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 
# 
