data_CHO
# 
_chem_comp.id                                    CHO 
_chem_comp.name                                  "GLYCOCHENODEOXYCHOLIC ACID" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C26 H43 N O5" 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        449.623 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CHO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1FMC 
_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 
CHO C1   C1   C 0 1 N N N 45.572 29.682 1.925  -0.191 -6.745 1.556  C1   CHO 1  
CHO C2   C2   C 0 1 N N N 44.611 29.347 0.787  0.299  -6.476 2.974  C2   CHO 2  
CHO C3   C3   C 0 1 N N R 43.218 28.976 1.313  -0.822 -5.920 3.842  C3   CHO 3  
CHO O3   O3   O 0 1 N N N 42.294 28.634 0.260  -0.289 -5.600 5.122  O3   CHO 4  
CHO C4   C4   C 0 1 N N N 43.311 27.833 2.321  -1.444 -4.673 3.218  C4   CHO 5  
CHO C5   C5   C 0 1 N N S 44.321 28.093 3.461  -1.924 -4.917 1.773  C5   CHO 6  
CHO C6   C6   C 0 1 N N N 44.397 26.864 4.348  -2.537 -3.637 1.193  C6   CHO 7  
CHO C7   C7   C 0 1 N N N 45.158 25.735 3.705  -1.507 -2.556 0.864  C7   CHO 8  
CHO O7   O7   O 0 1 N N N 44.644 24.652 3.366  -2.195 -1.496 0.200  O7   CHO 9  
CHO C8   C8   C 0 1 N N S 46.589 26.126 3.406  -0.372 -3.082 -0.037 C8   CHO 10 
CHO C9   C9   C 0 1 N N S 46.550 27.289 2.381  0.268  -4.382 0.561  C9   CHO 11 
CHO C10  C10  C 0 1 N N S 45.759 28.547 2.963  -0.803 -5.499 0.851  C10  CHO 12 
CHO C11  C11  C 0 1 N N N 47.942 27.608 1.869  1.477  -4.873 -0.280 C11  CHO 13 
CHO C12  C12  C 0 1 N N N 48.753 26.384 1.389  2.513  -3.773 -0.561 C12  CHO 14 
CHO C13  C13  C 0 1 N N R 48.865 25.301 2.452  1.865  -2.532 -1.188 C13  CHO 15 
CHO C14  C14  C 0 1 N N S 47.423 24.951 2.851  0.749  -2.042 -0.236 C14  CHO 16 
CHO C15  C15  C 0 1 N N N 47.597 23.711 3.694  0.417  -0.651 -0.775 C15  CHO 17 
CHO C16  C16  C 0 1 N N N 48.572 22.904 2.839  1.764  -0.104 -1.282 C16  CHO 18 
CHO C17  C17  C 0 1 N N R 49.334 23.897 1.940  2.768  -1.274 -1.190 C17  CHO 19 
CHO C18  C18  C 0 1 N N N 49.744 25.757 3.662  1.372  -2.867 -2.618 C18  CHO 20 
CHO C19  C19  C 0 1 N N N 46.581 29.192 4.080  -1.435 -6.016 -0.467 C19  CHO 21 
CHO C20  C20  C 0 1 N N R 50.840 23.546 1.832  3.849  -1.211 -2.260 C20  CHO 22 
CHO C21  C21  C 0 1 N N N 51.632 24.521 0.931  4.768  -2.433 -2.148 C21  CHO 23 
CHO C22  C22  C 0 1 N N N 50.971 22.132 1.331  4.695  0.075  -2.178 C22  CHO 24 
CHO C23  C23  C 0 1 N N N 52.376 21.602 1.345  5.743  0.183  -3.286 C23  CHO 25 
CHO C24  C24  C 0 1 N N N 52.496 20.218 0.661  6.517  1.489  -3.226 C24  CHO 26 
CHO O24  O24  O 0 1 N N N 51.642 19.366 0.886  6.318  2.351  -2.374 O24  CHO 27 
CHO N25  N25  N 0 1 N N N 53.453 20.014 -0.096 7.462  1.568  -4.239 N25  CHO 28 
CHO C26  C26  C 0 1 N N N ?      ?      ?      8.342  2.701  -4.412 C26  CHO 29 
CHO C27  C27  C 0 1 N N N ?      ?      ?      9.592  2.460  -3.623 C27  CHO 30 
CHO OT1  OT1  O 0 1 N N N ?      ?      ?      9.851  1.470  -2.956 OT1  CHO 31 
CHO OT2  OT2  O 0 1 N N N ?      ?      ?      10.431 3.522  -3.749 OT2  CHO 32 
CHO H11  1H1  H 0 1 N N N 46.555 29.899 1.483  0.622  -7.176 0.962  H11  CHO 33 
CHO H12  2H1  H 0 1 N N N 45.136 30.535 2.465  -0.958 -7.532 1.608  H12  CHO 34 
CHO H21  1H2  H 0 1 N N N 44.519 30.226 0.132  0.675  -7.405 3.418  H21  CHO 35 
CHO H22  2H2  H 0 1 N N N 45.014 28.483 0.239  1.155  -5.791 2.969  H22  CHO 36 
CHO H3   H3   H 0 1 N N N 42.822 29.874 1.811  -1.594 -6.684 3.988  H3   CHO 37 
CHO HO3  HO3  H 0 1 N N N 41.418 28.559 0.619  0.217  -4.779 5.015  HO3  CHO 38 
CHO H41  1H4  H 0 1 N N N 42.317 27.692 2.771  -0.723 -3.849 3.270  H41  CHO 39 
CHO H42  2H4  H 0 1 N N N 43.661 26.945 1.774  -2.288 -4.350 3.841  H42  CHO 40 
CHO H5   H5   H 0 1 N N N 43.947 28.951 4.039  -2.732 -5.661 1.832  H5   CHO 41 
CHO H61  1H6  H 0 1 N N N 44.907 27.140 5.283  -3.098 -3.883 0.282  H61  CHO 42 
CHO H62  2H6  H 0 1 N N N 43.369 26.516 4.529  -3.288 -3.226 1.881  H62  CHO 43 
CHO H7   H7   H 0 1 N N N 44.952 24.702 4.022  -1.093 -2.138 1.788  H7   CHO 44 
CHO HO7  HO7  H 0 1 N N N 44.513 24.644 2.425  -1.808 -1.431 -0.686 HO7  CHO 45 
CHO H8   H8   H 0 1 N N N 47.079 26.432 4.342  -0.800 -3.312 -1.022 H8   CHO 46 
CHO H9   H9   H 0 1 N N N 45.976 26.970 1.498  0.699  -4.086 1.527  H9   CHO 47 
CHO H111 1H11 H 0 0 N N N 47.836 28.295 1.016  1.121  -5.284 -1.232 H111 CHO 48 
CHO H112 2H11 H 0 0 N N N 48.496 28.037 2.717  1.997  -5.685 0.240  H112 CHO 49 
CHO H121 1H12 H 0 0 N N N 48.249 25.957 0.509  3.005  -3.507 0.383  H121 CHO 50 
CHO H122 2H12 H 0 0 N N N 49.771 26.729 1.154  3.297  -4.167 -1.219 H122 CHO 51 
CHO H14  H14  H 0 1 N N N 46.760 24.735 2.001  1.193  -1.876 0.760  H14  CHO 52 
CHO H151 1H15 H 0 0 N N N 48.004 23.937 4.691  -0.005 0.001  -0.004 H151 CHO 53 
CHO H152 2H15 H 0 0 N N N 46.657 23.186 3.918  -0.297 -0.706 -1.604 H152 CHO 54 
CHO H161 1H16 H 0 0 N N N 49.278 22.358 3.483  1.654  0.256  -2.312 H161 CHO 55 
CHO H162 2H16 H 0 0 N N N 48.030 22.167 2.228  2.102  0.741  -0.672 H162 CHO 56 
CHO H17  H17  H 0 1 N N N 49.107 23.864 0.864  3.278  -1.198 -0.220 H17  CHO 57 
CHO H181 1H18 H 0 0 N N N 50.789 25.864 3.337  0.328  -3.194 -2.597 H181 CHO 58 
CHO H182 2H18 H 0 0 N N N 49.377 26.723 4.038  1.446  -1.989 -3.266 H182 CHO 59 
CHO H183 3H18 H 0 0 N N N 49.685 25.005 4.462  1.975  -3.669 -3.054 H183 CHO 60 
CHO H191 1H19 H 0 0 N N N 47.613 29.347 3.734  -2.435 -6.419 -0.281 H191 CHO 61 
CHO H192 2H19 H 0 0 N N N 46.136 30.161 4.350  -1.520 -5.206 -1.196 H192 CHO 62 
CHO H193 3H19 H 0 0 N N N 46.585 28.532 4.960  -0.820 -6.810 -0.902 H193 CHO 63 
CHO H20  H20  H 0 1 N N N 51.281 23.643 2.835  3.367  -1.249 -3.247 H20  CHO 64 
CHO H211 1H21 H 0 0 N N N 51.820 25.456 1.479  5.802  -2.123 -1.962 H211 CHO 65 
CHO H212 2H21 H 0 0 N N N 52.591 24.062 0.649  4.458  -3.087 -1.326 H212 CHO 66 
CHO H213 3H21 H 0 0 N N N 51.048 24.738 0.024  4.757  -3.020 -3.072 H213 CHO 67 
CHO H221 1H22 H 0 0 N N N 50.359 21.486 1.977  5.191  0.132  -1.200 H221 CHO 68 
CHO H222 2H22 H 0 0 N N N 50.641 22.134 0.282  4.029  0.947  -2.234 H222 CHO 69 
CHO H231 1H23 H 0 0 N N N 53.022 22.313 0.808  5.257  0.118  -4.267 H231 CHO 70 
CHO H232 2H23 H 0 0 N N N 52.680 21.484 2.396  6.468  -0.635 -3.210 H232 CHO 71 
CHO HN   HN   H 0 1 N N N 54.389 20.116 -0.432 7.565  0.789  -4.883 HN   CHO 72 
CHO H261 1H26 H 0 0 N N N ?      ?      ?      7.841  3.599  -4.042 H261 CHO 73 
CHO H262 2H26 H 0 0 N N N ?      ?      ?      8.586  2.806  -5.472 H262 CHO 74 
CHO HOT  HOT  H 0 1 N N N ?      ?      ?      11.261 3.394  -3.243 HOT  CHO 75 
# 
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 
CHO C1  C2   SING N N 1  
CHO C1  C10  SING N N 2  
CHO C1  H11  SING N N 3  
CHO C1  H12  SING N N 4  
CHO C2  C3   SING N N 5  
CHO C2  H21  SING N N 6  
CHO C2  H22  SING N N 7  
CHO C3  O3   SING N N 8  
CHO C3  C4   SING N N 9  
CHO C3  H3   SING N N 10 
CHO O3  HO3  SING N N 11 
CHO C4  C5   SING N N 12 
CHO C4  H41  SING N N 13 
CHO C4  H42  SING N N 14 
CHO C5  C6   SING N N 15 
CHO C5  C10  SING N N 16 
CHO C5  H5   SING N N 17 
CHO C6  C7   SING N N 18 
CHO C6  H61  SING N N 19 
CHO C6  H62  SING N N 20 
CHO C7  O7   SING N N 21 
CHO C7  C8   SING N N 22 
CHO C7  H7   SING N N 23 
CHO O7  HO7  SING N N 24 
CHO C8  C9   SING N N 25 
CHO C8  C14  SING N N 26 
CHO C8  H8   SING N N 27 
CHO C9  C10  SING N N 28 
CHO C9  C11  SING N N 29 
CHO C9  H9   SING N N 30 
CHO C10 C19  SING N N 31 
CHO C11 C12  SING N N 32 
CHO C11 H111 SING N N 33 
CHO C11 H112 SING N N 34 
CHO C12 C13  SING N N 35 
CHO C12 H121 SING N N 36 
CHO C12 H122 SING N N 37 
CHO C13 C14  SING N N 38 
CHO C13 C17  SING N N 39 
CHO C13 C18  SING N N 40 
CHO C14 C15  SING N N 41 
CHO C14 H14  SING N N 42 
CHO C15 C16  SING N N 43 
CHO C15 H151 SING N N 44 
CHO C15 H152 SING N N 45 
CHO C16 C17  SING N N 46 
CHO C16 H161 SING N N 47 
CHO C16 H162 SING N N 48 
CHO C17 C20  SING N N 49 
CHO C17 H17  SING N N 50 
CHO C18 H181 SING N N 51 
CHO C18 H182 SING N N 52 
CHO C18 H183 SING N N 53 
CHO C19 H191 SING N N 54 
CHO C19 H192 SING N N 55 
CHO C19 H193 SING N N 56 
CHO C20 C21  SING N N 57 
CHO C20 C22  SING N N 58 
CHO C20 H20  SING N N 59 
CHO C21 H211 SING N N 60 
CHO C21 H212 SING N N 61 
CHO C21 H213 SING N N 62 
CHO C22 C23  SING N N 63 
CHO C22 H221 SING N N 64 
CHO C22 H222 SING N N 65 
CHO C23 C24  SING N N 66 
CHO C23 H231 SING N N 67 
CHO C23 H232 SING N N 68 
CHO C24 O24  DOUB N N 69 
CHO C24 N25  SING N N 70 
CHO N25 C26  SING N N 71 
CHO N25 HN   SING N N 72 
CHO C26 C27  SING N N 73 
CHO C26 H261 SING N N 74 
CHO C26 H262 SING N N 75 
CHO C27 OT1  DOUB N N 76 
CHO C27 OT2  SING N N 77 
CHO OT2 HOT  SING N N 78 
# 
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 
CHO SMILES           ACDLabs              10.04 O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C 
CHO InChI            InChI                1.02b 
InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1/f/h27,31H 
CHO InChIKey         InChI                1.02b GHCZAUBVMUEKKP-WFTJTOAUDN 
CHO SMILES_CANONICAL CACTVS               3.341 C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 
CHO SMILES           CACTVS               3.341 C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C 
CHO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 
CHO SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C 
# 
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 
CHO "SYSTEMATIC NAME" ACDLabs              10.04 N-[(3alpha,5beta,7beta,8alpha)-3,7-dihydroxy-24-oxocholan-24-yl]glycine                                                                                                                   
CHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid" 
# 
