7BO CAK C20 C 0 1 N N N 25.071 -4.113 21.509 -10.642 -1.212 -0.229 CAK 7BO 36 
7BO CAT C21 C 0 1 N N R 26.668 -0.251 19.648 -6.048  0.333  0.315  CAT 7BO 37 
7BO CAU C22 C 0 1 N N R 25.621 -0.558 18.579 -6.652  1.719  0.078  CAU 7BO 38 
7BO OAZ O12 O 0 1 N N N 26.045 -1.424 17.544 -6.721  1.975  -1.326 OAZ 7BO 39 
7BO CAV C23 C 0 1 N N R 25.148 0.758  17.832 -5.775  2.779  0.747  CAV 7BO 40 
7BO OAY O13 O 0 1 N N N 24.859 1.739  18.853 -5.706  2.523  2.152  OAY 7BO 41 
7BO CAW C24 C 0 1 N N N 23.928 0.461  17.020 -6.379  4.165  0.510  CAW 7BO 42 
7BO OAX O14 O 0 1 N N N 23.649 1.623  16.158 -5.501  5.163  1.034  OAX 7BO 43 
7BO H1  H1  H 0 1 N N N 21.331 8.073  21.549 11.680  0.776  -0.175 H1  7BO 44 
7BO H2  H2  H 0 1 N N N 22.510 6.063  20.833 9.548   1.958  0.196  H2  7BO 45 
7BO H3  H3  H 0 1 N N N 20.551 6.953  18.634 10.830  2.303  -1.938 H3  7BO 46 
7BO H4  H4  H 0 1 N N N 20.053 6.295  20.230 9.811   1.064  -2.710 H4  7BO 47 
7BO H5  H5  H 0 1 N N N 23.770 7.919  21.963 10.431  0.280  1.890  H5  7BO 48 
7BO H6  H6  H 0 1 N N N 25.604 9.869  20.768 9.442   -2.414 2.582  H6  7BO 49 
7BO H7  H7  H 0 1 N N N 23.935 9.238  19.165 9.151   -1.960 0.254  H7  7BO 50 
7BO H8  H8  H 0 1 N N N 22.690 9.948  22.411 12.372  -1.038 1.432  H8  7BO 51 
7BO H9  H9  H 0 1 N N N 21.327 9.943  20.148 11.030  -0.400 -2.150 H9  7BO 52 
7BO H10 H10 H 0 1 N N N 20.168 4.630  18.569 8.938   3.263  -3.036 H10 7BO 53 
7BO H11 H11 H 0 1 N N N 24.717 6.443  20.233 7.951   0.595  1.419  H11 7BO 54 
7BO H12 H12 H 0 1 N N N 26.257 7.573  18.343 6.725   -1.573 -0.343 H12 7BO 55 
7BO H13 H13 H 0 1 N N N 24.811 7.393  17.293 6.460   -1.427 1.411  H13 7BO 56 
7BO H14 H14 H 0 1 N N N 24.627 5.001  17.910 5.531   0.849  1.081  H14 7BO 57 
7BO H15 H15 H 0 1 N N N 26.017 5.165  19.036 5.797   0.703  -0.673 H15 7BO 58 
7BO H16 H16 H 0 1 N N N 26.186 4.806  16.118 4.244   -1.497 0.179  H16 7BO 59 
7BO H17 H17 H 0 1 N N N 28.863 5.876  15.235 1.890   -1.219 -1.103 H17 7BO 60 
7BO H18 H18 H 0 1 N N N 28.202 4.211  15.364 1.625   -1.072 0.651  H18 7BO 61 
7BO H19 H19 H 0 1 N N N 30.598 4.058  15.583 0.696   1.203  0.321  H19 7BO 62 
7BO H20 H20 H 0 1 N N N 30.630 5.395  16.782 0.961   1.057  -1.433 H20 7BO 63 
7BO H21 H21 H 0 1 N N N 27.946 2.758  17.464 -1.837  0.780  0.834  H21 7BO 64 
7BO H22 H22 H 0 1 N N N 27.943 2.647  22.515 -3.931  -0.566 3.375  H22 7BO 65 
7BO H23 H23 H 0 1 N N N 29.994 -0.465 19.501 -4.709  -1.796 -1.788 H23 7BO 66 
7BO H24 H24 H 0 1 N N N 30.198 0.471  21.021 -4.264  -2.983 -0.537 H24 7BO 67 
7BO H25 H25 H 0 1 N N N 28.157 -0.526 21.995 -6.247  -2.367 0.789  H25 7BO 68 
7BO H26 H26 H 0 1 N N N 30.082 -1.878 21.947 -6.549  -3.955 -0.972 H26 7BO 69 
7BO H27 H27 H 0 1 N N N 27.820 -2.017 19.351 -6.859  -0.460 -1.518 H27 7BO 70 
7BO H28 H28 H 0 1 N N N 26.342 -2.072 21.939 -8.421  -0.449 0.950  H28 7BO 71 
7BO H29 H29 H 0 1 N N N 24.512 -4.932 21.033 -10.949 -0.204 0.050  H29 7BO 72 
7BO H30 H30 H 0 1 N N N 25.761 -4.527 22.259 -11.306 -1.592 -1.006 H30 7BO 73 
7BO H31 H31 H 0 1 N N N 24.366 -3.425 21.999 -10.695 -1.862 0.644  H31 7BO 74 
7BO H32 H32 H 0 1 N N N 26.200 0.307  20.472 -6.077  0.101  1.380  H32 7BO 75 
7BO H33 H33 H 0 1 N N N 24.740 -0.986 19.079 -7.655  1.756  0.504  H33 7BO 76 
7BO H34 H34 H 0 1 N N N 26.071 -2.317 17.868 -5.863  1.958  -1.771 H34 7BO 77 
7BO H35 H35 H 0 1 N N N 25.960 1.106  17.177 -4.772  2.742  0.322  H35 7BO 78 
7BO H36 H36 H 0 1 N N N 25.653 1.940  19.334 -6.564  2.540  2.597  H36 7BO 79 
7BO H37 H37 H 0 1 N N N 23.073 0.280  17.687 -6.514  4.324  -0.559 H37 7BO 80 
7BO H38 H38 H 0 1 N N N 24.103 -0.429 16.398 -7.345  4.231  1.012  H38 7BO 81 
7BO H39 H39 H 0 1 N N N 22.875 1.451  15.634 -5.821  6.068  0.919  H39 7BO 82 
# 
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 
7BO CAC CAE SING N N 1  
7BO CAC CAB SING N N 2  
7BO OAX CAW SING N N 3  
7BO CAE CAF SING N N 4  
7BO NAA CAB SING N N 5  
7BO NAA CBE SING N N 6  
7BO CAW CAV SING N N 7  
7BO CAB OAD DOUB N N 8  
7BO OAZ CAU SING N N 9  
7BO CAF CAH DOUB Y N 10 
7BO CAF NAG SING Y N 11 
7BO CAV CAU SING N N 12 
7BO CAV OAY SING N N 13 
7BO CAH NAI SING Y N 14 
7BO CBE CBQ SING N N 15 
7BO CBQ C1  SING N N 16 
7BO NAG NAJ DOUB Y N 17 
7BO CAU CAT SING N N 18 
7BO O5  C1  SING N N 19 
7BO O5  C5  SING N N 20 
7BO O6  C6  SING N N 21 
7BO OAS CAT SING N N 22 
7BO OAS CAR SING N N 23 
7BO NAI NAJ SING Y N 24 
7BO NAI CAR SING N N 25 
7BO OAM CAL DOUB N N 26 
7BO C1  C2  SING N N 27 
7BO C6  C5  SING N N 28 
7BO CAT CAO SING N N 29 
7BO O4  C4  SING N N 30 
7BO CAR CAQ SING N N 31 
7BO CAR CBA SING N N 32 
7BO C2  O2  SING N N 33 
7BO C2  C3  SING N N 34 
7BO C5  C4  SING N N 35 
7BO CAO NAN SING N N 36 
7BO CAO CAP SING N N 37 
7BO CAQ CAP SING N N 38 
7BO CAL NAN SING N N 39 
7BO CAL CAK SING N N 40 
7BO OBB CBA DOUB N N 41 
7BO C4  C3  SING N N 42 
7BO CBA OBC SING N N 43 
7BO CAP OBD SING N N 44 
7BO C3  O3  SING N N 45 
7BO C4  H1  SING N N 46 
7BO C5  H2  SING N N 47 
7BO C6  H3  SING N N 48 
7BO C6  H4  SING N N 49 
7BO C3  H5  SING N N 50 
7BO O2  H6  SING N N 51 
7BO C2  H7  SING N N 52 
7BO O3  H8  SING N N 53 
7BO O4  H9  SING N N 54 
7BO O6  H10 SING N N 55 
7BO C1  H11 SING N N 56 
7BO CBQ H12 SING N N 57 
7BO CBQ H13 SING N N 58 
7BO CBE H14 SING N N 59 
7BO CBE H15 SING N N 60 
7BO NAA H16 SING N N 61 
7BO CAC H17 SING N N 62 
7BO CAC H18 SING N N 63 
7BO CAE H19 SING N N 64 
7BO CAE H20 SING N N 65 
7BO CAH H21 SING N N 66 
7BO OBC H22 SING N N 67 
7BO CAQ H23 SING N N 68 
7BO CAQ H24 SING N N 69 
7BO CAP H25 SING N N 70 
7BO OBD H26 SING N N 71 
7BO CAO H27 SING N N 72 
7BO NAN H28 SING N N 73 
7BO CAK H29 SING N N 74 
7BO CAK H30 SING N N 75 
7BO CAK H31 SING N N 76 
7BO CAT H32 SING N N 77 
7BO CAU H33 SING N N 78 
7BO OAZ H34 SING N N 79 
7BO CAV H35 SING N N 80 
7BO OAY H36 SING N N 81 
7BO CAW H37 SING N N 82 
7BO CAW H38 SING N N 83 
7BO OAX H39 SING N N 84 
# 
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 
7BO InChI            InChI                1.03  
;InChI=1S/C24H39N5O14/c1-10(32)26-17-12(33)6-24(23(40)41,43-22(17)18(36)13(34)8-30)29-7-11(27-28-29)2-3-16(35)25-5-4-14-19(37)21(39)20(38)15(9-31)42-14/h7,12-15,17-22,30-31,33-34,36-39H,2-6,8-9H2,1H3,(H,25,35)(H,26,32)(H,40,41)/t12-,13+,14-,15+,17+,18+,19-,20-,21+,22+,24+/m0/s1
;
7BO InChIKey         InChI                1.03  AWGVVHYVQYXEMI-QRSXIJLLSA-N 
7BO SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(CCC(=O)NCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)C(O)=O" 
7BO SMILES           CACTVS               3.385 "CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(n2cc(CCC(=O)NCC[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nn2)C(O)=O" 
7BO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)n2cc(nn2)CCC(=O)NCC[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O" 
7BO SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)n2cc(nn2)CCC(=O)NCCC3C(C(C(C(O3)CO)O)O)O)O" 
# 
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 
7BO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-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 
7BO "Create component"   2016-09-29 EBI  
7BO "Initial release"    2017-05-31 RCSB 
7BO "Obsolete component" 2018-02-06 EBI  
# 
