data_CYL
# 
_chem_comp.id                                    CYL 
_chem_comp.name                                  VALIENAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ACI 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        175.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CYL 
_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        ? 
_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 
CYL C1   C1   C 0 1 N N S 43.266 7.938  8.372 -1.581 0.174  -0.629 C1   CYL 1  
CYL C2   C2   C 0 1 N N S 44.127 6.703  8.338 -0.407 0.616  -1.505 C2   CYL 2  
CYL C3   C3   C 0 1 N N S 44.248 6.202  6.939 0.830  -0.189 -1.104 C3   CYL 3  
CYL C4   C4   C 0 1 N N R 42.899 5.821  6.396 1.241  0.228  0.309  C4   CYL 4  
CYL C5   C5   C 0 1 N N N 41.935 6.823  6.573 0.052  0.198  1.223  C5   CYL 5  
CYL C6   C6   C 0 1 N N N 40.571 6.237  6.818 0.303  0.189  2.709  C6   CYL 6  
CYL N1   N1   N 0 1 N N N 43.941 9.779  7.164 -1.993 -1.182 -1.014 N1   CYL 7  
CYL O2   O2   O 0 1 N N N 45.408 7.055  8.825 -0.713 0.373  -2.879 O2   CYL 8  
CYL O3   O3   O 0 1 N N N 45.080 5.044  6.889 1.899  0.078  -2.014 O3   CYL 9  
CYL O4   O4   O 0 1 N Y N 42.976 5.381  5.019 2.237  -0.673 0.796  O4   CYL 10 
CYL C7   C7   C 0 1 N N N 42.108 7.853  7.539 -1.176 0.179  0.815  C7   CYL 11 
CYL O6   O6   O 0 1 N N N 40.352 5.870  8.183 -0.945 0.159  3.403  O6   CYL 12 
CYL H1   H1   H 0 1 N N N 43.212 8.016  9.482 -2.417 0.859  -0.772 H1   CYL 13 
CYL H2   H2   H 0 1 N N N 43.672 5.900  8.964 -0.218 1.678  -1.354 H2   CYL 14 
CYL H3   H3   H 0 1 N N N 44.693 7.022  6.329 0.595  -1.253 -1.117 H3   CYL 15 
CYL H4   H4   H 0 1 N N N 42.555 4.951  7.003 1.651  1.238  0.282  H4   CYL 16 
CYL H61  1H6  H 0 1 N N N 39.772 6.927  6.460 0.886  -0.692 2.974  H61  CYL 17 
CYL H62  2H6  H 0 1 N N N 40.383 5.372  6.139 0.853  1.087  2.990  H62  CYL 18 
CYL HN11 1HN1 H 0 0 N N N 43.357 10.615 7.187 -2.768 -1.430 -0.418 HN11 CYL 19 
CYL HN12 2HN1 H 0 0 N N N 44.087 9.503  6.192 -2.358 -1.118 -1.953 HN12 CYL 20 
CYL HO2  HO2  H 0 1 N N N 45.951 6.275  8.803 -1.498 0.899  -3.088 HO2  CYL 21 
CYL HO3  HO3  H 0 1 N N N 45.157 4.724  5.997 2.659  -0.438 -1.712 HO3  CYL 22 
CYL HO4  HO4  H 0 1 N N N 42.123 5.140  4.675 2.477  -0.372 1.683  HO4  CYL 23 
CYL H7   H7   H 0 1 N N N 41.315 8.613  7.646 -1.957 0.166  1.561  H7   CYL 24 
CYL HO6  HO6  H 0 1 N N N 39.490 5.500  8.337 -0.740 0.154  4.348  HO6  CYL 25 
# 
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 
CYL C1 C2   SING N N 1  
CYL C1 N1   SING N N 2  
CYL C1 C7   SING N N 3  
CYL C1 H1   SING N N 4  
CYL C2 C3   SING N N 5  
CYL C2 O2   SING N N 6  
CYL C2 H2   SING N N 7  
CYL C3 C4   SING N N 8  
CYL C3 O3   SING N N 9  
CYL C3 H3   SING N N 10 
CYL C4 C5   SING N N 11 
CYL C4 O4   SING N N 12 
CYL C4 H4   SING N N 13 
CYL C5 C6   SING N N 14 
CYL C5 C7   DOUB N N 15 
CYL C6 O6   SING N N 16 
CYL C6 H61  SING N N 17 
CYL C6 H62  SING N N 18 
CYL N1 HN11 SING N N 19 
CYL N1 HN12 SING N N 20 
CYL O2 HO2  SING N N 21 
CYL O3 HO3  SING N N 22 
CYL O4 HO4  SING N N 23 
CYL C7 H7   SING N N 24 
CYL O6 HO6  SING N N 25 
# 
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 
CYL SMILES           ACDLabs              10.04 OC1C(=CC(N)C(O)C1O)CO                                                                
CYL InChI            InChI                1.02b InChI=1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1 
CYL InChIKey         InChI                1.02b XPHOBMULWMGEBA-VZFHVOOUBJ                                                            
CYL SMILES_CANONICAL CACTVS               3.341 N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O                                               
CYL SMILES           CACTVS               3.341 N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O                                                    
CYL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO                                             
CYL SMILES           "OpenEye OEToolkits" 1.5.0 C1=C(C(C(C(C1N)O)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 
CYL "SYSTEMATIC NAME" ACDLabs              10.04 (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol 
CYL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol 
# 
