data_CHO
# 
_chem_comp.id                                    CHO 
_chem_comp.name                                  "GLYCOCHENODEOXYCHOLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_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                    2012-12-21 
_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        Corina 
_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  5.382   -2.036 0.195  C1   CHO 1  
CHO C2   C2   C 0 1 N N N 44.611 29.347 0.787  5.839   -1.558 -1.184 C2   CHO 2  
CHO C3   C3   C 0 1 N N R 43.218 28.976 1.313  6.771   -0.355 -1.024 C3   CHO 3  
CHO O3   O3   O 0 1 N N N 42.294 28.634 0.260  7.194   0.094  -2.313 O3   CHO 4  
CHO C4   C4   C 0 1 N N N 43.311 27.833 2.321  6.027   0.775  -0.310 C4   CHO 5  
CHO C5   C5   C 0 1 N N S 44.321 28.093 3.461  5.570   0.295  1.069  C5   CHO 6  
CHO C6   C6   C 0 1 N N N 44.397 26.864 4.348  4.825   1.427  1.780  C6   CHO 7  
CHO C7   C7   C 0 1 N N R 45.158 25.735 3.705  3.608   1.839  0.948  C7   CHO 8  
CHO O7   O7   O 0 1 N N N 44.644 24.652 3.366  4.040   2.286  -0.338 O7   CHO 9  
CHO C8   C8   C 0 1 N N R 46.589 26.126 3.406  2.673   0.640  0.785  C8   CHO 10 
CHO C9   C9   C 0 1 N N S 46.550 27.289 2.381  3.425   -0.492 0.066  C9   CHO 11 
CHO C10  C10  C 0 1 N N S 45.759 28.547 2.963  4.635   -0.905 0.905  C10  CHO 12 
CHO C11  C11  C 0 1 N N N 47.942 27.608 1.869  2.523   -1.696 -0.179 C11  CHO 13 
CHO C12  C12  C 0 1 N N N 48.753 26.384 1.389  1.249   -1.296 -0.943 C12  CHO 14 
CHO C13  C13  C 0 1 N N R 48.865 25.301 2.452  0.550   -0.228 -0.126 C13  CHO 15 
CHO C14  C14  C 0 1 N N S 47.423 24.951 2.851  1.485   1.011  -0.083 C14  CHO 16 
CHO C15  C15  C 0 1 N N N 47.597 23.711 3.694  0.552   2.085  0.486  C15  CHO 17 
CHO C16  C16  C 0 1 N N N 48.572 22.904 2.839  -0.782  1.817  -0.263 C16  CHO 18 
CHO C17  C17  C 0 1 N N R 49.334 23.897 1.940  -0.746  0.332  -0.703 C17  CHO 19 
CHO C18  C18  C 0 1 N N N 49.744 25.757 3.662  0.305   -0.741 1.294  C18  CHO 20 
CHO C19  C19  C 0 1 N N N 46.581 29.192 4.080  4.170   -1.384 2.282  C19  CHO 21 
CHO C20  C20  C 0 1 N N R 50.840 23.546 1.832  -1.949  -0.420 -0.132 C20  CHO 22 
CHO C21  C21  C 0 1 N N N 51.632 24.521 0.931  -1.918  -1.872 -0.613 C21  CHO 23 
CHO C22  C22  C 0 1 N N N 50.971 22.132 1.331  -3.241  0.248  -0.608 C22  CHO 24 
CHO C23  C23  C 0 1 N N N 52.376 21.602 1.345  -4.440  -0.426 0.062  C23  CHO 25 
CHO C24  C24  C 0 1 N N N 52.496 20.218 0.661  -5.713  0.231  -0.406 C24  CHO 26 
CHO O24  O24  O 0 1 N N N 51.642 19.366 0.886  -5.665  1.149  -1.198 O24  CHO 27 
CHO N25  N25  N 0 1 N N N 53.453 20.014 -0.096 -6.903  -0.200 0.055  N25  CHO 28 
CHO C26  C26  C 0 1 N N N ?      ?      ?      -8.140  0.439  -0.401 C26  CHO 29 
CHO C27  C27  C 0 1 N N N ?      ?      ?      -9.321  -0.225 0.259  C27  CHO 30 
CHO OT1  OT1  O 0 1 N N N ?      ?      ?      -9.148  -1.138 1.031  OT1  CHO 31 
CHO OT2  OT2  O 0 1 N N N ?      ?      ?      -10.566 0.199  -0.011 OT2  CHO 32 
CHO H11  H11  H 0 1 N N N 46.555 29.913 1.488  4.720   -2.895 0.081  H11  CHO 33 
CHO H12  H12  H 0 1 N N N 45.187 30.568 2.451  6.252   -2.325 0.786  H12  CHO 34 
CHO H21  H21  H 0 1 N N N 44.522 30.222 0.126  6.370   -2.364 -1.691 H21  CHO 35 
CHO H22  H22  H 0 1 N N N 45.015 28.497 0.217  4.969   -1.268 -1.774 H22  CHO 36 
CHO H3   H3   H 0 1 N N N 42.826 29.854 1.848  7.641   -0.645 -0.436 H3   CHO 37 
CHO HO3  HO3  H 0 1 N N N 41.451 28.413 0.637  7.674   -0.573 -2.823 HO3  CHO 38 
CHO H41  H41  H 0 1 N N N 42.317 27.680 2.766  6.692   1.632  -0.195 H41  CHO 39 
CHO H42  H42  H 0 1 N N N 43.618 26.922 1.786  5.157   1.067  -0.899 H42  CHO 40 
CHO H5   H5   H 0 1 N N N 43.921 28.917 4.069  6.439   0.004  1.660  H5   CHO 41 
CHO H61  H61  H 0 1 N N N 44.899 27.138 5.288  4.495   1.084  2.761  H61  CHO 42 
CHO H62  H62  H 0 1 N N N 43.374 26.522 4.565  5.490   2.282  1.899  H62  CHO 43 
CHO H7   H7   H 0 1 N N N 45.444 25.331 4.687  3.079   2.646  1.455  H7   CHO 44 
CHO HO7  HO7  H 0 1 N N N 45.309 24.092 2.983  4.637   3.045  -0.311 HO7  CHO 45 
CHO H8   H8   H 0 1 N N N 47.063 26.489 4.330  2.340   0.296  1.764  H8   CHO 46 
CHO H9   H9   H 0 1 N N N 45.965 26.931 1.521  3.774   -0.125 -0.899 H9   CHO 47 
CHO H111 H111 H 0 0 N N N 47.844 28.306 1.024  3.069   -2.439 -0.760 H111 CHO 48 
CHO H112 H112 H 0 0 N N N 48.503 28.092 2.682  2.241   -2.132 0.780  H112 CHO 49 
CHO H121 H121 H 0 0 N N N 48.258 25.959 0.504  1.514   -0.900 -1.923 H121 CHO 50 
CHO H122 H122 H 0 0 N N N 49.766 26.717 1.118  0.597   -2.162 -1.057 H122 CHO 51 
CHO H14  H14  H 0 1 N N N 46.920 24.631 1.927  1.817   1.274  -1.087 H14  CHO 52 
CHO H151 H151 H 0 0 N N N 48.026 23.950 4.678  0.423   1.955  1.561  H151 CHO 53 
CHO H152 H152 H 0 0 N N N 46.644 23.179 3.829  0.928   3.083  0.260  H152 CHO 54 
CHO H161 H161 H 0 0 N N N 49.279 22.364 3.485  -1.627  1.989  0.404  H161 CHO 55 
CHO H162 H162 H 0 0 N N N 48.019 22.184 2.218  -0.857  2.465  -1.137 H162 CHO 56 
CHO H17  H17  H 0 1 N N N 48.917 23.785 0.928  -0.737  0.261  -1.791 H17  CHO 57 
CHO H181 H181 H 0 0 N N N 49.797 24.946 4.403  1.255   -1.022 1.748  H181 CHO 58 
CHO H182 H182 H 0 0 N N N 50.757 25.998 3.309  -0.164  0.044  1.888  H182 CHO 59 
CHO H183 H183 H 0 0 N N N 49.296 26.648 4.125  -0.352  -1.610 1.258  H183 CHO 60 
CHO H191 H191 H 0 0 N N N 46.766 28.453 4.873  5.035   -1.676 2.876  H191 CHO 61 
CHO H192 H192 H 0 0 N N N 47.541 29.542 3.673  3.637   -0.577 2.786  H192 CHO 62 
CHO H193 H193 H 0 0 N N N 46.027 30.046 4.497  3.505   -2.240 2.164  H193 CHO 63 
CHO H20  H20  H 0 1 N N N 51.270 23.596 2.843  -1.908  -0.397 0.957  H20  CHO 64 
CHO H211 H211 H 0 0 N N N 52.688 24.215 0.899  -1.890  -1.893 -1.702 H211 CHO 65 
CHO H212 H212 H 0 0 N N N 51.214 24.502 -0.086 -1.032  -2.368 -0.216 H212 CHO 66 
CHO H213 H213 H 0 0 N N N 51.558 25.540 1.339  -2.811  -2.390 -0.263 H213 CHO 67 
CHO H221 H221 H 0 0 N N N 50.351 21.482 1.966  -3.223  1.304  -0.342 H221 CHO 68 
CHO H222 H222 H 0 0 N N N 50.599 22.097 0.296  -3.325  0.146  -1.690 H222 CHO 69 
CHO H231 H231 H 0 0 N N N 53.027 22.314 0.816  -4.458  -1.483 -0.203 H231 CHO 70 
CHO H232 H232 H 0 0 N N N 52.707 21.509 2.390  -4.356  -0.325 1.144  H232 CHO 71 
CHO HN   HN   H 0 1 N N N 54.389 20.116 -0.432 -6.941  -0.934 0.688  HN   CHO 72 
CHO H261 H261 H 0 0 N N N ?      ?      ?      -8.122  1.496  -0.135 H261 CHO 73 
CHO H262 H262 H 0 0 N N N ?      ?      ?      -8.224  0.338  -1.483 H262 CHO 74 
CHO HOT  HOT  H 0 1 N N N ?      ?      ?      -11.292 -0.258 0.437  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              12.01 "O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C" 
CHO InChI            InChI                1.03  
"InChI=1S/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" 
CHO InChIKey         InChI                1.03  GHCZAUBVMUEKKP-GYPHWSFCSA-N 
CHO SMILES_CANONICAL CACTVS               3.370 "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               3.370 "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" 1.7.6 "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" 1.7.6 "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              12.01 "N-[(3alpha,5beta,7beta,8alpha)-3,7-dihydroxy-24-oxocholan-24-yl]glycine"                                                                                                                     
CHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-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" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CHO "Create component"    1999-07-08 RCSB 
CHO "Modify descriptor"   2011-06-04 RCSB 
CHO "Modify linking type" 2012-12-21 RCSB 
# 
