data_QZQ # _chem_comp.id QZQ _chem_comp.name "Betulinic Acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H46 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-26 _chem_comp.pdbx_modified_date 2017-08-04 _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 454.684 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QZQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5LSG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 QZQ C01 C1 C 0 1 N N R 19.048 19.918 17.889 -3.912 -1.188 0.227 C01 QZQ 1 QZQ C04 C2 C 0 1 N N N 20.332 20.717 17.832 -3.810 -2.615 -0.253 C04 QZQ 2 QZQ C36 C3 C 0 1 N N N 21.178 20.561 16.626 -3.870 -2.921 -1.728 C36 QZQ 3 QZQ C37 C4 C 0 1 N N N 20.866 21.337 18.894 -3.669 -3.589 0.612 C37 QZQ 4 QZQ C07 C5 C 0 1 N N N 18.894 19.299 19.281 -5.236 -0.590 -0.254 C07 QZQ 5 QZQ C02 C6 C 0 1 N N N 19.948 18.190 19.183 -4.867 0.610 -1.139 C02 QZQ 6 QZQ C12 C7 C 0 1 N N S 19.460 17.442 17.963 -3.510 1.035 -0.531 C12 QZQ 7 QZQ C2 C8 C 0 1 N N N 20.453 16.615 17.119 -2.651 1.944 -1.404 C2 QZQ 8 QZQ C3 C9 C 0 1 N N N 19.766 16.033 15.873 -1.279 2.107 -0.747 C3 QZQ 9 QZQ C19 C10 C 0 1 N N R 18.993 17.074 15.038 -0.603 0.753 -0.505 C19 QZQ 10 QZQ C20 C11 C 0 1 N N R 18.268 18.046 15.991 -1.508 -0.172 0.310 C20 QZQ 11 QZQ C21 C12 C 0 1 N N R 19.155 18.631 17.087 -2.830 -0.331 -0.430 C21 QZQ 12 QZQ C15 C13 C 0 1 N N N 17.304 18.969 15.320 -0.828 -1.523 0.537 C15 QZQ 13 QZQ C13 C14 C 0 1 N N N 16.240 18.322 14.459 0.502 -1.316 1.273 C13 QZQ 14 QZQ C14 C15 C 0 1 N N R 17.012 17.582 13.390 1.398 -0.409 0.426 C14 QZQ 15 QZQ C17 C16 C 0 1 N N R 16.240 17.377 12.033 2.824 -0.391 0.956 C17 QZQ 16 QZQ C18 C17 C 0 1 N N S 17.071 16.558 11.012 3.704 0.650 0.288 C18 QZQ 17 QZQ C23 C18 C 0 1 N N N 17.766 17.243 9.802 4.474 0.142 -0.915 C23 QZQ 18 QZQ C05 C19 C 0 1 N N N 16.822 17.077 8.618 5.434 1.226 -1.440 C05 QZQ 19 QZQ C06 C20 C 0 1 N N N 19.109 16.627 9.400 3.568 -0.303 -2.061 C06 QZQ 20 QZQ C24 C21 C 0 1 N N S 18.027 18.712 10.062 5.337 -1.049 -0.469 C24 QZQ 21 QZQ O01 O1 O 0 1 N N N 18.595 19.386 8.951 6.316 -0.600 0.465 O01 QZQ 22 QZQ C26 C22 C 0 1 N N N 16.824 19.480 10.545 4.465 -2.089 0.169 C26 QZQ 23 QZQ C25 C23 C 0 1 N N N 15.844 18.736 11.436 3.370 -1.788 0.781 C25 QZQ 24 QZQ C28 C24 C 0 1 N N N 17.922 15.489 11.652 3.008 1.986 0.075 C28 QZQ 25 QZQ C27 C25 C 0 1 N N N 18.622 15.734 12.968 1.643 1.859 -0.593 C27 QZQ 26 QZQ C22 C26 C 0 1 N N R 17.880 16.467 14.051 0.736 0.944 0.227 C22 QZQ 27 QZQ C35 C27 C 0 1 N N N 17.020 15.429 14.797 0.450 1.631 1.571 C35 QZQ 28 QZQ C33 C28 C 0 1 N N N 14.902 16.654 12.261 2.845 -0.131 2.477 C33 QZQ 29 QZQ C34 C29 C 0 1 N N N 20.125 17.773 14.292 -0.339 0.126 -1.878 C34 QZQ 30 QZQ C11 C30 C 0 1 N N N 18.436 16.466 18.536 -3.753 1.657 0.818 C11 QZQ 31 QZQ O16 O2 O 0 1 N N N 17.243 16.382 18.194 -3.531 2.832 0.990 O16 QZQ 32 QZQ O1 O3 O 0 1 N N N 18.970 15.764 19.379 -4.216 0.906 1.830 O1 QZQ 33 QZQ H1 H1 H 0 1 N N N 18.170 20.516 17.603 -3.838 -1.145 1.308 H1 QZQ 34 QZQ H2 H2 H 0 1 N N N 22.072 21.195 16.720 -2.863 -2.901 -2.144 H2 QZQ 35 QZQ H3 H3 H 0 1 N N N 21.484 19.509 16.526 -4.305 -3.909 -1.877 H3 QZQ 36 QZQ H4 H4 H 0 1 N N N 20.606 20.863 15.736 -4.485 -2.173 -2.229 H4 QZQ 37 QZQ H5 H5 H 0 1 N N N 20.376 21.281 19.855 -3.596 -4.610 0.268 H5 QZQ 38 QZQ H6 H6 H 0 1 N N N 21.786 21.893 18.789 -3.626 -3.370 1.669 H6 QZQ 39 QZQ H7 H7 H 0 1 N N N 19.129 20.019 20.079 -5.782 -1.330 -0.842 H7 QZQ 40 QZQ H8 H8 H 0 1 N N N 17.884 18.893 19.440 -5.838 -0.271 0.593 H8 QZQ 41 QZQ H9 H9 H 0 1 N N N 19.947 17.550 20.078 -4.744 0.308 -2.177 H9 QZQ 42 QZQ H10 H10 H 0 1 N N N 20.956 18.602 19.029 -5.598 1.409 -1.042 H10 QZQ 43 QZQ H11 H11 H 0 1 N N N 20.846 15.790 17.732 -2.554 1.528 -2.405 H11 QZQ 44 QZQ H12 H12 H 0 1 N N N 21.283 17.264 16.802 -3.129 2.928 -1.482 H12 QZQ 45 QZQ H13 H13 H 0 1 N N N 19.058 15.257 16.199 -0.644 2.691 -1.425 H13 QZQ 46 QZQ H14 H14 H 0 1 N N N 20.537 15.580 15.233 -1.386 2.664 0.176 H14 QZQ 47 QZQ H15 H15 H 0 1 N N N 17.606 17.372 16.555 -1.698 0.267 1.298 H15 QZQ 48 QZQ H16 H16 H 0 1 N N N 20.107 18.774 16.555 -2.661 -0.731 -1.439 H16 QZQ 49 QZQ H17 H17 H 0 1 N N N 17.884 19.650 14.680 -1.471 -2.143 1.171 H17 QZQ 50 QZQ H18 H18 H 0 1 N N N 16.794 19.548 16.104 -0.655 -2.037 -0.401 H18 QZQ 51 QZQ H19 H19 H 0 1 N N N 15.588 19.085 14.009 0.305 -0.887 2.249 H19 QZQ 52 QZQ H20 H20 H 0 1 N N N 15.632 17.624 15.053 0.983 -2.288 1.398 H20 QZQ 53 QZQ H21 H21 H 0 1 N N N 17.775 18.320 13.103 1.463 -0.913 -0.564 H21 QZQ 54 QZQ H22 H22 H 0 1 N N N 16.291 15.963 10.514 4.495 0.877 1.056 H22 QZQ 55 QZQ H23 H23 H 0 1 N N N 15.841 17.509 8.867 6.005 0.829 -2.279 H23 QZQ 56 QZQ H24 H24 H 0 1 N N N 17.239 17.595 7.742 4.859 2.092 -1.768 H24 QZQ 57 QZQ H25 H25 H 0 1 N N N 16.704 16.007 8.390 6.117 1.523 -0.644 H25 QZQ 58 QZQ H26 H26 H 0 1 N N N 19.822 16.727 10.231 2.926 -1.116 -1.722 H26 QZQ 59 QZQ H27 H27 H 0 1 N N N 18.968 15.562 9.164 2.951 0.535 -2.385 H27 QZQ 60 QZQ H28 H28 H 0 1 N N N 19.502 17.150 8.515 4.180 -0.647 -2.895 H28 QZQ 61 QZQ H29 H29 H 0 1 N N N 18.764 18.751 10.878 5.830 -1.474 -1.342 H29 QZQ 62 QZQ H30 H30 H 0 1 N N N 18.736 20.299 9.172 6.899 -1.300 0.791 H30 QZQ 63 QZQ H31 H31 H 0 1 N N N 16.666 20.512 10.270 4.768 -3.122 0.115 H31 QZQ 64 QZQ H32 H32 H 0 1 N N N 14.874 19.160 11.649 2.797 -2.599 1.211 H32 QZQ 65 QZQ H33 H33 H 0 1 N N N 17.268 14.618 11.804 2.890 2.480 1.049 H33 QZQ 66 QZQ H34 H34 H 0 1 N N N 18.706 15.236 10.923 3.625 2.662 -0.521 H34 QZQ 67 QZQ H35 H35 H 0 1 N N N 18.902 14.751 13.375 1.184 2.860 -0.630 H35 QZQ 68 QZQ H36 H36 H 0 1 N N N 19.531 16.313 12.749 1.757 1.512 -1.612 H36 QZQ 69 QZQ H37 H37 H 0 1 N N N 16.459 15.927 15.601 1.392 1.912 2.043 H37 QZQ 70 QZQ H38 H38 H 0 1 N N N 16.315 14.963 14.093 -0.152 2.523 1.402 H38 QZQ 71 QZQ H39 H39 H 0 1 N N N 17.672 14.656 15.230 -0.092 0.944 2.222 H39 QZQ 72 QZQ H40 H40 H 0 1 N N N 14.297 17.221 12.984 2.179 -0.836 2.975 H40 QZQ 73 QZQ H41 H41 H 0 1 N N N 14.359 16.579 11.307 3.859 -0.261 2.854 H41 QZQ 74 QZQ H42 H42 H 0 1 N N N 15.093 15.645 12.655 2.511 0.887 2.676 H42 QZQ 75 QZQ H43 H43 H 0 1 N N N 20.854 18.167 15.016 0.312 0.781 -2.457 H43 QZQ 76 QZQ H44 H44 H 0 1 N N N 20.623 17.054 13.625 0.143 -0.843 -1.749 H44 QZQ 77 QZQ H45 H45 H 0 1 N N N 19.715 18.602 13.697 -1.284 -0.005 -2.406 H45 QZQ 78 QZQ H46 H46 H 0 1 N N N 18.335 15.150 19.728 -4.356 1.350 2.677 H46 QZQ 79 # 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 QZQ C05 C23 SING N N 1 QZQ O01 C24 SING N N 2 QZQ C06 C23 SING N N 3 QZQ C23 C24 SING N N 4 QZQ C23 C18 SING N N 5 QZQ C24 C26 SING N N 6 QZQ C26 C25 DOUB N N 7 QZQ C18 C28 SING N N 8 QZQ C18 C17 SING N N 9 QZQ C25 C17 SING N N 10 QZQ C28 C27 SING N N 11 QZQ C17 C33 SING N N 12 QZQ C17 C14 SING N N 13 QZQ C27 C22 SING N N 14 QZQ C14 C22 SING N N 15 QZQ C14 C13 SING N N 16 QZQ C22 C35 SING N N 17 QZQ C22 C19 SING N N 18 QZQ C34 C19 SING N N 19 QZQ C13 C15 SING N N 20 QZQ C19 C3 SING N N 21 QZQ C19 C20 SING N N 22 QZQ C15 C20 SING N N 23 QZQ C3 C2 SING N N 24 QZQ C20 C21 SING N N 25 QZQ C36 C04 SING N N 26 QZQ C21 C01 SING N N 27 QZQ C21 C12 SING N N 28 QZQ C2 C12 SING N N 29 QZQ C04 C01 SING N N 30 QZQ C04 C37 DOUB N N 31 QZQ C01 C07 SING N N 32 QZQ C12 C11 SING N N 33 QZQ C12 C02 SING N N 34 QZQ O16 C11 DOUB N N 35 QZQ C11 O1 SING N N 36 QZQ C02 C07 SING N N 37 QZQ C01 H1 SING N N 38 QZQ C36 H2 SING N N 39 QZQ C36 H3 SING N N 40 QZQ C36 H4 SING N N 41 QZQ C37 H5 SING N N 42 QZQ C37 H6 SING N N 43 QZQ C07 H7 SING N N 44 QZQ C07 H8 SING N N 45 QZQ C02 H9 SING N N 46 QZQ C02 H10 SING N N 47 QZQ C2 H11 SING N N 48 QZQ C2 H12 SING N N 49 QZQ C3 H13 SING N N 50 QZQ C3 H14 SING N N 51 QZQ C20 H15 SING N N 52 QZQ C21 H16 SING N N 53 QZQ C15 H17 SING N N 54 QZQ C15 H18 SING N N 55 QZQ C13 H19 SING N N 56 QZQ C13 H20 SING N N 57 QZQ C14 H21 SING N N 58 QZQ C18 H22 SING N N 59 QZQ C05 H23 SING N N 60 QZQ C05 H24 SING N N 61 QZQ C05 H25 SING N N 62 QZQ C06 H26 SING N N 63 QZQ C06 H27 SING N N 64 QZQ C06 H28 SING N N 65 QZQ C24 H29 SING N N 66 QZQ O01 H30 SING N N 67 QZQ C26 H31 SING N N 68 QZQ C25 H32 SING N N 69 QZQ C28 H33 SING N N 70 QZQ C28 H34 SING N N 71 QZQ C27 H35 SING N N 72 QZQ C27 H36 SING N N 73 QZQ C35 H37 SING N N 74 QZQ C35 H38 SING N N 75 QZQ C35 H39 SING N N 76 QZQ C33 H40 SING N N 77 QZQ C33 H41 SING N N 78 QZQ C33 H42 SING N N 79 QZQ C34 H43 SING N N 80 QZQ C34 H44 SING N N 81 QZQ C34 H45 SING N N 82 QZQ O1 H46 SING N N 83 # 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 QZQ InChI InChI 1.03 "InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h12-13,19-24,31H,1,8-11,14-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1" QZQ InChIKey InChI 1.03 UTRVNRSDMIXTLN-BMTJSWHCSA-N QZQ SMILES_CANONICAL CACTVS 3.385 "CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC[C@@]34C)[C@@H]12)C(O)=O" QZQ SMILES CACTVS 3.385 "CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)C=C[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O" QZQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C=C[C@@H](C5(C)C)O)C)C)C(=O)O" QZQ SMILES "OpenEye OEToolkits" 2.0.5 "CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(C5(C)C)O)C)C)C(=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 QZQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 ;(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysene-3~{a}-carboxylic 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 QZQ "Create component" 2016-08-26 EBI QZQ "Initial release" 2017-08-09 RCSB #