data_7VX # _chem_comp.id 7VX _chem_comp.name "(4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H44 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-20 _chem_comp.pdbx_modified_date 2017-12-29 _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 440.658 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7VX _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 5WZX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7VX O2 O1 O 0 1 N N N 93.547 111.017 -6.429 -5.425 2.500 0.406 O2 7VX 1 7VX C C1 C 0 1 N N N 92.513 110.591 -5.972 -4.498 1.773 0.152 C 7VX 2 7VX C3 C2 C 0 1 N N R 92.363 109.106 -5.808 -3.722 1.076 1.245 C3 7VX 3 7VX C4 C3 C 0 1 N N N 91.584 108.620 -7.031 -2.420 1.810 1.522 C4 7VX 4 7VX C5 C4 C 0 1 N N S 91.878 108.734 -4.380 -3.569 -0.401 0.939 C5 7VX 5 7VX C27 C5 C 0 1 N N R 91.295 109.930 -3.549 -3.342 -0.826 -0.486 C27 7VX 6 7VX C2 C6 C 0 1 N N N 90.623 111.046 -4.382 -4.061 0.029 -1.533 C2 7VX 7 7VX C1 C7 C 0 1 N N N 91.444 111.566 -5.554 -4.057 1.523 -1.270 C1 7VX 8 7VX C28 C8 C 0 1 N N N 92.495 110.598 -2.868 -4.057 -2.206 -0.646 C28 7VX 9 7VX C26 C9 C 0 1 N N R 90.378 109.493 -2.386 -1.885 -1.015 -0.908 C26 7VX 10 7VX C8 C10 C 0 1 N N S 90.702 108.070 -1.831 -0.992 -1.658 0.121 C8 7VX 11 7VX C9 C11 C 0 1 N N N 92.184 107.730 -1.499 -1.325 -3.165 0.235 C9 7VX 12 7VX C7 C12 C 0 1 N N N 90.375 107.064 -2.942 -1.172 -1.046 1.506 C7 7VX 13 7VX C6 C13 C 0 1 N N N 91.094 107.393 -4.272 -2.627 -1.063 1.938 C6 7VX 14 7VX C25 C14 C 0 1 N N N 88.852 109.649 -2.630 -1.367 0.321 -1.421 C25 7VX 15 7VX C24 C15 C 0 1 N N N 87.931 108.859 -1.707 0.116 0.461 -1.412 C24 7VX 16 7VX C23 C16 C 0 1 N N N 88.387 108.075 -0.724 0.961 -0.373 -0.881 C23 7VX 17 7VX C10 C17 C 0 1 N N S 89.887 108.002 -0.511 0.492 -1.646 -0.252 C10 7VX 18 7VX C11 C18 C 0 1 N N N 90.240 109.236 0.366 0.683 -2.770 -1.285 C11 7VX 19 7VX C22 C19 C 0 1 N N R 87.374 107.389 0.198 2.434 -0.049 -0.955 C22 7VX 20 7VX C14 C20 C 0 1 N N R 87.948 107.145 1.624 3.203 -0.511 0.275 C14 7VX 21 7VX C15 C21 C 0 1 N N N 87.969 108.491 2.333 4.688 -0.487 -0.019 C15 7VX 22 7VX O1 O2 O 0 1 N N N 88.742 108.678 3.314 5.566 -0.857 0.928 O1 7VX 23 7VX O O3 O 0 1 N N N 87.214 109.399 1.908 5.083 -0.135 -1.105 O 7VX 24 7VX C13 C22 C 0 1 N N N 89.350 106.518 1.573 2.817 -1.948 0.637 C13 7VX 25 7VX C12 C23 C 0 1 N N N 90.142 106.722 0.286 1.329 -2.000 0.975 C12 7VX 26 7VX C21 C24 C 0 1 N N N 86.677 106.164 -0.421 2.711 1.408 -1.264 C21 7VX 27 7VX C18 C25 C 0 1 N N N 86.025 105.187 0.589 2.641 2.365 -0.091 C18 7VX 28 7VX C20 C26 C 0 1 N N N 86.875 103.942 0.752 1.196 2.730 0.257 C20 7VX 29 7VX C19 C27 C 0 1 N N N 84.656 104.702 0.147 3.356 3.672 -0.501 C19 7VX 30 7VX C17 C28 C 0 1 N N N 85.756 105.891 1.883 3.339 1.829 1.156 C17 7VX 31 7VX C16 C29 C 0 1 N N N 87.050 106.299 2.520 2.901 0.404 1.461 C16 7VX 32 7VX H1 H1 H 0 1 N N N 93.373 108.680 -5.902 -4.339 1.158 2.170 H1 7VX 33 7VX H2 H2 H 0 1 N N N 91.442 107.531 -6.967 -2.631 2.858 1.731 H2 7VX 34 7VX H3 H3 H 0 1 N N N 90.603 109.117 -7.062 -1.925 1.360 2.383 H3 7VX 35 7VX H4 H4 H 0 1 N N N 92.147 108.863 -7.944 -1.770 1.737 0.650 H4 7VX 36 7VX H5 H5 H 0 1 N N N 92.818 108.510 -3.854 -4.585 -0.839 1.201 H5 7VX 37 7VX H6 H6 H 0 1 N N N 90.414 111.892 -3.711 -3.611 -0.173 -2.515 H6 7VX 38 7VX H7 H7 H 0 1 N N N 89.676 110.651 -4.779 -5.106 -0.320 -1.589 H7 7VX 39 7VX H8 H8 H 0 1 N N N 91.922 112.512 -5.260 -4.770 2.017 -1.948 H8 7VX 40 7VX H9 H9 H 0 1 N N N 90.772 111.743 -6.407 -3.083 1.967 -1.450 H9 7VX 41 7VX H10 H10 H 0 1 N N N 93.027 109.858 -2.252 -5.136 -2.066 -0.583 H10 7VX 42 7VX H11 H11 H 0 1 N N N 93.177 110.995 -3.634 -3.803 -2.637 -1.614 H11 7VX 43 7VX H12 H12 H 0 1 N N N 92.142 111.421 -2.229 -3.731 -2.878 0.148 H12 7VX 44 7VX H13 H13 H 0 1 N N N 90.609 110.182 -1.560 -1.915 -1.699 -1.798 H13 7VX 45 7VX H14 H14 H 0 1 N N N 92.543 108.396 -0.700 -1.361 -3.606 -0.762 H14 7VX 46 7VX H15 H15 H 0 1 N N N 92.254 106.685 -1.164 -0.556 -3.664 0.825 H15 7VX 47 7VX H16 H16 H 0 1 N N N 92.802 107.869 -2.398 -2.292 -3.288 0.722 H16 7VX 48 7VX H17 H17 H 0 1 N N N 89.289 107.073 -3.117 -0.606 -1.669 2.224 H17 7VX 49 7VX H18 H18 H 0 1 N N N 90.685 106.062 -2.612 -0.736 -0.056 1.535 H18 7VX 50 7VX H19 H19 H 0 1 N N N 90.329 107.400 -5.062 -2.719 -0.552 2.907 H19 7VX 51 7VX H20 H20 H 0 1 N N N 91.811 106.581 -4.463 -2.952 -2.096 2.109 H20 7VX 52 7VX H21 H21 H 0 1 N N N 88.603 110.715 -2.518 -1.718 0.457 -2.457 H21 7VX 53 7VX H22 H22 H 0 1 N N N 88.644 109.330 -3.662 -1.794 1.136 -0.832 H22 7VX 54 7VX H23 H23 H 0 1 N N N 86.864 108.936 -1.853 0.514 1.324 -1.941 H23 7VX 55 7VX H24 H24 H 0 1 N N N 89.667 109.196 1.304 -0.040 -2.648 -2.092 H24 7VX 56 7VX H25 H25 H 0 1 N N N 91.316 109.228 0.594 1.693 -2.723 -1.692 H25 7VX 57 7VX H26 H26 H 0 1 N N N 89.987 110.157 -0.179 0.529 -3.736 -0.803 H26 7VX 58 7VX H27 H27 H 0 1 N N N 86.573 108.129 0.341 2.838 -0.637 -1.814 H27 7VX 59 7VX H28 H28 H 0 1 N N N 88.641 109.567 3.632 6.503 -0.825 0.693 H28 7VX 60 7VX H29 H29 H 0 1 N N N 89.237 105.435 1.727 3.058 -2.615 -0.186 H29 7VX 61 7VX H30 H30 H 0 1 N N N 89.938 106.947 2.398 3.395 -2.261 1.514 H30 7VX 62 7VX H31 H31 H 0 1 N N N 89.917 105.873 -0.376 1.123 -1.295 1.784 H31 7VX 63 7VX H32 H32 H 0 1 N N N 91.209 106.708 0.551 1.086 -3.007 1.321 H32 7VX 64 7VX H33 H33 H 0 1 N N N 85.889 106.528 -1.097 3.733 1.474 -1.693 H33 7VX 65 7VX H34 H34 H 0 1 N N N 87.427 105.604 -0.999 2.060 1.759 -2.070 H34 7VX 66 7VX H35 H35 H 0 1 N N N 86.396 103.262 1.472 0.646 1.826 0.519 H35 7VX 67 7VX H36 H36 H 0 1 N N N 86.974 103.436 -0.220 1.189 3.417 1.103 H36 7VX 68 7VX H37 H37 H 0 1 N N N 87.872 104.224 1.122 0.725 3.206 -0.602 H37 7VX 69 7VX H38 H38 H 0 1 N N N 84.248 104.015 0.903 2.857 4.102 -1.369 H38 7VX 70 7VX H39 H39 H 0 1 N N N 83.981 105.563 0.032 3.321 4.380 0.327 H39 7VX 71 7VX H40 H40 H 0 1 N N N 84.746 104.177 -0.815 4.395 3.455 -0.750 H40 7VX 72 7VX H41 H41 H 0 1 N N N 85.146 106.786 1.691 4.418 1.892 1.038 H41 7VX 73 7VX H42 H42 H 0 1 N N N 85.213 105.215 2.560 3.064 2.469 2.009 H42 7VX 74 7VX H43 H43 H 0 1 N N N 87.600 105.388 2.798 1.833 0.387 1.679 H43 7VX 75 7VX H44 H44 H 0 1 N N N 86.821 106.880 3.426 3.439 0.041 2.342 H44 7VX 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 7VX C4 C3 SING N N 1 7VX O2 C DOUB N N 2 7VX C C3 SING N N 3 7VX C C1 SING N N 4 7VX C3 C5 SING N N 5 7VX C1 C2 SING N N 6 7VX C2 C27 SING N N 7 7VX C5 C6 SING N N 8 7VX C5 C27 SING N N 9 7VX C6 C7 SING N N 10 7VX C27 C28 SING N N 11 7VX C27 C26 SING N N 12 7VX C7 C8 SING N N 13 7VX C25 C26 SING N N 14 7VX C25 C24 SING N N 15 7VX C26 C8 SING N N 16 7VX C8 C9 SING N N 17 7VX C8 C10 SING N N 18 7VX C24 C23 DOUB N N 19 7VX C23 C10 SING N N 20 7VX C23 C22 SING N N 21 7VX C10 C12 SING N N 22 7VX C10 C11 SING N N 23 7VX C21 C22 SING N N 24 7VX C21 C18 SING N N 25 7VX C19 C18 SING N N 26 7VX C22 C14 SING N N 27 7VX C12 C13 SING N N 28 7VX C18 C20 SING N N 29 7VX C18 C17 SING N N 30 7VX C13 C14 SING N N 31 7VX C14 C15 SING N N 32 7VX C14 C16 SING N N 33 7VX C17 C16 SING N N 34 7VX O C15 DOUB N N 35 7VX C15 O1 SING N N 36 7VX C3 H1 SING N N 37 7VX C4 H2 SING N N 38 7VX C4 H3 SING N N 39 7VX C4 H4 SING N N 40 7VX C5 H5 SING N N 41 7VX C2 H6 SING N N 42 7VX C2 H7 SING N N 43 7VX C1 H8 SING N N 44 7VX C1 H9 SING N N 45 7VX C28 H10 SING N N 46 7VX C28 H11 SING N N 47 7VX C28 H12 SING N N 48 7VX C26 H13 SING N N 49 7VX C9 H14 SING N N 50 7VX C9 H15 SING N N 51 7VX C9 H16 SING N N 52 7VX C7 H17 SING N N 53 7VX C7 H18 SING N N 54 7VX C6 H19 SING N N 55 7VX C6 H20 SING N N 56 7VX C25 H21 SING N N 57 7VX C25 H22 SING N N 58 7VX C24 H23 SING N N 59 7VX C11 H24 SING N N 60 7VX C11 H25 SING N N 61 7VX C11 H26 SING N N 62 7VX C22 H27 SING N N 63 7VX O1 H28 SING N N 64 7VX C13 H29 SING N N 65 7VX C13 H30 SING N N 66 7VX C12 H31 SING N N 67 7VX C12 H32 SING N N 68 7VX C21 H33 SING N N 69 7VX C21 H34 SING N N 70 7VX C20 H35 SING N N 71 7VX C20 H36 SING N N 72 7VX C20 H37 SING N N 73 7VX C19 H38 SING N N 74 7VX C19 H39 SING N N 75 7VX C19 H40 SING N N 76 7VX C17 H41 SING N N 77 7VX C17 H42 SING N N 78 7VX C16 H43 SING N N 79 7VX C16 H44 SING N N 80 # 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 7VX InChI InChI 1.03 "InChI=1S/C29H44O3/c1-18-19-9-12-28(6)23(26(19,4)11-10-22(18)30)8-7-20-21-17-25(2,3)13-15-29(21,24(31)32)16-14-27(20,28)5/h7,18-19,21,23H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21-,23-,26-,27-,28+,29-/m1/s1" 7VX InChIKey InChI 1.03 USBFNWRNJYBPQP-IQJSWQEESA-N 7VX SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1[C@@H]2CC[C@@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(CC[C@@]34C)C(O)=O)[C@]2(C)CCC1=O" 7VX SMILES CACTVS 3.385 "C[CH]1[CH]2CC[C]3(C)[CH](CC=C4[CH]5CC(C)(C)CC[C]5(CC[C]34C)C(O)=O)[C]2(C)CCC1=O" 7VX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1[C@@H]2CC[C@]3([C@@H]([C@@]2(CCC1=O)C)CC=C4[C@]3(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C" 7VX SMILES "OpenEye OEToolkits" 2.0.6 "CC1C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)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 7VX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{S},8~{a}~{S},9~{R},12~{a}~{R},14~{b}~{R})-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-10-oxidanylidene-1,3,4,5,6,6~{a},7,8,8~{a},9,11,12,13,14~{b}-tetradecahydropicene-4~{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 7VX "Create component" 2017-01-20 PDBJ 7VX "Initial release" 2018-01-03 RCSB #