data_CTO
# 
_chem_comp.id                                    CTO 
_chem_comp.name                                  TRIACETYLCHITOTRIOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C24 H41 N3 O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CHITOTRIOSE 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        627.593 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CTO 
_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        1BB5 
_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 
CTO C11  C11  C 0 1 N N S 14.371 -10.068 33.472 0.462  0.035  -3.829 C11  CTO 1  
CTO C21  C21  C 0 1 N N R 14.058 -11.405 34.260 1.129  -0.639 -5.030 C21  CTO 2  
CTO N21  N21  N 0 1 N N N 14.331 -11.261 35.711 2.361  -1.302 -4.598 N21  CTO 3  
CTO C71  C71  C 0 1 N N N 13.576 -11.882 36.677 2.329  -2.587 -4.193 C71  CTO 4  
CTO O71  O71  O 0 1 N N N 12.553 -12.539 36.429 1.279  -3.194 -4.186 O71  CTO 5  
CTO C81  C81  C 0 1 N N N 14.064 -11.734 38.099 3.597  -3.269 -3.748 C81  CTO 6  
CTO C31  C31  C 0 1 N N R 14.913 -12.541 33.636 1.461  0.426  -6.081 C31  CTO 7  
CTO O31  O31  O 0 1 N N N 14.640 -13.793 34.299 1.948  -0.201 -7.268 O31  CTO 8  
CTO C41  C41  C 0 1 N N S 14.589 -12.674 32.143 0.185  1.212  -6.401 C41  CTO 9  
CTO O41  O41  O 0 1 N N N 15.377 -13.731 31.540 0.498  2.305  -7.266 O41  CTO 10 
CTO C51  C51  C 0 1 N N R 14.887 -11.341 31.428 -0.411 1.747  -5.097 C51  CTO 11 
CTO O51  O51  O 0 1 N N N 14.099 -10.256 32.057 -0.752 0.658  -4.240 O51  CTO 12 
CTO C61  C61  C 0 1 N N N 14.541 -11.368 29.942 -1.668 2.561  -5.410 C61  CTO 13 
CTO O61  O61  O 0 1 N N N 13.212 -11.809 29.707 -2.223 3.067  -4.194 O61  CTO 14 
CTO C12  C12  C 0 1 N N S 13.364 -5.213  35.038 -0.984 -0.342 1.074  C12  CTO 15 
CTO C22  C22  C 0 1 N N R 12.424 -5.739  33.926 -2.082 -0.093 0.038  C22  CTO 16 
CTO N22  N22  N 0 1 N N N 11.141 -5.015  33.922 -3.341 -0.677 0.508  N22  CTO 17 
CTO C72  C72  C 0 1 N N N 10.744 -4.173  32.925 -4.194 0.062  1.243  C72  CTO 18 
CTO O72  O72  O 0 1 N N N 11.392 -3.984  31.884 -3.920 1.211  1.515  O72  CTO 19 
CTO C82  C82  C 0 1 N N N 9.435  -3.456  33.157 -5.489 -0.538 1.726  C82  CTO 20 
CTO C32  C32  C 0 1 N N R 12.218 -7.258  34.090 -1.676 -0.749 -1.286 C32  CTO 21 
CTO O32  O32  O 0 1 N N N 11.374 -7.736  33.029 -2.617 -0.402 -2.305 O32  CTO 22 
CTO C42  C42  C 0 1 N N S 13.554 -7.991  34.085 -0.284 -0.240 -1.677 C42  CTO 23 
CTO O42  O42  O 0 1 N N N 13.290 -9.435  34.258 0.178  -0.946 -2.830 O42  CTO 24 
CTO C52  C52  C 0 1 N N R 14.422 -7.413  35.267 0.678  -0.475 -0.511 C52  CTO 25 
CTO O52  O52  O 0 1 N N N 14.598 -5.976  35.081 0.236  0.249  0.634  O52  CTO 26 
CTO C62  C62  C 0 1 N N N 15.829 -7.981  35.360 2.078  -0.000 -0.905 C62  CTO 27 
CTO O62  O62  O 0 1 N N N 16.591 -7.529  34.246 2.999  -0.312 0.141  O62  CTO 28 
CTO C13  C13  C 0 1 N N R 13.947 -0.192  37.088 0.369  -0.290 6.019  C13  CTO 29 
CTO O13  O13  O 0 1 N Y N 14.158 0.813   38.412 1.214  -0.696 7.098  O13  CTO 30 
CTO C23  C23  C 0 1 N N R 15.181 -1.105  36.926 1.156  0.615  5.069  C23  CTO 31 
CTO N23  N23  N 0 1 N N N 16.391 -0.296  36.724 1.647  1.785  5.802  N23  CTO 32 
CTO C73  C73  C 0 1 N N N 17.543 -0.434  37.417 2.854  1.749  6.399  C73  CTO 33 
CTO O73  O73  O 0 1 N N N 17.639 -1.026  38.495 3.535  0.747  6.330  O73  CTO 34 
CTO C83  C83  C 0 1 N N N 18.749 0.207   36.792 3.359  2.952  7.153  C83  CTO 35 
CTO C33  C33  C 0 1 N N R 14.950 -2.038  35.740 0.235  1.071  3.932  C33  CTO 36 
CTO O33  O33  O 0 1 N N N 16.078 -2.913  35.603 0.989  1.792  2.956  O33  CTO 37 
CTO C43  C43  C 0 1 N N S 13.674 -2.858  35.967 -0.393 -0.167 3.284  C43  CTO 38 
CTO O43  O43  O 0 1 N N N 13.439 -3.729  34.841 -1.369 0.237  2.323  O43  CTO 39 
CTO C53  C53  C 0 1 N N R 12.472 -1.894  36.119 -1.063 -1.014 4.369  C53  CTO 40 
CTO O53  O53  O 0 1 N N N 12.735 -0.983  37.239 -0.088 -1.444 5.317  O53  CTO 41 
CTO C63  C63  C 0 1 N N N 11.146 -2.602  36.397 -1.720 -2.236 3.725  C63  CTO 42 
CTO O63  O63  O 0 1 N N N 11.102 -3.142  37.697 -2.432 -2.974 4.720  O63  CTO 43 
CTO H11  H11  H 0 1 N N N 15.371 -9.578  33.422 1.134  0.788  -3.417 H11  CTO 44 
CTO H21  H21  H 0 1 N N N 12.973 -11.649 34.168 0.450  -1.375 -5.460 H21  CTO 45 
CTO HNL  HNL  H 0 1 N N N 15.096 -10.691 36.072 3.201  -0.816 -4.603 HNL  CTO 46 
CTO H811 1H81 H 0 0 N N N 13.451 -12.237 38.882 3.374  -4.297 -3.459 H811 CTO 47 
CTO H812 2H81 H 0 0 N N N 15.123 -12.073 38.171 4.316  -3.270 -4.567 H812 CTO 48 
CTO H813 3H81 H 0 0 N N N 14.181 -10.653 38.347 4.017  -2.735 -2.896 H813 CTO 49 
CTO H31  H31  H 0 1 N N N 15.991 -12.288 33.763 2.219  1.104  -5.688 H31  CTO 50 
CTO HOV  HOV  H 0 1 N N N 15.163 -14.488 33.917 2.131  0.504  -7.903 HOV  CTO 51 
CTO H41  H41  H 0 1 N N N 13.508 -12.927 32.036 -0.535 0.556  -6.889 H41  CTO 52 
CTO HO4  HO4  H 0 1 N N N 15.176 -13.813 30.615 -0.329 2.775  -7.435 HO4  CTO 53 
CTO H51  H51  H 0 1 N N N 15.984 -11.168 31.526 0.318  2.384  -4.599 H51  CTO 54 
CTO H611 1H61 H 0 0 N N N 14.726 -10.376 29.467 -1.408 3.393  -6.065 H611 CTO 55 
CTO H612 2H61 H 0 0 N N N 15.275 -11.979 29.368 -2.400 1.923  -5.906 H612 CTO 56 
CTO HO6  HO6  H 0 1 N N N 12.996 -11.825 28.781 -3.011 3.572  -4.436 HO6  CTO 57 
CTO H12  H12  H 0 1 N N N 12.992 -5.371  36.077 -0.842 -1.415 1.201  H12  CTO 58 
CTO H22  H22  H 0 1 N N N 12.902 -5.553  32.936 -2.211 0.978  -0.109 H22  CTO 59 
CTO HNM  HNM  H 0 1 N N N 10.464 -5.105  34.680 -3.560 -1.597 0.290  HNM  CTO 60 
CTO H821 1H82 H 0 0 N N N 9.110  -2.767  32.342 -6.043 0.204  2.300  H821 CTO 61 
CTO H822 2H82 H 0 0 N N N 8.629  -4.195  33.374 -6.085 -0.854 0.870  H822 CTO 62 
CTO H823 3H82 H 0 0 N N N 9.468  -2.907  34.127 -5.276 -1.400 2.359  H823 CTO 63 
CTO H32  H32  H 0 1 N N N 11.728 -7.456  35.071 -1.649 -1.832 -1.167 H32  CTO 64 
CTO HOW  HOW  H 0 1 N N N 11.247 -8.672  33.130 -3.476 -0.741 -2.018 HOW  CTO 65 
CTO H42  H42  H 0 1 N N N 14.108 -7.848  33.128 -0.334 0.826  -1.898 H42  CTO 66 
CTO H52  H52  H 0 1 N N N 13.861 -7.689  36.190 0.709  -1.540 -0.277 H52  CTO 67 
CTO H621 1H62 H 0 0 N N N 16.318 -7.741  36.332 2.387  -0.501 -1.822 H621 CTO 68 
CTO H622 2H62 H 0 0 N N N 15.831 -9.092  35.451 2.063  1.077  -1.067 H622 CTO 69 
CTO HO2  HO2  H 0 1 N N N 17.470 -7.884  34.304 3.867  0.003  -0.146 HO2  CTO 70 
CTO H13  H13  H 0 1 N N N 13.839 0.431   36.169 -0.486 0.256  6.415  H13  CTO 71 
CTO HOD  HOD  H 0 1 N N N 13.398 1.374   38.511 0.681  -1.263 7.672  HOD  CTO 72 
CTO H23  H23  H 0 1 N N N 15.326 -1.711  37.850 2.001  0.064  4.656  H23  CTO 73 
CTO HNN  HNN  H 0 1 N N N 16.436 0.444   36.024 1.102  2.586  5.857  HNN  CTO 74 
CTO H831 1H83 H 0 0 N N N 19.699 0.093   37.363 4.345  2.737  7.564  H831 CTO 75 
CTO H832 2H83 H 0 0 N N N 18.882 -0.164  35.749 3.426  3.804  6.475  H832 CTO 76 
CTO H833 3H83 H 0 0 N N N 18.549 1.285   36.592 2.670  3.188  7.965  H833 CTO 77 
CTO H33  H33  H 0 1 N N N 14.831 -1.438  34.807 -0.549 1.711  4.335  H33  CTO 78 
CTO HOX  HOX  H 0 1 N N N 15.934 -3.493  34.864 1.365  2.561  3.406  HOX  CTO 79 
CTO H43  H43  H 0 1 N N N 13.793 -3.473  36.889 0.382  -0.753 2.792  H43  CTO 80 
CTO H53  H53  H 0 1 N N N 12.370 -1.359  35.145 -1.823 -0.418 4.875  H53  CTO 81 
CTO H631 1H63 H 0 0 N N N 10.278 -1.927  36.208 -2.413 -1.910 2.950  H631 CTO 82 
CTO H632 2H63 H 0 0 N N N 10.932 -3.380  35.627 -0.952 -2.870 3.282  H632 CTO 83 
CTO HO3  HO3  H 0 1 N N N 10.277 -3.582  37.869 -2.830 -3.734 4.274  HO3  CTO 84 
# 
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 
CTO C11 C21  SING N N 1  
CTO C11 O51  SING N N 2  
CTO C11 O42  SING N N 3  
CTO C11 H11  SING N N 4  
CTO C21 N21  SING N N 5  
CTO C21 C31  SING N N 6  
CTO C21 H21  SING N N 7  
CTO N21 C71  SING N N 8  
CTO N21 HNL  SING N N 9  
CTO C71 O71  DOUB N N 10 
CTO C71 C81  SING N N 11 
CTO C81 H811 SING N N 12 
CTO C81 H812 SING N N 13 
CTO C81 H813 SING N N 14 
CTO C31 O31  SING N N 15 
CTO C31 C41  SING N N 16 
CTO C31 H31  SING N N 17 
CTO O31 HOV  SING N N 18 
CTO C41 O41  SING N N 19 
CTO C41 C51  SING N N 20 
CTO C41 H41  SING N N 21 
CTO O41 HO4  SING N N 22 
CTO C51 O51  SING N N 23 
CTO C51 C61  SING N N 24 
CTO C51 H51  SING N N 25 
CTO C61 O61  SING N N 26 
CTO C61 H611 SING N N 27 
CTO C61 H612 SING N N 28 
CTO O61 HO6  SING N N 29 
CTO C12 C22  SING N N 30 
CTO C12 O52  SING N N 31 
CTO C12 O43  SING N N 32 
CTO C12 H12  SING N N 33 
CTO C22 N22  SING N N 34 
CTO C22 C32  SING N N 35 
CTO C22 H22  SING N N 36 
CTO N22 C72  SING N N 37 
CTO N22 HNM  SING N N 38 
CTO C72 O72  DOUB N N 39 
CTO C72 C82  SING N N 40 
CTO C82 H821 SING N N 41 
CTO C82 H822 SING N N 42 
CTO C82 H823 SING N N 43 
CTO C32 O32  SING N N 44 
CTO C32 C42  SING N N 45 
CTO C32 H32  SING N N 46 
CTO O32 HOW  SING N N 47 
CTO C42 O42  SING N N 48 
CTO C42 C52  SING N N 49 
CTO C42 H42  SING N N 50 
CTO C52 O52  SING N N 51 
CTO C52 C62  SING N N 52 
CTO C52 H52  SING N N 53 
CTO C62 O62  SING N N 54 
CTO C62 H621 SING N N 55 
CTO C62 H622 SING N N 56 
CTO O62 HO2  SING N N 57 
CTO C13 O13  SING N N 58 
CTO C13 C23  SING N N 59 
CTO C13 O53  SING N N 60 
CTO C13 H13  SING N N 61 
CTO O13 HOD  SING N N 62 
CTO C23 N23  SING N N 63 
CTO C23 C33  SING N N 64 
CTO C23 H23  SING N N 65 
CTO N23 C73  SING N N 66 
CTO N23 HNN  SING N N 67 
CTO C73 O73  DOUB N N 68 
CTO C73 C83  SING N N 69 
CTO C83 H831 SING N N 70 
CTO C83 H832 SING N N 71 
CTO C83 H833 SING N N 72 
CTO C33 O33  SING N N 73 
CTO C33 C43  SING N N 74 
CTO C33 H33  SING N N 75 
CTO O33 HOX  SING N N 76 
CTO C43 O43  SING N N 77 
CTO C43 C53  SING N N 78 
CTO C43 H43  SING N N 79 
CTO C53 O53  SING N N 80 
CTO C53 C63  SING N N 81 
CTO C53 H53  SING N N 82 
CTO C63 O63  SING N N 83 
CTO C63 H631 SING N N 84 
CTO C63 H632 SING N N 85 
CTO O63 HO3  SING N N 86 
# 
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 
CTO SMILES           ACDLabs              10.04 O=C(NC3C(O)C(O)C(OC3OC2C(OC(OC1C(OC(O)C(NC(=O)C)C1O)CO)C(NC(=O)C)C2O)CO)CO)C 
CTO InChI            InChI                1.02b 
;InChI=1/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1/f/h25-27H
;
CTO InChIKey         InChI                1.02b WZZVUHWLNMNWLW-IRGKDUGGDK 
CTO SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O 
CTO SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)[CH](O)[CH]2NC(C)=O)[CH]1O 
CTO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O 
CTO SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=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 
CTO "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose 
CTO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
