data_8SK
# 
_chem_comp.id                                    8SK 
_chem_comp.name                                  "benzo[a]pyren-3-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H12 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-02 
_chem_comp.pdbx_modified_date                    2017-06-23 
_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                        268.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8SK 
_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        5NBW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
8SK CAM C1  C 0 1 Y N N 13.150 -32.084 4.488  0.752  2.526  0.006  CAM 8SK 1  
8SK CAN C2  C 0 1 Y N N 13.052 -33.306 3.815  2.044  2.128  0.010  CAN 8SK 2  
8SK CAF C3  C 0 1 Y N N 12.418 -34.404 4.433  2.397  0.713  0.009  CAF 8SK 3  
8SK CAC C4  C 0 1 Y N N 11.891 -34.259 5.736  1.383  -0.270 0.005  CAC 8SK 4  
8SK CAB C5  C 0 1 Y N N 12.003 -33.028 6.436  0.030  0.113  0.002  CAB 8SK 5  
8SK CAE C6  C 0 1 Y N N 12.642 -31.945 5.799  -0.323 1.533  0.002  CAE 8SK 6  
8SK CAJ C7  C 0 1 Y N N 12.766 -30.723 6.467  -1.656 1.910  0.004  CAJ 8SK 7  
8SK CAI C8  C 0 1 Y N N 12.264 -30.558 7.762  -2.676 0.946  0.001  CAI 8SK 8  
8SK CAS C9  C 0 1 Y N N 12.403 -29.303 8.385  -4.028 1.346  0.003  CAS 8SK 9  
8SK CAU C10 C 0 1 Y N N 11.927 -29.115 9.688  -5.012 0.407  -0.000 CAU 8SK 10 
8SK CAT C11 C 0 1 Y N N 11.301 -30.186 10.351 -4.707 -0.951 -0.006 CAT 8SK 11 
8SK CAR C12 C 0 1 Y N N 11.132 -31.433 9.737  -3.412 -1.376 -0.009 CAR 8SK 12 
8SK CAH C13 C 0 1 Y N N 11.622 -31.644 8.426  -2.371 -0.439 -0.005 CAH 8SK 13 
8SK CAD C14 C 0 1 Y N N 11.486 -32.890 7.764  -0.975 -0.871 -0.003 CAD 8SK 14 
8SK CAK C15 C 0 1 Y N N 10.848 -34.000 8.371  -0.619 -2.232 -0.005 CAK 8SK 15 
8SK CAO C16 C 0 1 Y N N 10.733 -35.217 7.679  0.685  -2.609 -0.003 CAO 8SK 16 
8SK CAG C17 C 0 1 Y N N 11.259 -35.351 6.359  1.716  -1.644 0.004  CAG 8SK 17 
8SK CAP C18 C 0 1 Y N N 11.160 -36.566 5.657  3.067  -2.016 0.007  CAP 8SK 18 
8SK CAQ C19 C 0 1 Y N N 11.676 -36.722 4.370  4.050  -1.052 0.012  CAQ 8SK 19 
8SK CAL C20 C 0 1 Y N N 12.301 -35.642 3.756  3.737  0.301  0.013  CAL 8SK 20 
8SK OAA O1  O 0 1 N N N 12.796 -35.801 2.505  4.731  1.227  0.017  OAA 8SK 21 
8SK H1  H1  H 0 1 N N N 13.617 -31.240 4.002  0.512  3.579  0.011  H1  8SK 22 
8SK H2  H2  H 0 1 N N N 13.462 -33.409 2.821  2.828  2.871  0.012  H2  8SK 23 
8SK H3  H3  H 0 1 N N N 13.256 -29.895 5.976  -1.914 2.959  0.008  H3  8SK 24 
8SK H4  H4  H 0 1 N N N 12.876 -28.487 7.859  -4.281 2.396  0.008  H4  8SK 25 
8SK H5  H5  H 0 1 N N N 12.039 -28.159 10.178 -6.046 0.720  0.002  H5  8SK 26 
8SK H6  H6  H 0 1 N N N 10.942 -30.043 11.359 -5.506 -1.678 -0.009 H6  8SK 27 
8SK H7  H7  H 0 1 N N N 10.629 -32.232 10.262 -3.188 -2.433 -0.013 H7  8SK 28 
8SK H8  H8  H 0 1 N N N 10.448 -33.910 9.370  -1.392 -2.986 -0.009 H8  8SK 29 
8SK H9  H9  H 0 1 N N N 10.243 -36.057 8.149  0.937  -3.659 -0.004 H9  8SK 30 
8SK H10 H10 H 0 1 N N N 10.669 -37.404 6.129  3.338  -3.062 0.007  H10 8SK 31 
8SK H11 H11 H 0 1 N N N 11.591 -37.669 3.858  5.087  -1.355 0.015  H11 8SK 32 
8SK H12 H12 H 0 1 N N N 13.191 -34.987 2.215  5.022  1.496  -0.865 H12 8SK 33 
# 
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 
8SK OAA CAL SING N N 1  
8SK CAL CAQ DOUB Y N 2  
8SK CAL CAF SING Y N 3  
8SK CAN CAF DOUB Y N 4  
8SK CAN CAM SING Y N 5  
8SK CAQ CAP SING Y N 6  
8SK CAF CAC SING Y N 7  
8SK CAM CAE DOUB Y N 8  
8SK CAP CAG DOUB Y N 9  
8SK CAC CAG SING Y N 10 
8SK CAC CAB DOUB Y N 11 
8SK CAE CAB SING Y N 12 
8SK CAE CAJ SING Y N 13 
8SK CAG CAO SING Y N 14 
8SK CAB CAD SING Y N 15 
8SK CAJ CAI DOUB Y N 16 
8SK CAO CAK DOUB Y N 17 
8SK CAI CAS SING Y N 18 
8SK CAI CAH SING Y N 19 
8SK CAD CAK SING Y N 20 
8SK CAD CAH DOUB Y N 21 
8SK CAS CAU DOUB Y N 22 
8SK CAH CAR SING Y N 23 
8SK CAU CAT SING Y N 24 
8SK CAR CAT DOUB Y N 25 
8SK CAM H1  SING N N 26 
8SK CAN H2  SING N N 27 
8SK CAJ H3  SING N N 28 
8SK CAS H4  SING N N 29 
8SK CAU H5  SING N N 30 
8SK CAT H6  SING N N 31 
8SK CAR H7  SING N N 32 
8SK CAK H8  SING N N 33 
8SK CAO H9  SING N N 34 
8SK CAP H10 SING N N 35 
8SK CAQ H11 SING N N 36 
8SK OAA H12 SING N N 37 
# 
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 
8SK InChI            InChI                1.03  "InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H" 
8SK InChIKey         InChI                1.03  SPUUWWRWIAEPDB-UHFFFAOYSA-N                                                                        
8SK SMILES_CANONICAL CACTVS               3.385 Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35                                                                    
8SK SMILES           CACTVS               3.385 Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35                                                                    
8SK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc3ccc4c(ccc5c4c3c2cc5)O"                                                              
8SK SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc3ccc4c(ccc5c4c3c2cc5)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 
8SK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "benzo[a]pyren-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8SK "Create component" 2017-03-02 EBI  
8SK "Initial release"  2017-06-28 RCSB 
# 
