data_GYP
# 
_chem_comp.id                                    GYP 
_chem_comp.name                                  METHYL-ALPHA-D-GLUCOPYRANOSIDE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H14 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ALPHA-METHYL-D-GLUCOPYRANOSIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-06 
_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                        194.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GYP 
_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        1HKD 
_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 
GYP C1   C1   C 0 1 N N S -15.590 48.045 -16.022 1.357  -0.509 -0.363 C1   GYP 1  
GYP C2   C2   C 0 1 N N R -14.345 48.282 -15.171 0.448  -0.643 -1.586 C2   GYP 2  
GYP C3   C3   C 0 1 N N S -13.260 47.253 -15.486 -0.780 0.250  -1.397 C3   GYP 3  
GYP C4   C4   C 0 1 N N S -13.826 45.842 -15.351 -1.437 -0.096 -0.057 C4   GYP 4  
GYP C5   C5   C 0 1 N N R -15.123 45.690 -16.144 -0.386 -0.003 1.051  C5   GYP 5  
GYP C6   C6   C 0 1 N N N -15.758 44.328 -15.913 -1.041 -0.316 2.398  C6   GYP 6  
GYP C7   C7   C 0 1 N N N -16.502 48.222 -18.228 2.592  0.916  0.942  C7   GYP 7  
GYP O1   O1   O 0 1 N N N -15.313 48.255 -17.418 1.746  0.856  -0.207 O1   GYP 8  
GYP O2   O2   O 0 1 N N N -13.824 49.602 -15.390 1.159  -0.238 -2.757 O2   GYP 9  
GYP O3   O3   O 0 1 N N N -12.153 47.434 -14.587 -1.710 0.025  -2.459 O3   GYP 10 
GYP O4   O4   O 0 1 N N N -12.863 44.916 -15.865 -2.497 0.823  0.210  O4   GYP 11 
GYP O5   O5   O 0 1 N N N -16.068 46.711 -15.800 0.660  -0.940 0.804  O5   GYP 12 
GYP O6   O6   O 0 1 N N N -16.269 44.257 -14.580 -0.063 -0.223 3.436  O6   GYP 13 
GYP H1   H1   H 0 1 N N N -16.365 48.767 -15.726 2.245  -1.126 -0.502 H1   GYP 14 
GYP H2   H2   H 0 1 N N N -14.641 48.178 -14.117 0.131  -1.681 -1.693 H2   GYP 15 
GYP H3   H3   H 0 1 N N N -12.911 47.394 -16.520 -0.474 1.297  -1.395 H3   GYP 16 
GYP H4   H4   H 0 1 N N N -14.040 45.646 -14.290 -1.836 -1.110 -0.097 H4   GYP 17 
GYP H5   H5   H 0 1 N N N -14.857 45.788 -17.207 0.026  1.004  1.075  H5   GYP 18 
GYP H6C1 1H6C H 0 0 N N N -16.580 44.181 -16.629 -1.841 0.398  2.588  H6C1 GYP 19 
GYP H6C2 2H6C H 0 0 N N N -15.001 43.543 -16.056 -1.453 -1.325 2.376  H6C2 GYP 20 
GYP H7C1 1H7C H 0 0 N N N -16.786 47.177 -18.421 2.916  1.945  1.101  H7C1 GYP 21 
GYP H7C2 2H7C H 0 0 N N N -17.320 48.732 -17.699 2.041  0.569  1.816  H7C2 GYP 22 
GYP H7C3 3H7C H 0 0 N N N -16.309 48.732 -19.183 3.464  0.281  0.786  H7C3 GYP 23 
GYP HA   HA   H 0 1 N N N -14.574 50.240 -15.496 1.923  -0.825 -2.838 HA   GYP 24 
GYP HB   HB   H 0 1 N N N -11.807 46.550 -14.306 -1.256 0.255  -3.282 HB   GYP 25 
GYP HC   HC   H 0 1 N N N -13.173 43.991 -15.699 -3.135 0.732  -0.510 HC   GYP 26 
GYP H6   H6   H 0 1 N N N -16.371 43.308 -14.315 -0.516 -0.427 4.266  H6   GYP 27 
# 
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 
GYP C1 C2   SING N N 1  
GYP C1 O1   SING N N 2  
GYP C1 O5   SING N N 3  
GYP C1 H1   SING N N 4  
GYP C2 C3   SING N N 5  
GYP C2 O2   SING N N 6  
GYP C2 H2   SING N N 7  
GYP C3 C4   SING N N 8  
GYP C3 O3   SING N N 9  
GYP C3 H3   SING N N 10 
GYP C4 C5   SING N N 11 
GYP C4 O4   SING N N 12 
GYP C4 H4   SING N N 13 
GYP C5 C6   SING N N 14 
GYP C5 O5   SING N N 15 
GYP C5 H5   SING N N 16 
GYP C6 O6   SING N N 17 
GYP C6 H6C1 SING N N 18 
GYP C6 H6C2 SING N N 19 
GYP C7 O1   SING N N 20 
GYP C7 H7C1 SING N N 21 
GYP C7 H7C2 SING N N 22 
GYP C7 H7C3 SING N N 23 
GYP O2 HA   SING N N 24 
GYP O3 HB   SING N N 25 
GYP O4 HC   SING N N 26 
GYP O6 H6   SING N N 27 
# 
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 
GYP SMILES           ACDLabs              10.04 OC1C(O)C(O)C(OC1OC)CO                                                                 
GYP InChI            InChI                1.02b InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 
GYP InChIKey         InChI                1.02b HOVAGTYPODGVJG-ZFYZTMLRBX                                                             
GYP SMILES_CANONICAL CACTVS               3.341 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O                                            
GYP SMILES           CACTVS               3.341 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                  
GYP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O                                        
GYP SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(C(C(O1)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 
GYP "SYSTEMATIC NAME" ACDLabs              10.04 "methyl alpha-D-glucopyranoside"                               
GYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol 
# 
