data_9BR # _chem_comp.id 9BR _chem_comp.name "3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 Cl O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-08 _chem_comp.pdbx_modified_date 2018-09-21 _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 390.943 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9BR _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 5ZF9 _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 9BR CAA C1 C 0 1 N N N -5.674 33.097 -0.730 9.433 1.316 0.467 CAA 9BR 1 9BR CAS C2 C 0 1 N N N -7.036 32.420 -0.531 7.964 1.112 0.195 CAS 9BR 2 9BR CAB C3 C 0 1 N N N -7.514 32.168 0.902 7.431 1.253 -1.207 CAB 9BR 3 9BR CAK C4 C 0 1 N N N -7.803 32.065 -1.643 7.152 0.811 1.178 CAK 9BR 4 9BR CAN C5 C 0 1 N N N -9.056 31.441 -1.697 5.684 0.607 0.905 CAN 9BR 5 9BR CAQ C6 C 0 1 N N N -9.602 31.357 -3.134 5.255 -0.767 1.426 CAQ 9BR 6 9BR CAT C7 C 0 1 N N N -10.013 32.719 -3.698 3.787 -0.971 1.154 CAT 9BR 7 9BR CAC C8 C 0 1 N N N -11.256 33.441 -3.133 2.760 -0.444 2.123 CAC 9BR 8 9BR CAL C9 C 0 1 N N N -9.255 33.296 -4.717 3.403 -1.607 0.075 CAL 9BR 9 9BR CAO C10 C 0 1 N N N -9.499 34.491 -5.415 1.937 -1.705 -0.261 CAO 9BR 10 9BR CAR C11 C 0 1 N N N -8.645 35.695 -5.002 1.702 -1.177 -1.677 CAR 9BR 11 9BR CAU C12 C 0 1 N N N -7.145 35.485 -5.241 0.236 -1.275 -2.012 CAU 9BR 12 9BR CAD C13 C 0 1 N N N -6.614 35.139 -6.648 -0.329 -2.562 -2.555 CAD 9BR 13 9BR CAM C14 C 0 1 N N N -6.284 35.682 -4.167 -0.548 -0.241 -1.832 CAM 9BR 14 9BR CAP C15 C 0 1 N N N -4.879 35.546 -4.181 -1.988 -0.301 -2.272 CAP 9BR 15 9BR CBA C16 C 0 1 Y N N -4.154 36.781 -3.610 -2.883 0.053 -1.112 CBA 9BR 16 9BR CAX C17 C 0 1 Y N N -4.254 37.114 -2.259 -3.246 1.370 -0.894 CAX 9BR 17 9BR OAH O1 O 0 1 N N N -5.008 36.320 -1.448 -2.799 2.347 -1.723 OAH 9BR 18 9BR CAZ C18 C 0 1 Y N N -3.597 38.228 -1.711 -4.082 1.691 0.191 CAZ 9BR 19 9BR CAJ C19 C 0 1 N N N -3.736 38.520 -0.220 -4.474 3.081 0.432 CAJ 9BR 20 9BR OAF O2 O 0 1 N N N -4.301 37.703 0.502 -4.078 3.960 -0.305 OAF 9BR 21 9BR CAV C20 C 0 1 Y N N -2.803 39.040 -2.523 -4.537 0.673 1.040 CAV 9BR 22 9BR CAE C21 C 0 1 N N N -2.065 40.274 -1.954 -5.433 1.009 2.205 CAE 9BR 23 9BR CAY C22 C 0 1 Y N N -2.698 38.719 -3.873 -4.170 -0.622 0.813 CAY 9BR 24 9BR CLA CL1 CL 0 0 N N N -1.711 39.700 -4.898 -4.739 -1.878 1.869 CLA 9BR 25 9BR CAW C23 C 0 1 Y N N -3.365 37.618 -4.417 -3.347 -0.943 -0.264 CAW 9BR 26 9BR OAG O3 O 0 1 N N N -3.218 37.355 -5.744 -2.990 -2.234 -0.480 OAG 9BR 27 9BR H1 H1 H 0 1 N N N -5.219 33.301 0.250 9.617 2.365 0.698 H1 9BR 28 9BR H2 H2 H 0 1 N N N -5.016 32.433 -1.309 9.734 0.699 1.314 H2 9BR 29 9BR H3 H3 H 0 1 N N N -5.811 34.043 -1.274 10.008 1.031 -0.414 H3 9BR 30 9BR H4 H4 H 0 1 N N N -6.753 32.526 1.611 8.249 1.504 -1.883 H4 9BR 31 9BR H5 H5 H 0 1 N N N -8.457 32.707 1.074 6.977 0.313 -1.520 H5 9BR 32 9BR H6 H6 H 0 1 N N N -7.675 31.090 1.050 6.683 2.045 -1.233 H6 9BR 33 9BR H7 H7 H 0 1 N N N -7.366 32.307 -2.601 7.534 0.710 2.183 H7 9BR 34 9BR H8 H8 H 0 1 N N N -9.764 32.015 -1.082 5.109 1.383 1.411 H8 9BR 35 9BR H9 H9 H 0 1 N N N -8.962 30.422 -1.294 5.502 0.661 -0.168 H9 9BR 36 9BR H10 H10 H 0 1 N N N -10.482 30.697 -3.137 5.830 -1.543 0.920 H10 9BR 37 9BR H11 H11 H 0 1 N N N -8.821 30.931 -3.781 5.437 -0.822 2.499 H11 9BR 38 9BR H12 H12 H 0 1 N N N -11.711 32.825 -2.343 3.264 -0.028 2.996 H12 9BR 39 9BR H13 H13 H 0 1 N N N -10.956 34.413 -2.714 2.170 0.335 1.639 H13 9BR 40 9BR H14 H14 H 0 1 N N N -11.986 33.600 -3.940 2.104 -1.256 2.435 H14 9BR 41 9BR H15 H15 H 0 1 N N N -8.366 32.755 -5.007 4.137 -2.061 -0.574 H15 9BR 42 9BR H16 H16 H 0 1 N N N -10.555 34.760 -5.264 1.620 -2.747 -0.204 H16 9BR 43 9BR H17 H17 H 0 1 N N N -9.318 34.300 -6.483 1.361 -1.111 0.449 H17 9BR 44 9BR H18 H18 H 0 1 N N N -8.972 36.570 -5.582 2.018 -0.135 -1.733 H18 9BR 45 9BR H19 H19 H 0 1 N N N -8.805 35.885 -3.930 2.277 -1.770 -2.387 H19 9BR 46 9BR H20 H20 H 0 1 N N N -5.520 35.029 -6.611 0.448 -3.327 -2.556 H20 9BR 47 9BR H21 H21 H 0 1 N N N -7.066 34.196 -6.988 -1.159 -2.888 -1.928 H21 9BR 48 9BR H22 H22 H 0 1 N N N -6.878 35.945 -7.348 -0.683 -2.403 -3.573 H22 9BR 49 9BR H23 H23 H 0 1 N N N -6.735 35.968 -3.228 -0.162 0.656 -1.369 H23 9BR 50 9BR H24 H24 H 0 1 N N N -4.605 34.668 -3.578 -2.150 0.407 -3.085 H24 9BR 51 9BR H25 H25 H 0 1 N N N -4.551 35.395 -5.220 -2.221 -1.309 -2.616 H25 9BR 52 9BR H26 H26 H 0 1 N N N -4.937 36.624 -0.551 -3.380 2.519 -2.477 H26 9BR 53 9BR H27 H27 H 0 1 N N N -3.342 39.435 0.196 -5.116 3.325 1.266 H27 9BR 54 9BR H28 H28 H 0 1 N N N -2.716 41.158 -2.028 -6.475 0.960 1.887 H28 9BR 55 9BR H29 H29 H 0 1 N N N -1.810 40.094 -0.899 -5.265 0.294 3.010 H29 9BR 56 9BR H30 H30 H 0 1 N N N -1.144 40.448 -2.530 -5.208 2.015 2.559 H30 9BR 57 9BR H31 H31 H 0 1 N N N -3.724 36.584 -5.972 -3.598 -2.720 -1.053 H31 9BR 58 # 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 9BR CAD CAU SING N N 1 9BR OAG CAW SING N N 2 9BR CAO CAR SING N N 3 9BR CAO CAL SING N N 4 9BR CAU CAR SING N N 5 9BR CAU CAM DOUB N E 6 9BR CLA CAY SING N N 7 9BR CAL CAT DOUB N E 8 9BR CAW CAY DOUB Y N 9 9BR CAW CBA SING Y N 10 9BR CAP CAM SING N N 11 9BR CAP CBA SING N N 12 9BR CAY CAV SING Y N 13 9BR CAT CAQ SING N N 14 9BR CAT CAC SING N N 15 9BR CBA CAX DOUB Y N 16 9BR CAQ CAN SING N N 17 9BR CAV CAE SING N N 18 9BR CAV CAZ DOUB Y N 19 9BR CAX CAZ SING Y N 20 9BR CAX OAH SING N N 21 9BR CAZ CAJ SING N N 22 9BR CAN CAK SING N N 23 9BR CAK CAS DOUB N N 24 9BR CAA CAS SING N N 25 9BR CAS CAB SING N N 26 9BR CAJ OAF DOUB N N 27 9BR CAA H1 SING N N 28 9BR CAA H2 SING N N 29 9BR CAA H3 SING N N 30 9BR CAB H4 SING N N 31 9BR CAB H5 SING N N 32 9BR CAB H6 SING N N 33 9BR CAK H7 SING N N 34 9BR CAN H8 SING N N 35 9BR CAN H9 SING N N 36 9BR CAQ H10 SING N N 37 9BR CAQ H11 SING N N 38 9BR CAC H12 SING N N 39 9BR CAC H13 SING N N 40 9BR CAC H14 SING N N 41 9BR CAL H15 SING N N 42 9BR CAO H16 SING N N 43 9BR CAO H17 SING N N 44 9BR CAR H18 SING N N 45 9BR CAR H19 SING N N 46 9BR CAD H20 SING N N 47 9BR CAD H21 SING N N 48 9BR CAD H22 SING N N 49 9BR CAM H23 SING N N 50 9BR CAP H24 SING N N 51 9BR CAP H25 SING N N 52 9BR OAH H26 SING N N 53 9BR CAJ H27 SING N N 54 9BR CAE H28 SING N N 55 9BR CAE H29 SING N N 56 9BR CAE H30 SING N N 57 9BR OAG H31 SING N N 58 # 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 9BR SMILES ACDLabs 12.01 "CC(C)=[C@H]CCC(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C" 9BR InChI InChI 1.03 "InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+" 9BR InChIKey InChI 1.03 MHWOMRMBQGSTFS-JTCWOHKRSA-N 9BR SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O" 9BR SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O" 9BR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C=O" 9BR SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)CCC=C(C)C)O)C=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 9BR "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde" 9BR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-chloranyl-2-methyl-4,6-bis(oxidanyl)-5-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9BR "Create component" 2018-03-08 PDBJ 9BR "Initial release" 2018-09-26 RCSB #