data_9L2
# 
_chem_comp.id                                    9L2 
_chem_comp.name                                  "(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-31 
_chem_comp.pdbx_modified_date                    2017-09-22 
_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                        305.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9L2 
_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        5O50 
_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 
9L2 "O6'" O1  O 0 1 N N N 33.292 18.763 27.271 3.287  3.418  0.145  "O6'" 9L2 1  
9L2 "C6'" C1  C 0 1 N N N 32.263 19.549 27.879 3.554  2.299  -0.703 "C6'" 9L2 2  
9L2 "C5'" C2  C 0 1 N N R 32.412 21.027 27.570 3.155  1.008  0.014  "C5'" 9L2 3  
9L2 "C4'" C3  C 0 1 N N S 32.548 21.260 26.054 3.555  -0.197 -0.842 "C4'" 9L2 4  
9L2 "O4'" O2  O 0 1 N N N 31.341 20.828 25.394 4.975  -0.218 -1.004 "O4'" 9L2 5  
9L2 "C3'" C4  C 0 1 N N R 32.821 22.720 25.744 3.099  -1.482 -0.145 "C3'" 9L2 6  
9L2 "O3'" O3  O 0 1 N N N 33.134 22.830 24.342 3.402  -2.608 -0.972 "O3'" 9L2 7  
9L2 "O5'" O4  O 0 1 N N N 33.535 21.560 28.283 1.742  0.995  0.222  "O5'" 9L2 8  
9L2 "C1'" C5  C 0 1 N N R 33.670 22.973 28.107 1.264  -0.162 0.912  "C1'" 9L2 9  
9L2 "C2'" C6  C 0 1 N N R 33.957 23.262 26.622 1.587  -1.413 0.091  "C2'" 9L2 10 
9L2 "N2'" N1  N 0 1 N N N 34.131 24.717 26.425 1.150  -2.608 0.826  "N2'" 9L2 11 
9L2 C1    C7  C 0 1 Y N N 34.761 23.415 28.996 -0.228 -0.055 1.098  C1    9L2 12 
9L2 N2    N2  N 0 1 Y N N 36.074 23.242 28.773 -0.864 0.057  2.285  N2    9L2 13 
9L2 C3    C8  C 0 1 Y N N 36.774 23.748 29.805 -2.204 0.128  2.026  C3    9L2 14 
9L2 C4    C9  C 0 1 Y N N 35.853 24.239 30.704 -2.345 0.057  0.677  C4    9L2 15 
9L2 N5    N3  N 0 1 Y N N 34.613 24.033 30.182 -1.112 -0.049 0.141  N5    9L2 16 
9L2 C6    C10 C 0 1 Y N N 36.147 24.907 32.002 -3.625 0.096  -0.073 C6    9L2 17 
9L2 C7    C11 C 0 1 Y N N 37.437 25.346 32.319 -3.624 0.013  -1.464 C7    9L2 18 
9L2 C8    C12 C 0 1 Y N N 37.664 25.984 33.535 -4.817 0.050  -2.156 C8    9L2 19 
9L2 C9    C13 C 0 1 Y N N 36.627 26.181 34.445 -6.013 0.168  -1.472 C9    9L2 20 
9L2 C10   C14 C 0 1 Y N N 35.344 25.756 34.131 -6.021 0.250  -0.091 C10   9L2 21 
9L2 C11   C15 C 0 1 Y N N 35.110 25.106 32.915 -4.833 0.209  0.612  C11   9L2 22 
9L2 H1    H1  H 0 1 N N N 33.162 17.847 27.489 3.516  4.272  -0.247 H1    9L2 23 
9L2 H2    H2  H 0 1 N N N 31.287 19.206 27.505 2.979  2.395  -1.624 H2    9L2 24 
9L2 H3    H3  H 0 1 N N N 32.308 19.409 28.969 4.617  2.269  -0.941 H3    9L2 25 
9L2 H4    H4  H 0 1 N N N 31.498 21.538 27.906 3.665  0.955  0.977  H4    9L2 26 
9L2 H5    H5  H 0 1 N N N 33.397 20.663 25.691 3.078  -0.123 -1.819 H5    9L2 27 
9L2 H6    H6  H 0 1 N N N 31.180 19.914 25.595 5.333  0.570  -1.436 H6    9L2 28 
9L2 H7    H7  H 0 1 N N N 31.911 23.298 25.963 3.613  -1.581 0.810  H7    9L2 29 
9L2 H8    H8  H 0 1 N N N 33.309 23.739 24.126 4.344  -2.709 -1.169 H8    9L2 30 
9L2 H9    H9  H 0 1 N N N 32.736 23.481 28.390 1.748  -0.230 1.886  H9    9L2 31 
9L2 H10   H10 H 0 1 N N N 34.888 22.747 26.343 1.070  -1.364 -0.867 H10   9L2 32 
9L2 H11   H11 H 0 1 N N N 34.875 25.046 27.006 1.357  -3.448 0.306  H11   9L2 33 
9L2 H12   H12 H 0 1 N N N 34.351 24.900 25.467 1.565  -2.639 1.745  H12   9L2 34 
9L2 H14   H14 H 0 1 N N N 36.470 22.805 27.965 -0.447 0.081  3.160  H14   9L2 35 
9L2 H15   H15 H 0 1 N N N 37.849 23.766 29.908 -2.997 0.222  2.753  H15   9L2 36 
9L2 H17   H17 H 0 1 N N N 38.250 25.191 31.626 -2.690 -0.079 -2.000 H17   9L2 37 
9L2 H18   H18 H 0 1 N N N 38.658 26.331 33.777 -4.817 -0.014 -3.234 H18   9L2 38 
9L2 H19   H19 H 0 1 N N N 36.821 26.663 35.392 -6.945 0.196  -2.017 H19   9L2 39 
9L2 H20   H20 H 0 1 N N N 34.531 25.926 34.821 -6.957 0.342  0.439  H20   9L2 40 
9L2 H21   H21 H 0 1 N N N 34.116 24.754 32.680 -4.841 0.269  1.690  H21   9L2 41 
# 
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 
9L2 "O3'" "C3'" SING N N 1  
9L2 "O4'" "C4'" SING N N 2  
9L2 "C3'" "C4'" SING N N 3  
9L2 "C3'" "C2'" SING N N 4  
9L2 "C4'" "C5'" SING N N 5  
9L2 "N2'" "C2'" SING N N 6  
9L2 "C2'" "C1'" SING N N 7  
9L2 "O6'" "C6'" SING N N 8  
9L2 "C5'" "C6'" SING N N 9  
9L2 "C5'" "O5'" SING N N 10 
9L2 "C1'" "O5'" SING N N 11 
9L2 "C1'" C1    SING N N 12 
9L2 N2    C1    SING Y N 13 
9L2 N2    C3    SING Y N 14 
9L2 C1    N5    DOUB Y N 15 
9L2 C3    C4    DOUB Y N 16 
9L2 N5    C4    SING Y N 17 
9L2 C4    C6    SING N N 18 
9L2 C6    C7    DOUB Y N 19 
9L2 C6    C11   SING Y N 20 
9L2 C7    C8    SING Y N 21 
9L2 C11   C10   DOUB Y N 22 
9L2 C8    C9    DOUB Y N 23 
9L2 C10   C9    SING Y N 24 
9L2 "O6'" H1    SING N N 25 
9L2 "C6'" H2    SING N N 26 
9L2 "C6'" H3    SING N N 27 
9L2 "C5'" H4    SING N N 28 
9L2 "C4'" H5    SING N N 29 
9L2 "O4'" H6    SING N N 30 
9L2 "C3'" H7    SING N N 31 
9L2 "O3'" H8    SING N N 32 
9L2 "C1'" H9    SING N N 33 
9L2 "C2'" H10   SING N N 34 
9L2 "N2'" H11   SING N N 35 
9L2 "N2'" H12   SING N N 36 
9L2 N2    H14   SING N N 37 
9L2 C3    H15   SING N N 38 
9L2 C7    H17   SING N N 39 
9L2 C8    H18   SING N N 40 
9L2 C9    H19   SING N N 41 
9L2 C10   H20   SING N N 42 
9L2 C11   H21   SING N N 43 
# 
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 
9L2 InChI            InChI                1.03  "InChI=1S/C15H19N3O4/c16-11-13(21)12(20)10(7-19)22-14(11)15-17-6-9(18-15)8-4-2-1-3-5-8/h1-6,10-14,19-21H,7,16H2,(H,17,18)/t10-,11-,12-,13-,14-/m1/s1" 
9L2 InChIKey         InChI                1.03  XNWVPLWFFIGCKG-DHGKCCLASA-N                                                                                                                           
9L2 SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]cc(n2)c3ccccc3"                                                                                      
9L2 SMILES           CACTVS               3.385 "N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccccc3"                                                                                              
9L2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c[nH]c(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N"                                                                                   
9L2 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c[nH]c(n2)C3C(C(C(C(O3)CO)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 
9L2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9L2 "Create component" 2017-05-31 EBI  
9L2 "Initial release"  2017-09-27 RCSB 
# 
