data_GCH # _chem_comp.id GCH _chem_comp.name "GLYCOCHOLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H43 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-CHOLYLGLYCINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 465.623 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GCH _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 1EIO _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 GCH C C C 0 1 N N R 0.298 -2.898 -4.787 0.563 -0.960 -6.700 C GCH 1 GCH O O O 0 1 N N N 0.856 -3.269 -6.046 0.356 -2.315 -7.102 O GCH 2 GCH C1 C1 C 0 1 N N N -0.167 -1.448 -4.834 -0.690 -0.439 -5.995 C1 GCH 3 GCH C2 C2 C 0 1 N N S -0.886 -0.998 -3.548 -0.468 1.011 -5.563 C2 GCH 4 GCH C3 C3 C 0 1 N N S -2.036 -1.968 -3.136 0.721 1.081 -4.604 C3 GCH 5 GCH C4 C4 C 0 1 N N N -1.485 -3.423 -3.125 1.975 0.562 -5.311 C4 GCH 6 GCH C5 C5 C 0 1 N N N -0.845 -3.839 -4.444 1.754 -0.888 -5.742 C5 GCH 7 GCH C6 C6 C 0 1 N N N -2.464 -1.641 -1.685 0.943 2.531 -4.169 C6 GCH 8 GCH C7 C7 C 0 1 N N N -1.368 0.464 -3.668 -1.723 1.530 -4.859 C7 GCH 9 GCH C8 C8 C 0 1 N N R -2.613 0.662 -4.535 -2.008 0.673 -3.624 C8 GCH 10 GCH O1 O1 O 0 1 N N N -2.224 0.567 -5.908 -2.214 -0.683 -4.022 O1 GCH 11 GCH C9 C9 C 0 1 N N R -3.751 -0.328 -4.188 -0.819 0.748 -2.665 C9 GCH 12 GCH C10 C10 C 0 1 N N S -3.236 -1.799 -4.137 0.448 0.230 -3.362 C10 GCH 13 GCH C11 C11 C 0 1 N N N -4.395 -2.803 -3.900 1.657 0.257 -2.434 C11 GCH 14 GCH C12 C12 C 0 1 N N S -5.561 -2.638 -4.894 1.380 -0.509 -1.130 C12 GCH 15 GCH C13 C13 C 0 1 N N R -6.109 -1.196 -4.890 0.137 0.062 -0.483 C13 GCH 16 GCH C14 C14 C 0 1 N N S -4.911 -0.251 -5.188 -1.060 -0.132 -1.454 C14 GCH 17 GCH C15 C15 C 0 1 N N N -5.553 1.110 -5.410 -2.247 0.261 -0.567 C15 GCH 18 GCH C16 C16 C 0 1 N N N -6.894 0.778 -6.066 -1.896 -0.398 0.794 C16 GCH 19 GCH C17 C17 C 0 1 N N R -7.045 -0.770 -6.070 -0.357 -0.571 0.812 C17 GCH 20 GCH C18 C18 C 0 1 N N R -8.531 -1.235 -6.123 0.243 0.150 2.019 C18 GCH 21 GCH C19 C19 C 0 1 N N N -8.645 -2.743 -6.367 1.767 0.024 1.983 C19 GCH 22 GCH C20 C20 C 0 1 N N N -9.300 -0.469 -7.236 -0.290 -0.479 3.308 C20 GCH 23 GCH C21 C21 C 0 1 N N N -10.772 -0.850 -7.378 0.310 0.243 4.515 C21 GCH 24 GCH C22 C22 C 0 1 N N N -11.549 0.268 -8.046 -0.214 -0.376 5.784 C22 GCH 25 GCH N N N 0 1 N N N -11.675 0.167 -9.408 0.180 0.100 6.981 N GCH 26 GCH CA CA C 0 1 N N N -12.575 1.040 -10.148 -0.329 -0.502 8.215 CA GCH 27 GCH O2 O2 O 0 1 N N N -11.993 1.221 -7.402 -0.992 -1.305 5.729 O2 GCH 28 GCH C23 C23 C 0 1 N N N -6.782 -0.902 -3.532 0.301 1.571 -0.291 C23 GCH 29 GCH O3 O3 O 0 1 N N N -5.096 -2.996 -6.203 1.119 -1.884 -1.421 O3 GCH 30 GCH C24 C24 C 0 1 N N N -12.025 2.446 -10.363 0.262 0.209 9.404 C24 GCH 31 GCH O4 O4 O 0 1 N N N -13.008 3.355 -10.540 -0.065 -0.175 10.648 O4 GCH 32 GCH O5 O5 O 0 1 N N N -10.847 2.766 -10.405 1.031 1.126 9.238 O5 GCH 33 GCH H12 H12 H 0 1 N N N 1.077 -3.006 -4.037 0.766 -0.347 -7.579 H12 GCH 34 GCH H1 H1 H 0 1 N N N 1.723 -2.794 -6.089 1.168 -2.604 -7.542 H1 GCH 35 GCH H10 H10 H 0 1 N N N 0.695 -0.795 -5.015 -0.893 -1.053 -5.117 H10 GCH 36 GCH H11 H11 H 0 1 N N N -0.811 -1.331 -5.707 -1.538 -0.490 -6.678 H11 GCH 37 GCH H9 H9 H 0 1 N N N -0.126 -1.015 -2.753 -0.264 1.624 -6.441 H9 GCH 38 GCH H4 H4 H 0 1 N N N -2.264 -4.144 -2.855 2.824 0.613 -4.629 H4 GCH 39 GCH H5 H5 H 0 1 N N N -0.727 -3.512 -2.336 2.177 1.176 -6.189 H5 GCH 40 GCH H2 H2 H 0 1 N N N -0.462 -4.862 -4.366 1.551 -1.502 -4.864 H2 GCH 41 GCH H3 H3 H 0 1 N N N -1.580 -3.868 -5.255 2.648 -1.258 -6.245 H3 GCH 42 GCH H6 H6 H 0 1 N N N -3.260 -2.304 -1.341 1.147 3.146 -5.045 H6 GCH 43 GCH H7 H7 H 0 1 N N N -1.622 -1.755 -0.993 0.050 2.900 -3.665 H7 GCH 44 GCH H8 H8 H 0 1 N N N -2.829 -0.619 -1.570 1.791 2.579 -3.486 H8 GCH 45 GCH H17 H17 H 0 1 N N N -0.549 1.077 -4.068 -2.571 1.477 -5.541 H17 GCH 46 GCH H18 H18 H 0 1 N N N -1.577 0.850 -2.664 -1.566 2.565 -4.554 H18 GCH 47 GCH H16 H16 H 0 1 N N N -2.966 1.689 -4.384 -2.903 1.044 -3.123 H16 GCH 48 GCH H13 H13 H 0 1 N N N -2.943 0.945 -6.446 -2.971 -0.686 -4.624 H13 GCH 49 GCH H15 H15 H 0 1 N N N -4.130 -0.048 -3.199 -0.668 1.780 -2.346 H15 GCH 50 GCH H14 H14 H 0 1 N N N -2.860 -2.026 -5.143 0.265 -0.798 -3.673 H14 GCH 51 GCH H41 H41 H 0 1 N N N -4.015 -3.824 -4.009 2.507 -0.198 -2.942 H41 GCH 52 GCH H42 H42 H 0 1 N N N -4.775 -2.716 -2.878 1.900 1.292 -2.195 H42 GCH 53 GCH H40 H40 H 0 1 N N N -6.338 -3.356 -4.624 2.238 -0.428 -0.463 H40 GCH 54 GCH H35 H35 H 0 1 N N N -4.494 -0.555 -6.156 -1.140 -1.176 -1.755 H35 GCH 55 GCH H33 H33 H 0 1 N N N -5.705 1.643 -4.466 -3.176 -0.145 -0.965 H33 GCH 56 GCH H34 H34 H 0 1 N N N -4.951 1.757 -6.057 -2.310 1.344 -0.467 H34 GCH 57 GCH H31 H31 H 0 1 N N N -6.912 1.157 -7.090 -2.384 -1.369 0.875 H31 GCH 58 GCH H32 H32 H 0 1 N N N -7.699 1.265 -5.505 -2.210 0.248 1.614 H32 GCH 59 GCH H30 H30 H 0 1 N N N -6.587 -1.127 -6.997 -0.097 -1.630 0.838 H30 GCH 60 GCH H29 H29 H 0 1 N N N -9.014 -1.001 -5.167 -0.035 1.204 1.988 H29 GCH 61 GCH H19 H19 H 0 1 N N N -9.691 -3.069 -6.378 2.045 -1.029 2.015 H19 GCH 62 GCH H20 H20 H 0 1 N N N -8.192 -3.026 -7.323 2.147 0.473 1.065 H20 GCH 63 GCH H21 H21 H 0 1 N N N -8.162 -3.319 -5.581 2.195 0.539 2.843 H21 GCH 64 GCH H27 H27 H 0 1 N N N -9.254 0.603 -7.027 -1.376 -0.389 3.334 H27 GCH 65 GCH H28 H28 H 0 1 N N N -8.800 -0.615 -8.201 -0.011 -1.532 3.340 H28 GCH 66 GCH H25 H25 H 0 1 N N N -10.874 -1.771 -7.959 1.396 0.153 4.489 H25 GCH 67 GCH H26 H26 H 0 1 N N N -11.233 -1.025 -6.400 0.032 1.297 4.484 H26 GCH 68 GCH H24 H24 H 0 1 N N N -11.358 -0.678 -9.871 0.803 0.843 7.026 H24 GCH 69 GCH H22 H22 H 0 1 N N N -13.516 1.107 -9.590 -1.415 -0.412 8.241 H22 GCH 70 GCH H23 H23 H 0 1 N N N -12.759 0.586 -11.124 -0.051 -1.555 8.247 H23 GCH 71 GCH H36 H36 H 0 1 N N N -7.610 -1.590 -3.350 0.565 2.032 -1.243 H36 GCH 72 GCH H37 H37 H 0 1 N N N -6.097 -0.990 -2.687 -0.635 1.996 0.070 H37 GCH 73 GCH H38 H38 H 0 1 N N N -7.202 0.104 -3.491 1.091 1.761 0.435 H38 GCH 74 GCH H39 H39 H 0 1 N N N -4.699 -3.880 -6.101 1.908 -2.231 -1.859 H39 GCH 75 GCH H43 H43 H 0 1 N N N -12.581 4.247 -10.649 0.314 0.281 11.411 H43 GCH 76 # # 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 GCH C O SING N N 1 GCH C C1 SING N N 2 GCH C C5 SING N N 3 GCH C H12 SING N N 4 GCH O H1 SING N N 5 GCH C1 C2 SING N N 6 GCH C1 H10 SING N N 7 GCH C1 H11 SING N N 8 GCH C2 C3 SING N N 9 GCH C2 C7 SING N N 10 GCH C2 H9 SING N N 11 GCH C3 C4 SING N N 12 GCH C3 C6 SING N N 13 GCH C3 C10 SING N N 14 GCH C4 C5 SING N N 15 GCH C4 H4 SING N N 16 GCH C4 H5 SING N N 17 GCH C5 H2 SING N N 18 GCH C5 H3 SING N N 19 GCH C6 H6 SING N N 20 GCH C6 H7 SING N N 21 GCH C6 H8 SING N N 22 GCH C7 C8 SING N N 23 GCH C7 H17 SING N N 24 GCH C7 H18 SING N N 25 GCH C8 O1 SING N N 26 GCH C8 C9 SING N N 27 GCH C8 H16 SING N N 28 GCH O1 H13 SING N N 29 GCH C9 C10 SING N N 30 GCH C9 C14 SING N N 31 GCH C9 H15 SING N N 32 GCH C10 C11 SING N N 33 GCH C10 H14 SING N N 34 GCH C11 C12 SING N N 35 GCH C11 H41 SING N N 36 GCH C11 H42 SING N N 37 GCH C12 C13 SING N N 38 GCH C12 O3 SING N N 39 GCH C12 H40 SING N N 40 GCH C13 C14 SING N N 41 GCH C13 C17 SING N N 42 GCH C13 C23 SING N N 43 GCH C14 C15 SING N N 44 GCH C14 H35 SING N N 45 GCH C15 C16 SING N N 46 GCH C15 H33 SING N N 47 GCH C15 H34 SING N N 48 GCH C16 C17 SING N N 49 GCH C16 H31 SING N N 50 GCH C16 H32 SING N N 51 GCH C17 C18 SING N N 52 GCH C17 H30 SING N N 53 GCH C18 C19 SING N N 54 GCH C18 C20 SING N N 55 GCH C18 H29 SING N N 56 GCH C19 H19 SING N N 57 GCH C19 H20 SING N N 58 GCH C19 H21 SING N N 59 GCH C20 C21 SING N N 60 GCH C20 H27 SING N N 61 GCH C20 H28 SING N N 62 GCH C21 C22 SING N N 63 GCH C21 H25 SING N N 64 GCH C21 H26 SING N N 65 GCH C22 N SING N N 66 GCH C22 O2 DOUB N N 67 GCH N CA SING N N 68 GCH N H24 SING N N 69 GCH CA C24 SING N N 70 GCH CA H22 SING N N 71 GCH CA H23 SING N N 72 GCH C23 H36 SING N N 73 GCH C23 H37 SING N N 74 GCH C23 H38 SING N N 75 GCH O3 H39 SING N N 76 GCH C24 O4 SING N N 77 GCH C24 O5 DOUB N N 78 GCH O4 H43 SING N N 79 # # 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 GCH SMILES ACDLabs 10.04 "O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C" GCH 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]3C[C@H](O)[C@]12C" GCH 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]3C[CH](O)[C]12C" GCH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C" GCH SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C" GCH InChI InChI 1.03 "InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" GCH InChIKey InChI 1.03 RFDAIACWWDREDC-FRVQLJSFSA-N # # 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 GCH "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(3beta,5beta,7beta,9beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine" GCH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GCH "Create component" 2000-03-09 RCSB GCH "Modify descriptor" 2011-06-04 RCSB GCH "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GCH _pdbx_chem_comp_synonyms.name N-CHOLYLGLYCINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##