data_AC1
# 
_chem_comp.id                                    AC1 
_chem_comp.name                                  6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2-ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C13 H23 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-[4-HYDROXYMETHYL-CYCLOHEXAN-6-YL-1,2,3-TRIOL]-4,6-DIDEOXY-4-AMINOGLUCOPYRANOSIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        321.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AC1 
_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        1B2Y 
_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 
AC1 C1   C1   C 0 1 N N S 14.999 5.810  48.300 0.592  -0.193 -4.208 C1   AC1 1  
AC1 O2   O2   O 0 1 N N N 14.031 6.183  50.453 -1.742 -0.760 -4.480 O2   AC1 2  
AC1 C2   C2   C 0 1 N N R 15.257 6.245  49.752 -0.645 -0.823 -3.566 C2   AC1 3  
AC1 C4   C4   C 0 1 N N R 21.279 8.458  48.457 -0.500 -0.086 3.826  C4   AC1 4  
AC1 C3A  C3A  C 0 1 N N S 15.810 7.676  49.825 -0.994 -0.050 -2.289 C3A  AC1 5  
AC1 O3A  O3A  O 0 1 N N N 16.212 7.974  51.151 -2.056 -0.715 -1.601 O3A  AC1 6  
AC1 C4A  C4A  C 0 1 N N S 17.003 7.802  48.905 0.249  0.002  -1.394 C4A  AC1 7  
AC1 N4A  N4A  N 0 1 N N N 17.674 9.087  48.967 -0.015 0.865  -0.235 N4A  AC1 8  
AC1 C5A  C5A  C 0 1 N N R 16.548 7.468  47.485 1.419  0.571  -2.200 C5A  AC1 9  
AC1 O5   O5   O 0 1 N N N 16.112 6.097  47.450 1.698  -0.278 -3.311 O5   AC1 10 
AC1 C6A  C6A  C 0 1 N N N 17.669 7.684  46.468 2.656  0.661  -1.305 C6A  AC1 11 
AC1 C1B  C1B  C 0 1 N N S 18.755 9.158  49.940 -0.464 -0.014 0.851  C1B  AC1 12 
AC1 C2B  C2B  C 0 1 N N S 19.812 10.171 49.500 -1.502 0.721  1.702  C2B  AC1 13 
AC1 O2B  O2B  O 0 1 N N N 19.213 11.438 49.313 -1.009 2.012  2.065  O2B  AC1 14 
AC1 C3B  C3B  C 0 1 N N S 20.496 9.742  48.214 -1.766 -0.104 2.967  C3B  AC1 15 
AC1 O3B  O3B  O 0 1 N N N 21.380 10.772 47.811 -2.086 -1.450 2.611  O3B  AC1 16 
AC1 O4   O4   O 0 1 N N N 21.243 7.894  47.043 -0.325 1.218  4.380  O4   AC1 17 
AC1 C5B  C5B  C 0 1 N N N 20.809 7.640  49.581 0.696  -0.436 2.991  C5B  AC1 18 
AC1 C7B  C7B  C 0 1 N N N 19.547 7.947  50.357 0.713  -0.400 1.697  C7B  AC1 19 
AC1 C6B  C6B  C 0 1 N N N 21.676 6.505  50.062 1.956  -0.855 3.702  C6B  AC1 20 
AC1 O6B  O6B  O 0 1 N N N 22.276 7.077  51.223 2.973  -1.144 2.741  O6B  AC1 21 
AC1 O1   O1   O 0 1 N Y N 13.824 6.402  47.842 0.326  1.179  -4.504 O1   AC1 22 
AC1 H1   H1   H 0 1 N N N 14.873 4.702  48.274 0.832  -0.722 -5.130 H1   AC1 23 
AC1 HO2  HO2  H 0 1 N N N 14.190 6.451  51.350 -1.477 -1.252 -5.269 HO2  AC1 24 
AC1 HC2  HC2  H 0 1 N N N 16.016 5.564  50.203 -0.437 -1.863 -3.318 HC2  AC1 25 
AC1 HC4  HC4  H 0 1 N N N 22.318 8.560  48.847 -0.601 -0.811 4.634  HC4  AC1 26 
AC1 HCA3 3HCA H 0 0 N N N 15.012 8.389  49.512 -1.303 0.962  -2.548 HCA3 AC1 27 
AC1 HOA3 3HOA H 0 0 N N N 16.554 8.859  51.196 -2.810 -0.736 -2.206 HOA3 AC1 28 
AC1 HCA4 4HCA H 0 0 N N N 17.777 7.077  49.249 0.494  -1.002 -1.052 HCA4 AC1 29 
AC1 HN4  HN4  H 0 1 N N N 16.998 9.832  49.132 0.873  1.248  0.049  HN4  AC1 30 
AC1 HCA5 5HCA H 0 0 N N N 15.710 8.150  47.209 1.160  1.566  -2.561 HCA5 AC1 31 
AC1 H6A1 1H6A H 0 0 N N N 17.337 7.440  45.431 3.520  0.945  -1.906 H6A1 AC1 32 
AC1 H6A2 2H6A H 0 0 N N N 18.081 8.718  46.530 2.491  1.409  -0.530 H6A2 AC1 33 
AC1 H6A3 3H6A H 0 0 N N N 18.586 7.114  46.746 2.840  -0.307 -0.841 H6A3 AC1 34 
AC1 HCB1 1HCB H 0 0 N N N 18.132 9.407  50.830 -0.915 -0.911 0.427  HCB1 AC1 35 
AC1 HCB2 2HCB H 0 0 N N N 20.583 10.228 50.302 -2.427 0.828  1.135  HCB2 AC1 36 
AC1 HO2B HO2B H 0 0 N N N 19.869 12.067 49.039 -1.690 2.428  2.610  HO2B AC1 37 
AC1 HCB3 3HCB H 0 0 N N N 19.737 9.557  47.417 -2.594 0.333  3.525  HCB3 AC1 38 
AC1 HOB3 3HOB H 0 0 N N N 20.891 11.572 47.659 -2.227 -1.932 3.437  HOB3 AC1 39 
AC1 HO4  HO4  H 0 1 N N N 21.731 7.093  47.194 0.474  1.187  4.922  HO4  AC1 40 
AC1 HC7  HC7  H 0 1 N N N 19.216 7.311  51.195 1.631  -0.665 1.195  HC7  AC1 41 
AC1 HC61 1HC6 H 0 0 N N N 21.145 5.538  50.228 2.291  -0.048 4.354  HC61 AC1 42 
AC1 HC62 2HC6 H 0 0 N N N 22.390 6.099  49.308 1.757  -1.745 4.300  HC62 AC1 43 
AC1 HO6B HO6B H 0 0 N N N 22.822 6.361  51.526 3.760  -1.408 3.236  HO6B AC1 44 
AC1 HO1  HO1  H 0 1 N N N 13.664 6.133  46.944 1.127  1.538  -4.910 HO1  AC1 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 
AC1 C1  C2   SING N N 1  
AC1 C1  O5   SING N N 2  
AC1 C1  O1   SING N N 3  
AC1 C1  H1   SING N N 4  
AC1 O2  C2   SING N N 5  
AC1 O2  HO2  SING N N 6  
AC1 C2  C3A  SING N N 7  
AC1 C2  HC2  SING N N 8  
AC1 C4  C3B  SING N N 9  
AC1 C4  O4   SING N N 10 
AC1 C4  C5B  SING N N 11 
AC1 C4  HC4  SING N N 12 
AC1 C3A O3A  SING N N 13 
AC1 C3A C4A  SING N N 14 
AC1 C3A HCA3 SING N N 15 
AC1 O3A HOA3 SING N N 16 
AC1 C4A N4A  SING N N 17 
AC1 C4A C5A  SING N N 18 
AC1 C4A HCA4 SING N N 19 
AC1 N4A C1B  SING N N 20 
AC1 N4A HN4  SING N N 21 
AC1 C5A O5   SING N N 22 
AC1 C5A C6A  SING N N 23 
AC1 C5A HCA5 SING N N 24 
AC1 C6A H6A1 SING N N 25 
AC1 C6A H6A2 SING N N 26 
AC1 C6A H6A3 SING N N 27 
AC1 C1B C2B  SING N N 28 
AC1 C1B C7B  SING N N 29 
AC1 C1B HCB1 SING N N 30 
AC1 C2B O2B  SING N N 31 
AC1 C2B C3B  SING N N 32 
AC1 C2B HCB2 SING N N 33 
AC1 O2B HO2B SING N N 34 
AC1 C3B O3B  SING N N 35 
AC1 C3B HCB3 SING N N 36 
AC1 O3B HOB3 SING N N 37 
AC1 O4  HO4  SING N N 38 
AC1 C5B C7B  DOUB N N 39 
AC1 C5B C6B  SING N N 40 
AC1 C7B HC7  SING N N 41 
AC1 C6B O6B  SING N N 42 
AC1 C6B HC61 SING N N 43 
AC1 C6B HC62 SING N N 44 
AC1 O6B HO6B SING N N 45 
AC1 O1  HO1  SING N N 46 
# 
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 
AC1 SMILES           ACDLabs              10.04 OC2C(NC1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C                                                                                                  
AC1 InChI            InChI                1.02b InChI=1/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1 
AC1 InChIKey         InChI                1.02b RBZIIHWPZWOIDU-ZCGMLSCUBD                                                                                                                
AC1 SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O                                                           
AC1 SMILES           CACTVS               3.341 C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O                                                                       
AC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO                                                         
AC1 SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO                                                                                                
# 
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 
AC1 "SYSTEMATIC NAME" ACDLabs              10.04 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose          
AC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5S,6R)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxane-2,3,4-triol 
# 
