data_A1L2I
# 
_chem_comp.id                                    A1L2I 
_chem_comp.name                                  Acarviosin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H25 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-21 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        335.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L2I 
_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        8YIF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1L2I C4C C1  C 0 1 N N N N N N 4.707  17.946 -21.114 -5.401 0.936  1.415  C4C A1L2I 1  
A1L2I O4C O1  O 0 1 N N N N N N 3.750  17.821 -22.179 -4.479 0.006  0.842  O4C A1L2I 2  
A1L2I C1B C2  C 0 1 N N S N N N 4.223  17.244 -23.368 -4.018 0.373  -0.460 C1B A1L2I 3  
A1L2I O2B O2  O 0 1 N N N N N N 3.737  19.324 -24.432 -4.083 -1.952 -1.124 O2B A1L2I 4  
A1L2I C2B C3  C 0 1 N N R N N N 3.519  17.920 -24.533 -3.244 -0.796 -1.075 C2B A1L2I 5  
A1L2I C4A C4  C 0 1 N N R N N N -0.136 12.808 -26.768 4.114  -0.336 0.068  C4A A1L2I 6  
A1L2I C3B C5  C 0 1 N N S N N N 2.031  17.604 -24.490 -2.013 -1.093 -0.213 C3B A1L2I 7  
A1L2I O3B O3  O 0 1 N N N N N N 1.400  18.174 -25.628 -1.245 -2.135 -0.819 O3B A1L2I 8  
A1L2I C4B C6  C 0 1 N N S N N N 1.812  16.091 -24.453 -1.162 0.175  -0.104 C4B A1L2I 9  
A1L2I N4B N1  N 0 1 N N N N N N 0.387  15.733 -24.304 -0.017 -0.077 0.782  N4B A1L2I 10 
A1L2I C5B C7  C 0 1 N N R N N N 2.587  15.487 -23.279 -2.016 1.306  0.474  C5B A1L2I 11 
A1L2I O5B O4  O 0 1 N N N N N N 3.978  15.853 -23.363 -3.160 1.510  -0.359 O5B A1L2I 12 
A1L2I C6B C8  C 0 1 N N N N N N 2.556  13.975 -23.261 -1.190 2.592  0.530  C6B A1L2I 13 
A1L2I C1A C9  C 0 1 N N S N N N -0.399 15.490 -25.544 1.146  -0.548 0.019  C1A A1L2I 14 
A1L2I C2A C10 C 0 1 N N S N N N -1.446 14.375 -25.360 2.037  -1.400 0.926  C2A A1L2I 15 
A1L2I O2A O5  O 0 1 N N N N N N -2.244 14.571 -24.196 2.291  -0.699 2.145  O2A A1L2I 16 
A1L2I C3A C11 C 0 1 N N S N N N -0.646 13.075 -25.352 3.361  -1.662 0.197  C3A A1L2I 17 
A1L2I O3A O6  O 0 1 N N N N N N -1.429 11.979 -24.899 3.097  -2.192 -1.104 O3A A1L2I 18 
A1L2I O4A O7  O 0 1 N N N N N N 0.743  11.690 -26.808 4.585  0.068  1.356  O4A A1L2I 19 
A1L2I C5A C12 C 0 1 N N N N N N 0.473  14.047 -27.397 3.204  0.724  -0.481 C5A A1L2I 20 
A1L2I C7A C13 C 0 1 N N N N N N 0.450  15.209 -26.757 1.913  0.633  -0.498 C7A A1L2I 21 
A1L2I C6A C14 C 0 1 N N N N N N 0.844  13.919 -28.850 3.833  1.971  -1.046 C6A A1L2I 22 
A1L2I O6A O8  O 0 1 N N N N N N -0.290 13.953 -29.703 2.809  2.851  -1.514 O6A A1L2I 23 
A1L2I H1  H1  H 0 1 N N N N N N 4.225  18.408 -20.240 -6.279 1.019  0.774  H1  A1L2I 24 
A1L2I H2  H2  H 0 1 N N N N N N 5.083  16.949 -20.841 -5.703 0.586  2.402  H2  A1L2I 25 
A1L2I H3  H3  H 0 1 N N N N N N 5.545  18.576 -21.446 -4.924 1.911  1.506  H3  A1L2I 26 
A1L2I H4  H4  H 0 1 N N N N N N 5.303  17.428 -23.466 -4.872 0.617  -1.093 H4  A1L2I 27 
A1L2I H5  H5  H 0 1 N N N N N N 4.670  19.503 -24.460 -4.883 -1.835 -1.655 H5  A1L2I 28 
A1L2I H6  H6  H 0 1 N N N N N N 3.938  17.536 -25.475 -2.927 -0.532 -2.084 H6  A1L2I 29 
A1L2I H7  H7  H 0 1 N N N N N N -1.020 12.556 -27.372 4.963  -0.467 -0.603 H7  A1L2I 30 
A1L2I H8  H8  H 0 1 N N N N N N 1.609  18.038 -23.572 -2.332 -1.405 0.782  H8  A1L2I 31 
A1L2I H9  H9  H 0 1 N N N N N N 0.470  17.979 -25.606 -1.726 -2.967 -0.926 H9  A1L2I 32 
A1L2I H10 H10 H 0 1 N N N N N N 2.199  15.658 -25.387 -0.801 0.458  -1.093 H10 A1L2I 33 
A1L2I H11 H11 H 0 1 N N N N N N -0.058 16.480 -23.810 -0.261 -0.732 1.510  H11 A1L2I 34 
A1L2I H13 H13 H 0 1 N N N N N N 2.156  15.864 -22.340 -2.342 1.039  1.479  H13 A1L2I 35 
A1L2I H14 H14 H 0 1 N N N N N N 3.128  13.606 -22.397 -0.932 2.903  -0.482 H14 A1L2I 36 
A1L2I H15 H15 H 0 1 N N N N N N 1.514  13.631 -23.184 -1.771 3.377  1.014  H15 A1L2I 37 
A1L2I H16 H16 H 0 1 N N N N N N 3.003  13.588 -24.189 -0.277 2.413  1.099  H16 A1L2I 38 
A1L2I H17 H17 H 0 1 N N N N N N -0.960 16.412 -25.755 0.805  -1.151 -0.823 H17 A1L2I 39 
A1L2I H18 H18 H 0 1 N N N N N N -2.093 14.371 -26.249 1.543  -2.347 1.140  H18 A1L2I 40 
A1L2I H19 H19 H 0 1 N N N N N N -2.874 13.864 -24.121 2.851  -1.182 2.767  H19 A1L2I 41 
A1L2I H20 H20 H 0 1 N N N N N N 0.223  13.208 -24.691 3.960  -2.370 0.769  H20 A1L2I 42 
A1L2I H21 H21 H 0 1 N N N N N N -1.741 12.154 -24.019 3.891  -2.367 -1.626 H21 A1L2I 43 
A1L2I H22 H22 H 0 1 N N N N N N 0.321  10.940 -26.405 5.073  0.902  1.352  H22 A1L2I 44 
A1L2I H24 H24 H 0 1 N N N N N N 1.080  16.004 -27.129 1.354  1.460  -0.911 H24 A1L2I 45 
A1L2I H26 H26 H 0 1 N N N N N N 1.369  12.964 -28.998 4.413  2.470  -0.270 H26 A1L2I 46 
A1L2I H27 H27 H 0 1 N N N N N N 1.513  14.750 -29.118 4.489  1.704  -1.875 H27 A1L2I 47 
A1L2I H28 H28 H 0 1 N N N N N N -0.010 13.869 -30.607 3.142  3.676  -1.893 H28 A1L2I 48 
# 
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 
A1L2I O6A C6A SING N N 1  
A1L2I C6A C5A SING N N 2  
A1L2I C5A C4A SING N N 3  
A1L2I C5A C7A DOUB N N 4  
A1L2I O4A C4A SING N N 5  
A1L2I C4A C3A SING N N 6  
A1L2I C7A C1A SING N N 7  
A1L2I O3B C3B SING N N 8  
A1L2I C1A C2A SING N N 9  
A1L2I C1A N4B SING N N 10 
A1L2I C2A C3A SING N N 11 
A1L2I C2A O2A SING N N 12 
A1L2I C3A O3A SING N N 13 
A1L2I C2B C3B SING N N 14 
A1L2I C2B O2B SING N N 15 
A1L2I C2B C1B SING N N 16 
A1L2I C3B C4B SING N N 17 
A1L2I C4B N4B SING N N 18 
A1L2I C4B C5B SING N N 19 
A1L2I C1B O5B SING N N 20 
A1L2I C1B O4C SING N N 21 
A1L2I O5B C5B SING N N 22 
A1L2I C5B C6B SING N N 23 
A1L2I O4C C4C SING N N 24 
A1L2I C4C H1  SING N N 25 
A1L2I C4C H2  SING N N 26 
A1L2I C4C H3  SING N N 27 
A1L2I C1B H4  SING N N 28 
A1L2I O2B H5  SING N N 29 
A1L2I C2B H6  SING N N 30 
A1L2I C4A H7  SING N N 31 
A1L2I C3B H8  SING N N 32 
A1L2I O3B H9  SING N N 33 
A1L2I C4B H10 SING N N 34 
A1L2I N4B H11 SING N N 35 
A1L2I C5B H13 SING N N 36 
A1L2I C6B H14 SING N N 37 
A1L2I C6B H15 SING N N 38 
A1L2I C6B H16 SING N N 39 
A1L2I C1A H17 SING N N 40 
A1L2I C2A H18 SING N N 41 
A1L2I O2A H19 SING N N 42 
A1L2I C3A H20 SING N N 43 
A1L2I O3A H21 SING N N 44 
A1L2I O4A H22 SING N N 45 
A1L2I C7A H24 SING N N 46 
A1L2I C6A H26 SING N N 47 
A1L2I C6A H27 SING N N 48 
A1L2I O6A H28 SING N N 49 
# 
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 
A1L2I InChI            InChI                1.06  "InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7+,8-,9-,10+,11+,12+,13-,14+/m1/s1" 
A1L2I InChIKey         InChI                1.06  KFHKERRGDZTZQJ-SHCNSHNESA-N                                                                                                                       
A1L2I SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1O[C@H](C)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O"                                                                  
A1L2I SMILES           CACTVS               3.385 "CO[CH]1O[CH](C)[CH](N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O"                                                                             
A1L2I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO"                                                               
A1L2I SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(C(O1)OC)O)O)NC2C=C(C(C(C2O)O)O)CO"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L2I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L2I "Create component" 2024-06-21 PDBJ 
A1L2I "Initial release"  2024-07-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L2I 
_pdbx_chem_comp_synonyms.name         "(1~{S},2~{S},3~{R},6~{S})-4-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
