data_KDR
# 
_chem_comp.id                                    KDR 
_chem_comp.name                                  "prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-ulopyranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H18 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-14 
_chem_comp.pdbx_modified_date                    2008-12-26 
_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                        262.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KDR 
_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        2R1Y 
_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 
KDR C11  C11  C 0 1 N N N 34.538 -4.102 3.575 2.536  3.033  -1.870 C11  KDR 1  
KDR C10  C10  C 0 1 N N N 34.471 -2.880 4.265 2.866  1.855  -1.402 C10  KDR 2  
KDR C9   C9   C 0 1 N N N 33.556 -2.668 5.317 2.150  1.296  -0.199 C9   KDR 3  
KDR O2   O2   O 0 1 N N N 32.139 -3.057 5.219 1.819  -0.074 -0.437 O2   KDR 4  
KDR C2   C2   C 0 1 N N R 31.066 -2.046 5.359 1.134  -0.703 0.648  C2   KDR 5  
KDR C1   C1   C 0 1 N N N 30.186 -2.499 6.528 2.000  -0.663 1.880  C1   KDR 6  
KDR O1A  O1A  O 0 1 N N N 28.956 -2.514 6.438 3.092  -0.148 1.835  O1A  KDR 7  
KDR C3   C3   C 0 1 N N N 30.177 -1.970 4.090 0.831  -2.159 0.284  C3   KDR 8  
KDR O6   O6   O 0 1 N N N 31.528 -0.692 5.732 -0.091 -0.012 0.903  O6   KDR 9  
KDR C6   C6   C 0 1 N N R 32.129 0.124  4.686 -0.979 0.032  -0.215 C6   KDR 10 
KDR C7   C7   C 0 1 N N R 32.678 1.447  5.273 -2.237 0.816  0.163  C7   KDR 11 
KDR O7   O7   O 0 1 N N N 33.319 2.231  4.249 -3.126 0.860  -0.955 O7   KDR 12 
KDR C8   C8   C 0 1 N N N 33.679 1.186  6.407 -1.849 2.241  0.562  C8   KDR 13 
KDR O8   O8   O 0 1 N N N 32.980 0.615  7.522 -3.007 2.938  1.027  O8   KDR 14 
KDR C5   C5   C 0 1 N N R 31.111 0.261  3.540 -1.368 -1.394 -0.614 C5   KDR 15 
KDR O5   O5   O 0 1 N N N 29.871 0.839  3.965 -2.064 -2.019 0.467  O5   KDR 16 
KDR C4   C4   C 0 1 N N R 30.833 -1.128 2.982 -0.098 -2.191 -0.933 C4   KDR 17 
KDR O4   O4   O 0 1 N N N 29.998 -1.047 1.751 -0.445 -3.544 -1.235 O4   KDR 18 
KDR H11  H11  H 0 1 N N N 33.805 -4.779 3.988 3.049  3.435  -2.732 H11  KDR 19 
KDR H11A H11A H 0 0 N N N 35.213 -4.328 2.763 1.748  3.601  -1.398 H11A KDR 20 
KDR H10  H10  H 0 1 N N N 35.139 -2.080 3.982 3.651  1.286  -1.877 H10  KDR 21 
KDR H9   H9   H 0 1 N N N 33.956 -3.235 6.170 2.798  1.367  0.674  H9   KDR 22 
KDR H9A  H9A  H 0 1 N N N 33.497 -1.570 5.360 1.237  1.865  -0.022 H9A  KDR 23 
KDR H1   H1   H 0 1 N N N 30.652 -2.812 7.450 1.644  -1.094 2.805  H1   KDR 24 
KDR H3   H3   H 0 1 N N N 30.017 -2.990 3.710 1.760  -2.676 0.047  H3   KDR 25 
KDR H3A  H3A  H 0 1 N N N 29.225 -1.492 4.366 0.344  -2.651 1.127  H3A  KDR 26 
KDR H6   H6   H 0 1 N N N 33.020 -0.351 4.249 -0.484 0.522  -1.054 H6   KDR 27 
KDR H7   H7   H 0 1 N N N 31.820 2.002  5.679 -2.732 0.326  1.002  H7   KDR 28 
KDR HO7  HO7  H 0 1 N N N 33.460 3.115  4.568 -2.751 1.284  -1.739 HO7  KDR 29 
KDR H8   H8   H 0 1 N N N 34.456 0.489  6.061 -1.103 2.206  1.357  H8   KDR 30 
KDR H8A  H8A  H 0 1 N N N 34.154 2.131  6.710 -1.434 2.761  -0.302 H8A  KDR 31 
KDR HO8  HO8  H 0 1 N N N 33.584 0.489  8.244 -2.835 3.850  1.298  HO8  KDR 32 
KDR H5   H5   H 0 1 N N N 31.545 0.931  2.783 -2.011 -1.365 -1.493 H5   KDR 33 
KDR HO5  HO5  H 0 1 N N N 29.887 0.967  4.906 -2.341 -2.927 0.284  HO5  KDR 34 
KDR H4   H4   H 0 1 N N N 31.771 -1.617 2.679 0.407  -1.743 -1.789 H4   KDR 35 
KDR HO4  HO4  H 0 1 N N N 29.079 -1.030 1.992 0.313  -4.108 -1.440 HO4  KDR 36 
# 
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 
KDR C11 C10  DOUB N N 1  
KDR C10 C9   SING N N 2  
KDR C9  O2   SING N N 3  
KDR O2  C2   SING N N 4  
KDR C2  C1   SING N N 5  
KDR C2  C3   SING N N 6  
KDR C2  O6   SING N N 7  
KDR C1  O1A  DOUB N N 8  
KDR C3  C4   SING N N 9  
KDR O6  C6   SING N N 10 
KDR C6  C7   SING N N 11 
KDR C6  C5   SING N N 12 
KDR C7  O7   SING N N 13 
KDR C7  C8   SING N N 14 
KDR C8  O8   SING N N 15 
KDR C5  O5   SING N N 16 
KDR C5  C4   SING N N 17 
KDR C4  O4   SING N N 18 
KDR C11 H11  SING N N 19 
KDR C11 H11A SING N N 20 
KDR C10 H10  SING N N 21 
KDR C9  H9   SING N N 22 
KDR C9  H9A  SING N N 23 
KDR C1  H1   SING N N 24 
KDR C3  H3   SING N N 25 
KDR C3  H3A  SING N N 26 
KDR C6  H6   SING N N 27 
KDR C7  H7   SING N N 28 
KDR O7  HO7  SING N N 29 
KDR C8  H8   SING N N 30 
KDR C8  H8A  SING N N 31 
KDR O8  HO8  SING N N 32 
KDR C5  H5   SING N N 33 
KDR O5  HO5  SING N N 34 
KDR C4  H4   SING N N 35 
KDR O4  HO4  SING N N 36 
# 
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 
KDR SMILES           ACDLabs              10.04 O=CC1(OC\C=C)OC(C(O)CO)C(O)C(O)C1                                                                                   
KDR InChI            InChI                1.02b InChI=1/C11H18O7/c1-2-3-17-11(6-13)4-7(14)9(16)10(18-11)8(15)5-12/h2,6-10,12,14-16H,1,3-5H2/t7-,8-,9-,10-,11-/m1/s1 
KDR InChIKey         InChI                1.02b FRBOGERKQAMFNA-ISUQUUIWBO                                                                                           
KDR SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C=O                                                                
KDR SMILES           CACTVS               3.341 OC[CH](O)[CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C=O                                                                        
KDR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C=O                                                               
KDR SMILES           "OpenEye OEToolkits" 1.5.0 C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C=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 
KDR "SYSTEMATIC NAME" ACDLabs              10.04 "prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-ulopyranoside"                                
KDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxy-oxane-2-carbaldehyde 
# 
