data_2CR # _chem_comp.id 2CR _chem_comp.name "(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H43 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Borrelidin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 489.644 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CR _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 4P3N _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 2CR C1 C1 C 0 1 N N R 14.139 -7.240 -12.279 3.411 0.009 0.133 C1 2CR 1 2CR C2 C2 C 0 1 N N R 14.299 -5.792 -12.549 4.316 -1.162 -0.289 C2 2CR 2 2CR C3 C3 C 0 1 N N N 12.929 -5.274 -12.839 3.606 -1.867 -1.463 C3 2CR 3 2CR C4 C4 C 0 1 N N N 12.042 -6.441 -13.166 2.682 -0.775 -2.059 C4 2CR 4 2CR C5 C5 C 0 1 N N N 12.810 -7.677 -12.825 2.182 -0.025 -0.800 C5 2CR 5 2CR C6 C6 C 0 1 N N S 15.159 -8.115 -12.919 2.970 -0.166 1.588 C6 2CR 6 2CR C7 C7 C 0 1 N N N 14.454 -9.404 -12.576 2.573 -1.624 1.828 C7 2CR 7 2CR C8 C8 C 0 1 N N N 15.321 -10.495 -12.066 1.572 -2.051 0.786 C8 2CR 8 2CR C9 C9 C 0 1 N N N 15.243 -11.041 -10.872 0.320 -2.341 1.143 C9 2CR 9 2CR C10 C10 C 0 1 N N N 16.239 -12.073 -10.784 -0.652 -2.755 0.131 C10 2CR 10 2CR C11 C11 C 0 1 N N N 16.659 -12.929 -9.861 -1.921 -3.050 0.493 C11 2CR 11 2CR C12 C12 C 0 1 N N N 16.268 -13.052 -8.685 -2.313 -2.958 1.867 C12 2CR 12 2CR C13 C13 C 0 1 N N R 17.748 -13.816 -10.353 -2.922 -3.478 -0.549 C13 2CR 13 2CR C14 C14 C 0 1 N N S 18.962 -13.524 -9.520 -3.933 -2.352 -0.777 C14 2CR 14 2CR C15 C15 C 0 1 N N N 20.142 -14.322 -9.991 -4.904 -2.292 0.404 C15 2CR 15 2CR C16 C16 C 0 1 N N N 19.282 -12.043 -9.523 -3.192 -1.019 -0.896 C16 2CR 16 2CR C17 C17 C 0 1 N N R 20.675 -11.840 -8.994 -4.161 0.131 -0.612 C17 2CR 17 2CR C18 C18 C 0 1 N N N 20.687 -12.069 -7.514 -5.551 -0.233 -1.137 C18 2CR 18 2CR C19 C19 C 0 1 N N N 21.168 -10.444 -9.261 -3.667 1.398 -1.312 C19 2CR 19 2CR C20 C20 C 0 1 N N S 21.224 -10.124 -10.730 -3.343 2.466 -0.264 C20 2CR 20 2CR C21 C21 C 0 1 N N N 22.553 -10.523 -11.297 -4.614 3.246 0.079 C21 2CR 21 2CR C22 C22 C 0 1 N N N 21.005 -8.640 -10.853 -2.291 3.425 -0.823 C22 2CR 22 2CR C23 C23 C 0 1 N N S 21.208 -8.104 -12.237 -1.342 3.851 0.299 C23 2CR 23 2CR C24 C24 C 0 1 N N N 21.911 -6.791 -12.062 -1.204 5.375 0.299 C24 2CR 24 2CR C25 C25 C 0 1 N N S 19.933 -7.838 -12.985 0.032 3.215 0.074 C25 2CR 25 2CR C26 C26 C 0 1 N N N 18.763 -7.755 -12.069 0.633 2.811 1.422 C26 2CR 26 2CR C27 C27 C 0 1 N N N 17.532 -7.899 -12.873 1.783 1.864 1.195 C27 2CR 27 2CR O28 O1 O 0 1 N N N 17.553 -7.976 -14.046 2.660 2.156 0.417 O28 2CR 28 2CR O29 O2 O 0 1 N N N 16.311 -7.953 -12.169 1.834 0.696 1.857 O29 2CR 29 2CR C30 C28 C 0 1 N N N 14.794 -5.125 -11.339 5.658 -0.642 -0.735 C30 2CR 30 2CR O31 O3 O 0 1 N N N 14.231 -5.314 -10.265 6.627 -1.501 -1.089 O31 2CR 31 2CR O32 O4 O 0 1 N N N 15.764 -4.386 -11.488 5.863 0.549 -0.773 O32 2CR 32 2CR O33 O5 O 0 1 N N N 17.378 -15.174 -10.231 -2.243 -3.764 -1.773 O33 2CR 33 2CR O34 O6 O 0 1 N N N 19.651 -8.899 -13.850 0.893 4.157 -0.568 O34 2CR 34 2CR N35 N1 N 0 1 N N N 15.989 -13.229 -7.590 -2.624 -2.885 2.957 N35 2CR 35 2CR H1 H1 H 0 1 N N N 14.151 -7.409 -11.192 3.942 0.953 0.015 H1 2CR 36 2CR H2 H2 H 0 1 N N N 14.972 -5.621 -13.402 4.442 -1.855 0.543 H2 2CR 37 2CR H3 H3 H 0 1 N N N 12.966 -4.584 -13.695 4.333 -2.198 -2.204 H3 2CR 38 2CR H4 H4 H 0 1 N N N 12.537 -4.745 -11.958 3.018 -2.711 -1.102 H4 2CR 39 2CR H5 H5 H 0 1 N N N 11.118 -6.393 -12.571 3.246 -0.106 -2.709 H5 2CR 40 2CR H6 H6 H 0 1 N N N 11.789 -6.436 -14.236 1.849 -1.227 -2.597 H6 2CR 41 2CR H7 H7 H 0 1 N N N 12.266 -8.262 -12.069 1.363 -0.571 -0.331 H7 2CR 42 2CR H8 H8 H 0 1 N N N 12.956 -8.290 -13.727 1.870 0.987 -1.057 H8 2CR 43 2CR H9 H9 H 0 1 N N N 15.268 -7.951 -14.001 3.793 0.100 2.251 H9 2CR 44 2CR H10 H10 H 0 1 N N N 13.701 -9.183 -11.806 3.458 -2.257 1.762 H10 2CR 45 2CR H11 H11 H 0 1 N N N 13.953 -9.767 -13.485 2.130 -1.721 2.819 H11 2CR 46 2CR H12 H12 H 0 1 N N N 16.082 -10.873 -12.733 1.868 -2.121 -0.250 H12 2CR 47 2CR H14 H14 H 0 1 N N N 14.550 -10.762 -10.092 0.024 -2.270 2.180 H14 2CR 48 2CR H16 H16 H 0 1 N N N 16.788 -12.180 -11.708 -0.357 -2.823 -0.906 H16 2CR 49 2CR H17 H17 H 0 1 N N N 17.966 -13.573 -11.403 -3.444 -4.372 -0.206 H17 2CR 50 2CR H18 H18 H 0 1 N N N 18.743 -13.820 -8.483 -4.488 -2.543 -1.695 H18 2CR 51 2CR H19 H19 H 0 1 N N N 21.016 -14.089 -9.365 -4.388 -2.595 1.315 H19 2CR 52 2CR H20 H20 H 0 1 N N N 19.912 -15.395 -9.916 -5.275 -1.274 0.518 H20 2CR 53 2CR H21 H21 H 0 1 N N N 20.363 -14.067 -11.038 -5.742 -2.965 0.220 H21 2CR 54 2CR H22 H22 H 0 1 N N N 19.218 -11.654 -10.550 -2.375 -0.992 -0.175 H22 2CR 55 2CR H23 H23 H 0 1 N N N 18.564 -11.510 -8.883 -2.791 -0.915 -1.904 H23 2CR 56 2CR H24 H24 H 0 1 N N N 21.352 -12.560 -9.477 -4.212 0.305 0.463 H24 2CR 57 2CR H25 H25 H 0 1 N N N 21.706 -11.920 -7.128 -5.719 -1.303 -1.010 H25 2CR 58 2CR H26 H26 H 0 1 N N N 20.003 -11.358 -7.028 -6.306 0.322 -0.580 H26 2CR 59 2CR H27 H27 H 0 1 N N N 20.360 -13.097 -7.300 -5.619 0.023 -2.194 H27 2CR 60 2CR H28 H28 H 0 1 N N N 22.178 -10.340 -8.838 -2.770 1.170 -1.887 H28 2CR 61 2CR H29 H29 H 0 1 N N N 20.490 -9.730 -8.770 -4.443 1.770 -1.981 H29 2CR 62 2CR H30 H30 H 0 1 N N N 20.420 -10.661 -11.256 -2.957 1.987 0.635 H30 2CR 63 2CR H31 H31 H 0 1 N N N 22.685 -11.610 -11.193 -5.363 2.562 0.477 H31 2CR 64 2CR H32 H32 H 0 1 N N N 22.595 -10.248 -12.361 -4.383 4.006 0.825 H32 2CR 65 2CR H33 H33 H 0 1 N N N 23.355 -10.003 -10.752 -5.000 3.725 -0.821 H33 2CR 66 2CR H34 H34 H 0 1 N N N 21.709 -8.130 -10.178 -1.723 2.925 -1.609 H34 2CR 67 2CR H35 H35 H 0 1 N N N 19.973 -8.416 -10.544 -2.784 4.306 -1.236 H35 2CR 68 2CR H36 H36 H 0 1 N N N 21.842 -8.793 -12.815 -1.742 3.522 1.258 H36 2CR 69 2CR H37 H37 H 0 1 N N N 22.853 -6.949 -11.516 -2.183 5.828 0.459 H37 2CR 70 2CR H38 H38 H 0 1 N N N 22.128 -6.357 -13.049 -0.528 5.679 1.099 H38 2CR 71 2CR H39 H39 H 0 1 N N N 21.268 -6.104 -11.493 -0.804 5.704 -0.660 H39 2CR 72 2CR H40 H40 H 0 1 N N N 20.029 -6.895 -13.543 -0.075 2.332 -0.556 H40 2CR 73 2CR H41 H41 H 0 1 N N N 18.817 -8.562 -11.323 0.991 3.700 1.941 H41 2CR 74 2CR H42 H42 H 0 1 N N N 18.760 -6.782 -11.556 -0.129 2.319 2.026 H42 2CR 75 2CR H43 H43 H 0 1 N N N 14.661 -4.806 -9.588 7.471 -1.120 -1.367 H43 2CR 76 2CR H44 H44 H 0 1 N N N 18.084 -15.725 -10.549 -1.585 -4.469 -1.703 H44 2CR 77 2CR H45 H45 H 0 1 N N N 18.756 -8.826 -14.160 1.746 3.790 -0.838 H45 2CR 78 # # 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 2CR O28 C27 DOUB N N 1 2CR O34 C25 SING N N 2 2CR C4 C3 SING N N 3 2CR C4 C5 SING N N 4 2CR C25 C23 SING N N 5 2CR C25 C26 SING N N 6 2CR C6 C7 SING N N 7 2CR C6 C1 SING N N 8 2CR C6 O29 SING N N 9 2CR C27 O29 SING N N 10 2CR C27 C26 SING N N 11 2CR C3 C2 SING N N 12 2CR C5 C1 SING N N 13 2CR C7 C8 SING N N 14 2CR C2 C1 SING N N 15 2CR C2 C30 SING N N 16 2CR C23 C24 SING N N 17 2CR C23 C22 SING N N 18 2CR C8 C9 DOUB N E 19 2CR O32 C30 DOUB N N 20 2CR C30 O31 SING N N 21 2CR C21 C20 SING N N 22 2CR C9 C10 SING N N 23 2CR C22 C20 SING N N 24 2CR C10 C11 DOUB N E 25 2CR C20 C19 SING N N 26 2CR C13 O33 SING N N 27 2CR C13 C11 SING N N 28 2CR C13 C14 SING N N 29 2CR C15 C14 SING N N 30 2CR C11 C12 SING N N 31 2CR C16 C14 SING N N 32 2CR C16 C17 SING N N 33 2CR C19 C17 SING N N 34 2CR C17 C18 SING N N 35 2CR C12 N35 TRIP N N 36 2CR C1 H1 SING N N 37 2CR C2 H2 SING N N 38 2CR C3 H3 SING N N 39 2CR C3 H4 SING N N 40 2CR C4 H5 SING N N 41 2CR C4 H6 SING N N 42 2CR C5 H7 SING N N 43 2CR C5 H8 SING N N 44 2CR C6 H9 SING N N 45 2CR C7 H10 SING N N 46 2CR C7 H11 SING N N 47 2CR C8 H12 SING N N 48 2CR C9 H14 SING N N 49 2CR C10 H16 SING N N 50 2CR C13 H17 SING N N 51 2CR C14 H18 SING N N 52 2CR C15 H19 SING N N 53 2CR C15 H20 SING N N 54 2CR C15 H21 SING N N 55 2CR C16 H22 SING N N 56 2CR C16 H23 SING N N 57 2CR C17 H24 SING N N 58 2CR C18 H25 SING N N 59 2CR C18 H26 SING N N 60 2CR C18 H27 SING N N 61 2CR C19 H28 SING N N 62 2CR C19 H29 SING N N 63 2CR C20 H30 SING N N 64 2CR C21 H31 SING N N 65 2CR C21 H32 SING N N 66 2CR C21 H33 SING N N 67 2CR C22 H34 SING N N 68 2CR C22 H35 SING N N 69 2CR C23 H36 SING N N 70 2CR C24 H37 SING N N 71 2CR C24 H38 SING N N 72 2CR C24 H39 SING N N 73 2CR C25 H40 SING N N 74 2CR C26 H41 SING N N 75 2CR C26 H42 SING N N 76 2CR O31 H43 SING N N 77 2CR O33 H44 SING N N 78 2CR O34 H45 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 2CR SMILES ACDLabs 12.01 "O=C(O)C1CCCC1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C#N)=CC=CC2)C" 2CR InChI InChI 1.03 "InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8+/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1" 2CR InChIKey InChI 1.03 OJCKRNPLOZHAOU-RSXXJMTFSA-N 2CR SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)C(=C/C=C/C[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]2CCC[C@H]2C(O)=O)/C#N" 2CR SMILES CACTVS 3.385 "C[CH]1C[CH](C)C[CH](C)[CH](O)C(=CC=CC[CH](OC(=O)C[CH](O)[CH](C)C1)[CH]2CCC[CH]2C(O)=O)C#N" 2CR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C/C=C/C[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C" 2CR SMILES "OpenEye OEToolkits" 1.9.2 "CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)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 2CR "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid" 2CR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-9,11,13,15-tetramethyl-8,16-bis(oxidanyl)-18-oxidanylidene-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-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 2CR "Create component" 2014-03-19 RCSB 2CR "Modify descriptor" 2014-09-05 RCSB 2CR "Initial release" 2015-03-11 RCSB 2CR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2CR _pdbx_chem_comp_synonyms.name Borrelidin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##