data_P3M
# 
_chem_comp.id                                    P3M 
_chem_comp.name                                  "1-3 SUGAR RING OF PENTAMANNOSYL 6-PHOSPHATE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H33 O19 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-07 
_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                        584.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P3M 
_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 
P3M P    P    P 0 1 N N N 21.636 -36.035 39.671 3.774  0.485  -0.883 P    P3M 1  
P3M O1P  O1P  O 0 1 N N N 21.239 -35.967 41.215 3.854  0.553  0.723  O1P  P3M 2  
P3M O2P  O2P  O 0 1 N N N 23.136 -36.570 39.485 4.707  -0.713 -1.416 O2P  P3M 3  
P3M O3P  O3P  O 0 1 N N N 20.614 -36.997 38.935 4.242  1.767  -1.455 O3P  P3M 4  
P3M C5A  C5A  C 0 1 N N R 21.190 -32.297 38.443 0.819  -0.079 -3.256 C5A  P3M 5  
P3M OA   OA   O 0 1 N N N 21.068 -32.917 37.148 0.003  1.046  -2.940 OA   P3M 6  
P3M C1A  C1A  C 0 1 N N R 21.186 -32.019 36.075 -1.345 0.704  -3.254 C1A  P3M 7  
P3M O1A  O1A  O 0 1 N N N 22.216 -31.272 35.540 -1.683 -0.528 -2.615 O1A  P3M 8  
P3M C2A  C2A  C 0 1 N N S 20.081 -30.953 36.226 -1.501 0.551  -4.769 C2A  P3M 9  
P3M O2A  O2A  O 0 1 N N N 18.813 -31.615 36.160 -1.135 1.772  -5.414 O2A  P3M 10 
P3M C3A  C3A  C 0 1 N N S 20.215 -30.214 37.563 -0.587 -0.577 -5.255 C3A  P3M 11 
P3M O3A  O3A  O 0 1 N N N 19.209 -29.226 37.708 -0.607 -0.635 -6.682 O3A  P3M 12 
P3M C4A  C4A  C 0 1 N N S 20.081 -31.255 38.657 0.839  -0.295 -4.771 C4A  P3M 13 
P3M O4A  O4A  O 0 1 N N N 20.223 -30.641 39.916 1.681  -1.407 -5.084 O4A  P3M 14 
P3M C6A  C6A  C 0 1 N N N 21.131 -33.387 39.443 2.245  0.170  -2.761 C6A  P3M 15 
P3M O6A  O6A  O 0 1 N N N 21.497 -34.604 39.056 2.250  0.220  -1.333 O6A  P3M 16 
P3M C5B  C5B  C 0 1 N N R 25.543 -32.169 33.926 -3.144 0.069  0.789  C5B  P3M 17 
P3M OB   OB   O 0 1 N N N 25.850 -33.339 34.735 -2.671 -1.146 1.365  OB   P3M 18 
P3M C1B  C1B  C 0 1 N N R 24.709 -34.186 35.106 -1.287 -1.267 1.043  C1B  P3M 19 
P3M O1B  O1B  O 0 1 N N N 24.126 -34.964 34.017 -0.604 -0.072 1.426  O1B  P3M 20 
P3M C2B  C2B  C 0 1 N N S 23.615 -33.325 35.778 -1.123 -1.486 -0.462 C2B  P3M 21 
P3M O2B  O2B  O 0 1 N N N 24.071 -32.922 37.055 -1.829 -2.665 -0.855 O2B  P3M 22 
P3M C3B  C3B  C 0 1 N N S 23.235 -32.087 34.894 -1.692 -0.276 -1.209 C3B  P3M 23 
P3M C4B  C4B  C 0 1 N N R 24.489 -31.269 34.658 -3.131 -0.041 -0.737 C4B  P3M 24 
P3M O4B  O4B  O 0 1 N N N 24.160 -30.135 33.869 -3.632 1.168  -1.308 O4B  P3M 25 
P3M C6B  C6B  C 0 1 N N N 26.871 -31.464 33.630 -4.573 0.336  1.266  C6B  P3M 26 
P3M O6B  O6B  O 0 1 N N N 27.297 -30.736 34.762 -4.569 0.563  2.676  O6B  P3M 27 
P3M C5C  C5C  C 0 1 N N R 24.649 -38.057 31.951 0.872  -0.479 4.853  C5C  P3M 28 
P3M OC   OC   O 0 1 N N N 24.933 -37.320 30.734 0.837  0.906  5.191  OC   P3M 29 
P3M C1C  C1C  C 0 1 N N S 25.860 -36.187 30.703 -0.466 1.393  4.878  C1C  P3M 30 
P3M O1C  O1C  O 0 1 N Y N 27.242 -36.417 30.849 -1.446 0.559  5.498  O1C  P3M 31 
P3M C2C  C2C  C 0 1 N N S 25.234 -35.184 31.840 -0.674 1.380  3.362  C2C  P3M 32 
P3M O2C  O2C  O 0 1 N N N 24.061 -34.560 31.276 0.321  2.190  2.735  O2C  P3M 33 
P3M C3C  C3C  C 0 1 N N S 24.804 -35.890 33.150 -0.559 -0.061 2.854  C3C  P3M 34 
P3M C4C  C4C  C 0 1 N N R 23.899 -37.050 32.879 0.774  -0.644 3.335  C4C  P3M 35 
P3M O4C  O4C  O 0 1 N N N 23.550 -37.623 34.176 0.837  -2.031 3.000  O4C  P3M 36 
P3M C6C  C6C  C 0 1 N N N 23.762 -39.268 31.643 2.184  -1.090 5.347  C6C  P3M 37 
P3M O6C  O6C  O 0 1 N N N 23.432 -39.943 32.840 2.276  -0.939 6.765  O6C  P3M 38 
P3M HOP1 1HOP H 0 0 N N N 20.350 -35.650 41.325 4.781  0.712  0.950  HOP1 P3M 39 
P3M HOP2 2HOP H 0 0 N N N 23.372 -36.610 38.565 4.368  -1.528 -1.021 HOP2 P3M 40 
P3M H5A  H5A  H 0 1 N N N 22.152 -31.741 38.538 0.416  -0.967 -2.769 H5A  P3M 41 
P3M H1A  H1A  H 0 1 N N N 21.265 -32.887 35.379 -2.011 1.490  -2.899 H1A  P3M 42 
P3M H2A  H2A  H 0 1 N N N 20.172 -30.199 35.409 -2.537 0.309  -5.005 H2A  P3M 43 
P3M HOA2 2HOA H 0 0 N N N 18.132 -30.958 36.253 -1.734 2.455  -5.080 HOA2 P3M 44 
P3M H3A  H3A  H 0 1 N N N 21.198 -29.690 37.616 -0.930 -1.528 -4.845 H3A  P3M 45 
P3M HOA3 3HOA H 0 0 N N N 19.292 -28.768 38.536 -1.522 -0.814 -6.942 HOA3 P3M 46 
P3M H4A  H4A  H 0 1 N N N 19.079 -31.743 38.620 1.220  0.600  -5.263 H4A  P3M 47 
P3M HOA4 4HOA H 0 0 N N N 19.537 -29.996 40.048 1.665  -1.507 -6.046 HOA4 P3M 48 
P3M H6A1 1H6A H 0 0 N N N 21.724 -33.093 40.340 2.894  -0.636 -3.099 H6A1 P3M 49 
P3M H6A2 2H6A H 0 0 N N N 20.104 -33.433 39.874 2.607  1.118  -3.159 H6A2 P3M 50 
P3M H5B  H5B  H 0 1 N N N 25.068 -32.438 32.953 -2.499 0.891  1.098  H5B  P3M 51 
P3M H1B  H1B  H 0 1 N N N 25.123 -34.940 35.814 -0.862 -2.115 1.581  H1B  P3M 52 
P3M H2B  H2B  H 0 1 N N N 22.687 -33.934 35.890 -0.066 -1.598 -0.700 H2B  P3M 53 
P3M HOB2 2HOB H 0 0 N N N 23.398 -32.392 37.468 -1.440 -3.401 -0.362 HOB2 P3M 54 
P3M H3B  H3B  H 0 1 N N N 22.813 -32.440 33.923 -1.087 0.604  -0.991 H3B  P3M 55 
P3M H4B  H4B  H 0 1 N N N 24.919 -30.917 35.624 -3.757 -0.878 -1.047 H4B  P3M 56 
P3M HOB4 4HOB H 0 0 N N N 23.521 -29.589 34.312 -4.535 1.279  -0.980 HOB4 P3M 57 
P3M H6B1 1H6B H 0 0 N N N 27.651 -32.176 33.274 -4.967 1.215  0.757  H6B1 P3M 58 
P3M H6B2 2H6B H 0 0 N N N 26.808 -30.822 32.720 -5.199 -0.526 1.038  H6B2 P3M 59 
P3M HOB6 6HOB H 0 0 N N N 28.120 -30.298 34.578 -5.486 0.727  2.936  HOB6 P3M 60 
P3M H5C  H5C  H 0 1 N N N 25.577 -38.446 32.429 0.033  -0.989 5.328  H5C  P3M 61 
P3M H1C  H1C  H 0 1 N N N 25.902 -35.774 29.667 -0.570 2.413  5.249  H1C  P3M 62 
P3M HOC1 1HOC H 0 0 N N N 27.843 -35.681 30.828 -1.284 0.598  6.451  HOC1 P3M 63 
P3M H2C  H2C  H 0 1 N N N 26.039 -34.462 32.110 -1.664 1.772  3.126  H2C  P3M 64 
P3M HOC2 2HOC H 0 0 N N N 23.698 -33.979 31.934 0.217  3.085  3.088  HOC2 P3M 65 
P3M H3C  H3C  H 0 1 N N N 25.731 -36.266 33.642 -1.383 -0.655 3.250  H3C  P3M 66 
P3M H4C  H4C  H 0 1 N N N 22.960 -36.759 32.352 1.597  -0.115 2.855  H4C  P3M 67 
P3M HOC4 4HOC H 0 0 N N N 23.093 -37.010 34.740 1.690  -2.357 3.319  HOC4 P3M 68 
P3M H6C1 1H6C H 0 0 N N N 22.855 -38.984 31.059 3.023  -0.581 4.873  H6C1 P3M 69 
P3M H6C2 2H6C H 0 0 N N N 24.230 -39.949 30.894 2.211  -2.149 5.092  H6C2 P3M 70 
P3M HOC6 6HOC H 0 0 N N N 22.882 -40.693 32.649 3.115  -1.336 7.035  HOC6 P3M 71 
# 
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 
P3M P   O1P  SING N N 1  
P3M P   O2P  SING N N 2  
P3M P   O3P  DOUB N N 3  
P3M P   O6A  SING N N 4  
P3M O1P HOP1 SING N N 5  
P3M O2P HOP2 SING N N 6  
P3M C5A OA   SING N N 7  
P3M C5A C4A  SING N N 8  
P3M C5A C6A  SING N N 9  
P3M C5A H5A  SING N N 10 
P3M OA  C1A  SING N N 11 
P3M C1A O1A  SING N N 12 
P3M C1A C2A  SING N N 13 
P3M C1A H1A  SING N N 14 
P3M O1A C3B  SING N N 15 
P3M C2A O2A  SING N N 16 
P3M C2A C3A  SING N N 17 
P3M C2A H2A  SING N N 18 
P3M O2A HOA2 SING N N 19 
P3M C3A O3A  SING N N 20 
P3M C3A C4A  SING N N 21 
P3M C3A H3A  SING N N 22 
P3M O3A HOA3 SING N N 23 
P3M C4A O4A  SING N N 24 
P3M C4A H4A  SING N N 25 
P3M O4A HOA4 SING N N 26 
P3M C6A O6A  SING N N 27 
P3M C6A H6A1 SING N N 28 
P3M C6A H6A2 SING N N 29 
P3M C5B OB   SING N N 30 
P3M C5B C4B  SING N N 31 
P3M C5B C6B  SING N N 32 
P3M C5B H5B  SING N N 33 
P3M OB  C1B  SING N N 34 
P3M C1B O1B  SING N N 35 
P3M C1B C2B  SING N N 36 
P3M C1B H1B  SING N N 37 
P3M O1B C3C  SING N N 38 
P3M C2B O2B  SING N N 39 
P3M C2B C3B  SING N N 40 
P3M C2B H2B  SING N N 41 
P3M O2B HOB2 SING N N 42 
P3M C3B C4B  SING N N 43 
P3M C3B H3B  SING N N 44 
P3M C4B O4B  SING N N 45 
P3M C4B H4B  SING N N 46 
P3M O4B HOB4 SING N N 47 
P3M C6B O6B  SING N N 48 
P3M C6B H6B1 SING N N 49 
P3M C6B H6B2 SING N N 50 
P3M O6B HOB6 SING N N 51 
P3M C5C OC   SING N N 52 
P3M C5C C4C  SING N N 53 
P3M C5C C6C  SING N N 54 
P3M C5C H5C  SING N N 55 
P3M OC  C1C  SING N N 56 
P3M C1C O1C  SING N N 57 
P3M C1C C2C  SING N N 58 
P3M C1C H1C  SING N N 59 
P3M O1C HOC1 SING N N 60 
P3M C2C O2C  SING N N 61 
P3M C2C C3C  SING N N 62 
P3M C2C H2C  SING N N 63 
P3M O2C HOC2 SING N N 64 
P3M C3C C4C  SING N N 65 
P3M C3C H3C  SING N N 66 
P3M C4C O4C  SING N N 67 
P3M C4C H4C  SING N N 68 
P3M O4C HOC4 SING N N 69 
P3M C6C O6C  SING N N 70 
P3M C6C H6C1 SING N N 71 
P3M C6C H6C2 SING N N 72 
P3M O6C HOC6 SING N N 73 
# 
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 
P3M SMILES           ACDLabs              10.04 O=P(O)(O)OCC3OC(OC2C(O)C(OC1C(O)C(OC(O)C1O)CO)OC(CO)C2O)C(O)C(O)C3O 
P3M InChI            InChI                1.02b 
InChI=1/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1/f/h29-30H 
P3M InChIKey         InChI                1.02b HDQMHAJOIVYOIP-WSKMVINJDD 
P3M SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O 
P3M SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]3O)[CH]2O)[CH]1O 
P3M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O)O)O)O 
P3M SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)COP(=O)(O)O)O)O)O)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 
P3M "SYSTEMATIC NAME" ACDLabs              10.04 6-O-phosphono-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranose 
P3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(2R,3S,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-oxan-4-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methyl dihydrogen phosphate" 
# 
