data_RRM # _chem_comp.id RRM _chem_comp.name "(2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H48 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-13 _chem_comp.pdbx_modified_date 2014-09-26 _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 544.719 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RRM _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 3WVS _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 RRM OBG OBG O 0 1 N N N 16.583 38.097 35.244 16.583 38.097 35.244 OBG RRM 1 RRM CAA CAA C 0 1 N N N 16.759 39.069 36.016 16.759 39.069 36.016 CAA RRM 2 RRM OBH OBH O 0 1 N N N 17.595 39.978 35.818 17.595 39.978 35.818 OBH RRM 3 RRM CAD CAD C 0 1 N N N 15.998 39.190 37.178 15.998 39.190 37.178 CAD RRM 4 RRM CAE CAE C 0 1 N N N 15.016 38.303 37.597 15.016 38.303 37.597 CAE RRM 5 RRM CAK CAK C 0 1 N N N 14.688 37.081 36.752 14.688 37.081 36.752 CAK RRM 6 RRM CAF CAF C 0 1 N N N 14.351 38.587 38.794 14.351 38.587 38.794 CAF RRM 7 RRM CAG CAG C 0 1 N N N 13.369 37.790 39.381 13.369 37.790 39.381 CAG RRM 8 RRM CAH CAH C 0 1 N N R 12.752 38.252 40.549 12.752 38.252 40.549 CAH RRM 9 RRM OBI OBI O 0 1 N N N 13.507 38.156 41.772 13.507 38.156 41.772 OBI RRM 10 RRM CAN CAN C 0 1 N N S 11.378 37.598 40.652 11.378 37.598 40.652 CAN RRM 11 RRM CAO CAO C 0 1 N N N 10.676 37.624 39.310 10.676 37.624 39.310 CAO RRM 12 RRM CAP CAP C 0 1 N N N 9.347 36.874 39.387 9.347 36.874 39.387 CAP RRM 13 RRM CAQ CAQ C 0 1 N N N 8.450 37.303 38.237 8.450 37.303 38.237 CAQ RRM 14 RRM CAR CAR C 0 1 N N N 7.322 36.295 38.011 7.322 36.295 38.011 CAR RRM 15 RRM CAM CAM C 0 1 N N N 11.533 36.165 41.125 11.533 36.165 41.125 CAM RRM 16 RRM CAL CAL C 0 1 N N N 12.253 36.172 42.469 12.253 36.172 42.469 CAL RRM 17 RRM CAJ CAJ C 0 1 N N S 13.615 36.877 42.402 13.615 36.877 42.402 CAJ RRM 18 RRM OBJ OBJ O 0 1 N N N 14.534 36.012 41.709 14.534 36.012 41.709 OBJ RRM 19 RRM CAS CAS C 0 1 N N N 14.133 37.097 43.823 14.133 37.097 43.823 CAS RRM 20 RRM CAW CAW C 0 1 N N N 15.529 37.722 43.779 15.529 37.722 43.779 CAW RRM 21 RRM CAV CAV C 0 1 N N S 16.500 36.844 42.980 16.500 36.844 42.980 CAV RRM 22 RRM CAX CAX C 0 1 N N N 17.839 37.564 42.798 17.839 37.564 42.798 CAX RRM 23 RRM CAU CAU C 0 1 N N R 15.908 36.441 41.619 15.908 36.441 41.619 CAU RRM 24 RRM CAY CAY C 0 1 N N N 16.597 35.225 40.963 16.597 35.225 40.963 CAY RRM 25 RRM CAZ CAZ C 0 1 N N N 16.054 34.960 39.693 16.054 34.960 39.693 CAZ RRM 26 RRM CBA CBA C 0 1 N N N 15.049 34.061 39.320 15.049 34.061 39.320 CBA RRM 27 RRM CAT CAT C 0 1 N N N 14.349 33.153 40.342 14.349 33.153 40.342 CAT RRM 28 RRM CBB CBB C 0 1 N N N 14.680 33.967 37.974 14.680 33.967 37.974 CBB RRM 29 RRM CBC CBC C 0 1 N N N 13.666 33.112 37.544 13.666 33.112 37.544 CBC RRM 30 RRM CBD CBD C 0 1 N N S 13.251 32.990 36.064 13.251 32.990 36.064 CBD RRM 31 RRM OBM OBM O 0 1 N N N 14.030 33.848 35.226 14.030 33.848 35.226 OBM RRM 32 RRM CBE CBE C 0 1 N N S 11.758 33.283 35.850 11.758 33.283 35.850 CBE RRM 33 RRM CAI CAI C 0 1 N N N 11.341 34.662 36.388 11.341 34.662 36.388 CAI RRM 34 RRM CBF CBF C 0 1 N N N 11.530 33.183 34.340 11.530 33.183 34.340 CBF RRM 35 RRM CAB CAB C 0 1 N N N 10.602 33.921 33.620 10.602 33.921 33.620 CAB RRM 36 RRM CAC CAC C 0 1 N N N 10.516 33.764 32.233 10.516 33.764 32.233 CAC RRM 37 RRM OBL OBL O 0 1 N N N 11.319 32.987 31.660 11.319 32.987 31.660 OBL RRM 38 RRM OBK OBK O 0 1 N N N 9.625 34.399 31.643 9.625 34.399 31.643 OBK RRM 39 RRM H1 H1 H 0 1 N N N 18.060 39.810 35.007 18.060 39.810 35.007 H1 RRM 40 RRM H2 H2 H 0 1 N N N 16.189 40.048 37.806 16.189 40.048 37.806 H2 RRM 41 RRM H3 H3 H 0 1 N N N 13.891 36.500 37.240 13.891 36.500 37.240 H3 RRM 42 RRM H4 H4 H 0 1 N N N 14.349 37.404 35.757 14.349 37.404 35.757 H4 RRM 43 RRM H5 H5 H 0 1 N N N 15.587 36.455 36.648 15.587 36.455 36.648 H5 RRM 44 RRM H6 H6 H 0 1 N N N 14.620 39.499 39.306 14.620 39.499 39.306 H6 RRM 45 RRM H7 H7 H 0 1 N N N 13.092 36.841 38.946 13.092 36.841 38.946 H7 RRM 46 RRM H8 H8 H 0 1 N N N 12.551 39.323 40.397 12.552 39.323 40.397 H8 RRM 47 RRM H9 H9 H 0 1 N N N 10.773 38.153 41.384 10.773 38.153 41.384 H9 RRM 48 RRM H10 H10 H 0 1 N N N 11.318 37.146 38.556 11.318 37.146 38.556 H10 RRM 49 RRM H11 H11 H 0 1 N N N 10.486 38.668 39.021 10.486 38.668 39.021 H11 RRM 50 RRM H12 H12 H 0 1 N N N 8.852 37.104 40.342 8.852 37.104 40.342 H12 RRM 51 RRM H13 H13 H 0 1 N N N 9.533 35.792 39.322 9.533 35.792 39.321 H13 RRM 52 RRM H14 H14 H 0 1 N N N 9.053 37.378 37.320 9.053 37.378 37.320 H14 RRM 53 RRM H15 H15 H 0 1 N N N 8.013 38.285 38.470 8.013 38.285 38.470 H15 RRM 54 RRM H16 H16 H 0 1 N N N 6.691 36.631 37.175 6.691 36.631 37.175 H16 RRM 55 RRM H17 H17 H 0 1 N N N 7.752 35.311 37.773 7.752 35.311 37.773 H17 RRM 56 RRM H18 H18 H 0 1 N N N 6.712 36.218 38.923 6.712 36.217 38.923 H18 RRM 57 RRM H19 H19 H 0 1 N N N 10.541 35.703 41.238 10.541 35.703 41.238 H19 RRM 58 RRM H20 H20 H 0 1 N N N 12.122 35.594 40.392 12.122 35.594 40.392 H20 RRM 59 RRM H21 H21 H 0 1 N N N 11.622 36.692 43.205 11.622 36.692 43.205 H21 RRM 60 RRM H22 H22 H 0 1 N N N 12.410 35.132 42.791 12.410 35.132 42.791 H22 RRM 61 RRM H23 H23 H 0 1 N N N 13.449 37.770 44.360 13.449 37.770 44.360 H23 RRM 62 RRM H24 H24 H 0 1 N N N 14.183 36.131 44.347 14.183 36.131 44.347 H24 RRM 63 RRM H25 H25 H 0 1 N N N 15.906 37.832 44.806 15.906 37.832 44.806 H25 RRM 64 RRM H26 H26 H 0 1 N N N 15.465 38.712 43.304 15.465 38.712 43.304 H26 RRM 65 RRM H27 H27 H 0 1 N N N 16.682 35.925 43.557 16.682 35.925 43.557 H27 RRM 66 RRM H28 H28 H 0 1 N N N 18.243 37.842 43.783 18.243 37.842 43.783 H28 RRM 67 RRM H29 H29 H 0 1 N N N 18.548 36.896 42.286 18.548 36.896 42.286 H29 RRM 68 RRM H30 H30 H 0 1 N N N 17.688 38.471 42.194 17.688 38.471 42.194 H30 RRM 69 RRM H31 H31 H 0 1 N N N 15.988 37.298 40.935 15.988 37.299 40.935 H31 RRM 70 RRM H32 H32 H 0 1 N N N 16.457 34.343 41.605 16.457 34.343 41.605 H32 RRM 71 RRM H33 H33 H 0 1 N N N 17.672 35.435 40.858 17.672 35.435 40.858 H33 RRM 72 RRM H34 H34 H 0 1 N N N 16.476 35.537 38.884 16.476 35.537 38.884 H34 RRM 73 RRM H35 H35 H 0 1 N N N 14.752 33.351 41.346 14.752 33.351 41.346 H35 RRM 74 RRM H36 H36 H 0 1 N N N 13.268 33.357 40.334 13.268 33.357 40.334 H36 RRM 75 RRM H37 H37 H 0 1 N N N 14.525 32.100 40.078 14.525 32.100 40.078 H37 RRM 76 RRM H38 H38 H 0 1 N N N 15.196 34.575 37.246 15.196 34.575 37.246 H38 RRM 77 RRM H39 H39 H 0 1 N N N 13.150 32.510 38.278 13.150 32.511 38.278 H39 RRM 78 RRM H40 H40 H 0 1 N N N 13.427 31.947 35.761 13.427 31.947 35.761 H40 RRM 79 RRM H41 H41 H 0 1 N N N 14.953 33.667 35.358 14.953 33.667 35.358 H41 RRM 80 RRM H42 H42 H 0 1 N N N 11.164 32.507 36.356 11.165 32.507 36.356 H42 RRM 81 RRM H43 H43 H 0 1 N N N 11.517 34.701 37.473 11.517 34.701 37.473 H43 RRM 82 RRM H44 H44 H 0 1 N N N 11.935 35.444 35.892 11.935 35.444 35.892 H44 RRM 83 RRM H45 H45 H 0 1 N N N 10.273 34.828 36.184 10.273 34.827 36.184 H45 RRM 84 RRM H46 H46 H 0 1 N N N 12.141 32.482 33.791 12.141 32.481 33.791 H46 RRM 85 RRM H47 H47 H 0 1 N N N 9.948 34.614 34.129 9.948 34.614 34.129 H47 RRM 86 RRM H48 H48 H 0 1 N N N 11.133 32.970 30.728 11.133 32.970 30.729 H48 RRM 87 # 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 RRM OBK CAC DOUB N N 1 RRM OBL CAC SING N N 2 RRM CAC CAB SING N N 3 RRM CAB CBF DOUB N E 4 RRM CBF CBE SING N N 5 RRM OBM CBD SING N N 6 RRM OBG CAA DOUB N N 7 RRM OBH CAA SING N N 8 RRM CBE CBD SING N N 9 RRM CBE CAI SING N N 10 RRM CAA CAD SING N N 11 RRM CBD CBC SING N N 12 RRM CAK CAE SING N N 13 RRM CAD CAE DOUB N E 14 RRM CBC CBB DOUB N E 15 RRM CAE CAF SING N N 16 RRM CBB CBA SING N N 17 RRM CAR CAQ SING N N 18 RRM CAQ CAP SING N N 19 RRM CAF CAG DOUB N E 20 RRM CAO CAP SING N N 21 RRM CAO CAN SING N N 22 RRM CBA CAZ DOUB N E 23 RRM CBA CAT SING N N 24 RRM CAG CAH SING N N 25 RRM CAZ CAY SING N N 26 RRM CAH CAN SING N N 27 RRM CAH OBI SING N N 28 RRM CAN CAM SING N N 29 RRM CAY CAU SING N N 30 RRM CAM CAL SING N N 31 RRM CAU OBJ SING N N 32 RRM CAU CAV SING N N 33 RRM OBJ CAJ SING N N 34 RRM OBI CAJ SING N N 35 RRM CAJ CAL SING N N 36 RRM CAJ CAS SING N N 37 RRM CAX CAV SING N N 38 RRM CAV CAW SING N N 39 RRM CAW CAS SING N N 40 RRM OBH H1 SING N N 41 RRM CAD H2 SING N N 42 RRM CAK H3 SING N N 43 RRM CAK H4 SING N N 44 RRM CAK H5 SING N N 45 RRM CAF H6 SING N N 46 RRM CAG H7 SING N N 47 RRM CAH H8 SING N N 48 RRM CAN H9 SING N N 49 RRM CAO H10 SING N N 50 RRM CAO H11 SING N N 51 RRM CAP H12 SING N N 52 RRM CAP H13 SING N N 53 RRM CAQ H14 SING N N 54 RRM CAQ H15 SING N N 55 RRM CAR H16 SING N N 56 RRM CAR H17 SING N N 57 RRM CAR H18 SING N N 58 RRM CAM H19 SING N N 59 RRM CAM H20 SING N N 60 RRM CAL H21 SING N N 61 RRM CAL H22 SING N N 62 RRM CAS H23 SING N N 63 RRM CAS H24 SING N N 64 RRM CAW H25 SING N N 65 RRM CAW H26 SING N N 66 RRM CAV H27 SING N N 67 RRM CAX H28 SING N N 68 RRM CAX H29 SING N N 69 RRM CAX H30 SING N N 70 RRM CAU H31 SING N N 71 RRM CAY H32 SING N N 72 RRM CAY H33 SING N N 73 RRM CAZ H34 SING N N 74 RRM CAT H35 SING N N 75 RRM CAT H36 SING N N 76 RRM CAT H37 SING N N 77 RRM CBB H38 SING N N 78 RRM CBC H39 SING N N 79 RRM CBD H40 SING N N 80 RRM OBM H41 SING N N 81 RRM CBE H42 SING N N 82 RRM CAI H43 SING N N 83 RRM CAI H44 SING N N 84 RRM CAI H45 SING N N 85 RRM CBF H46 SING N N 86 RRM CAB H47 SING N N 87 RRM OBL H48 SING N N 88 # 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 RRM SMILES ACDLabs 12.01 "O=C(O)\C=C\C(C)C(O)/C=C/C(=C/CC2OC1(OC(\C=C\C(=C\C(=O)O)C)C(CC1)CCCC)CCC2C)C" RRM InChI InChI 1.03 ;InChI=1S/C32H48O7/c1-6-7-8-26-18-20-32(39-29(26)15-11-23(3)21-31(36)37)19-17-25(5)28(38-32)14-10-22(2)9-13-27(33)24(4)12-16-30(34)35/h9-13,15-16,21,24-29,33H,6-8,14,17-20H2,1-5H3,(H,34,35)(H,36,37)/b13-9+,15-11+,16-12+,22-10+,23-21+/t24-,25-,26-,27-,28+,29-,32-/m0/s1 ; RRM InChIKey InChI 1.03 YEZCSKCHOPBNCC-OXNFKLAGSA-N RRM SMILES_CANONICAL CACTVS 3.385 "CCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(O)=O)O2)O[C@H]1/C=C/C(C)=C/C(O)=O" RRM SMILES CACTVS 3.385 "CCCC[CH]1CC[C]2(CC[CH](C)[CH](CC=C(C)C=C[CH](O)[CH](C)C=CC(O)=O)O2)O[CH]1C=CC(C)=CC(O)=O" RRM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@H]1CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C" RRM SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC1CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)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 RRM "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid" RRM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8R,9S)-3-butyl-9-methyl-2-[(1E,3E)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic 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 RRM "Create component" 2014-06-13 PDBJ RRM "Initial release" 2014-10-01 RCSB #