data_CNK
# 
_chem_comp.id                                    CNK 
_chem_comp.name                                  "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-triol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-28 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        357.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CNK 
_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        6F3U 
_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 
CNK "O5'" O1  O 0 1 N N N 33.530 21.637 28.316 -2.684 -1.014 -0.053 "O5'" CNK 1  
CNK "C5'" C1  C 0 1 N N R 32.388 21.120 27.602 -4.079 -1.113 0.243  "C5'" CNK 2  
CNK "C4'" C2  C 0 1 N N S 32.579 21.330 26.087 -4.819 0.065  -0.396 "C4'" CNK 3  
CNK "C3'" C3  C 0 1 N N R 32.894 22.786 25.769 -4.223 1.376  0.126  "C3'" CNK 4  
CNK "C2'" C4  C 0 1 N N R 34.047 23.296 26.640 -2.722 1.399  -0.178 "C2'" CNK 5  
CNK "C1'" C5  C 0 1 N N S 33.712 23.044 28.112 -2.063 0.169  0.453  "C1'" CNK 6  
CNK C1    C6  C 0 1 Y N N 34.763 23.538 29.066 -0.596 0.153  0.108  C1    CNK 7  
CNK "O2'" O2  O 0 1 N N N 34.252 24.695 26.430 -2.142 2.585  0.369  "O2'" CNK 8  
CNK "O3'" O3  O 0 1 N N N 33.215 22.909 24.381 -4.858 2.481  -0.520 "O3'" CNK 9  
CNK "O4'" O4  O 0 1 N N N 31.388 20.918 25.417 -6.205 0.000  -0.055 "O4'" CNK 10 
CNK "C6'" C7  C 0 1 N N N 32.241 19.665 27.992 -4.628 -2.425 -0.319 "C6'" CNK 11 
CNK "O6'" O5  O 0 1 N N N 33.263 18.838 27.421 -4.019 -3.526 0.359  "O6'" CNK 12 
CNK N5    N1  N 0 1 Y N N 34.533 24.046 30.289 0.438  0.087  0.991  N5    CNK 13 
CNK C4    C8  C 0 1 Y N N 35.771 24.355 30.803 1.578  0.098  0.231  C4    CNK 14 
CNK N3    N2  N 0 1 Y N N 36.735 24.030 29.952 1.200  0.168  -1.027 N3    CNK 15 
CNK N2    N3  N 0 1 Y N N 36.092 23.533 28.865 -0.084 0.195  -1.093 N2    CNK 16 
CNK C6    C9  C 0 1 Y N N 35.949 24.902 32.160 2.966  0.043  0.730  C6    CNK 17 
CNK C11   C10 C 0 1 Y N N 34.920 24.742 33.082 3.224  0.092  2.091  C11   CNK 18 
CNK C10   C11 C 0 1 Y N N 35.030 25.233 34.395 4.529  0.039  2.566  C10   CNK 19 
CNK C9    C12 C 0 1 Y N N 36.154 25.871 34.803 5.587  -0.062 1.714  C9    CNK 20 
CNK C8    C13 C 0 1 Y N N 37.239 26.072 33.919 5.372  -0.114 0.326  C8    CNK 21 
CNK C7    C14 C 0 1 Y N N 37.159 25.584 32.575 4.049  -0.068 -0.177 C7    CNK 22 
CNK C15   C15 C 0 1 Y N N 38.403 26.751 34.352 6.447  -0.217 -0.574 C15   CNK 23 
CNK C14   C16 C 0 1 Y N N 39.446 26.952 33.510 6.203  -0.265 -1.912 C14   CNK 24 
CNK C13   C17 C 0 1 Y N N 39.380 26.495 32.186 4.901  -0.214 -2.405 C13   CNK 25 
CNK C12   C18 C 0 1 Y N N 38.280 25.823 31.733 3.835  -0.126 -1.561 C12   CNK 26 
CNK H1    H1  H 0 1 N N N 31.482 21.661 27.914 -4.224 -1.091 1.323  H1    CNK 27 
CNK H2    H2  H 0 1 N N N 33.425 20.710 25.757 -4.708 0.021  -1.479 H2    CNK 28 
CNK H3    H3  H 0 1 N N N 32.002 23.389 25.994 -4.378 1.444  1.203  H3    CNK 29 
CNK H4    H4  H 0 1 N N N 34.959 22.736 26.383 -2.569 1.382  -1.257 H4    CNK 30 
CNK H5    H5  H 0 1 N N N 32.770 23.566 28.338 -2.182 0.208  1.535  H5    CNK 31 
CNK H6    H6  H 0 1 N N N 34.969 24.996 26.976 -2.516 3.404  0.018  H6    CNK 32 
CNK H7    H7  H 0 1 N N N 33.412 23.816 24.180 -4.529 3.345  -0.236 H7    CNK 33 
CNK H8    H8  H 0 1 N N N 31.205 20.009 25.625 -6.736 0.718  -0.427 H8    CNK 34 
CNK H9    H9  H 0 1 N N N 31.261 19.304 27.646 -5.708 -2.460 -0.172 H9    CNK 35 
CNK H10   H10 H 0 1 N N N 32.295 19.586 29.088 -4.404 -2.487 -1.385 H10   CNK 36 
CNK H11   H11 H 0 1 N N N 33.130 17.937 27.692 -4.321 -4.392 0.053  H11   CNK 37 
CNK H12   H12 H 0 1 N N N 33.646 24.173 30.733 0.379  0.041  1.958  H12   CNK 38 
CNK H13   H13 H 0 1 N N N 34.017 24.230 32.783 2.404  0.172  2.788  H13   CNK 39 
CNK H14   H14 H 0 1 N N N 34.210 25.100 35.086 4.707  0.079  3.631  H14   CNK 40 
CNK H15   H15 H 0 1 N N N 36.222 26.231 35.819 6.593  -0.101 2.105  H15   CNK 41 
CNK H16   H16 H 0 1 N N N 38.461 27.114 35.368 7.461  -0.258 -0.205 H16   CNK 42 
CNK H17   H17 H 0 1 N N N 40.330 27.465 33.860 7.030  -0.344 -2.602 H17   CNK 43 
CNK H18   H18 H 0 1 N N N 40.208 26.676 31.517 4.734  -0.254 -3.472 H18   CNK 44 
CNK H19   H19 H 0 1 N N N 38.261 25.466 30.714 2.831  -0.087 -1.957 H19   CNK 45 
# 
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 
CNK "O3'" "C3'" SING N N 1  
CNK "O4'" "C4'" SING N N 2  
CNK "C3'" "C4'" SING N N 3  
CNK "C3'" "C2'" SING N N 4  
CNK "C4'" "C5'" SING N N 5  
CNK "O2'" "C2'" SING N N 6  
CNK "C2'" "C1'" SING N N 7  
CNK "O6'" "C6'" SING N N 8  
CNK "C5'" "C6'" SING N N 9  
CNK "C5'" "O5'" SING N N 10 
CNK "C1'" "O5'" SING N N 11 
CNK "C1'" C1    SING N N 12 
CNK N2    C1    DOUB Y N 13 
CNK N2    N3    SING Y N 14 
CNK C1    N5    SING Y N 15 
CNK N3    C4    DOUB Y N 16 
CNK N5    C4    SING Y N 17 
CNK C4    C6    SING N N 18 
CNK C12   C13   DOUB Y N 19 
CNK C12   C7    SING Y N 20 
CNK C6    C7    DOUB Y N 21 
CNK C6    C11   SING Y N 22 
CNK C13   C14   SING Y N 23 
CNK C7    C8    SING Y N 24 
CNK C11   C10   DOUB Y N 25 
CNK C14   C15   DOUB Y N 26 
CNK C8    C15   SING Y N 27 
CNK C8    C9    DOUB Y N 28 
CNK C10   C9    SING Y N 29 
CNK "C5'" H1    SING N N 30 
CNK "C4'" H2    SING N N 31 
CNK "C3'" H3    SING N N 32 
CNK "C2'" H4    SING N N 33 
CNK "C1'" H5    SING N N 34 
CNK "O2'" H6    SING N N 35 
CNK "O3'" H7    SING N N 36 
CNK "O4'" H8    SING N N 37 
CNK "C6'" H9    SING N N 38 
CNK "C6'" H10   SING N N 39 
CNK "O6'" H11   SING N N 40 
CNK N5    H12   SING N N 41 
CNK C11   H13   SING N N 42 
CNK C10   H14   SING N N 43 
CNK C9    H15   SING N N 44 
CNK C15   H16   SING N N 45 
CNK C14   H17   SING N N 46 
CNK C13   H18   SING N N 47 
CNK C12   H19   SING N N 48 
# 
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 
CNK InChI            InChI                1.03  "InChI=1S/C18H19N3O5/c22-8-12-13(23)14(24)15(25)16(26-12)18-19-17(20-21-18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-16,22-25H,8H2,(H,19,20,21)/t12-,13-,14+,15-,16-/m1/s1" 
CNK InChIKey         InChI                1.03  UGWCMNZLMGJTJS-IBEHDNSVSA-N                                                                                                                                          
CNK SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3cccc4ccccc34"                                                                                                
CNK SMILES           CACTVS               3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3cccc4ccccc34"                                                                                                       
CNK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2c3[nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O"                                                                                            
CNK SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2c3[nH]c(nn3)C4C(C(C(C(O4)CO)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 
CNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-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 
CNK "Create component" 2017-11-28 EBI  
CNK "Initial release"  2018-02-28 RCSB 
# 
