data_B9P
# 
_chem_comp.id                                    B9P 
_chem_comp.name                                  1-biotinylpyrene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H24 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-15 
_chem_comp.pdbx_modified_date                    2016-10-07 
_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                        428.546 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B9P 
_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        5IRU 
_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 
B9P O11 O1  O 0 1 N N N 13.123 14.958 3.507 -0.871 -1.218 0.562  O11 B9P 1  
B9P C11 C1  C 0 1 N N N 14.116 14.820 2.836 -0.968 -0.022 0.422  C11 B9P 2  
B9P C10 C2  C 0 1 N N N 14.501 13.433 2.360 0.270  0.838  0.405  C10 B9P 3  
B9P C9  C3  C 0 1 N N N 13.374 12.413 2.575 1.507  -0.045 0.584  C9  B9P 4  
B9P C8  C4  C 0 1 N N N 13.358 11.831 3.986 2.763  0.828  0.567  C8  B9P 5  
B9P C7  C5  C 0 1 N N N 12.089 11.033 4.381 4.000  -0.055 0.746  C7  B9P 6  
B9P C2  C6  C 0 1 N N S 12.276 10.313 5.740 5.256  0.818  0.729  C2  B9P 7  
B9P S1  S1  S 0 1 N N N 13.080 8.711  5.465 5.590  1.448  -0.967 S1  B9P 8  
B9P C6  C7  C 0 1 N N N 12.660 8.222  7.150 7.404  1.613  -0.715 C6  B9P 9  
B9P C5  C8  C 0 1 N N R 11.309 8.777  7.478 7.728  0.426  0.213  C5  B9P 10 
B9P N1  N1  N 0 1 N N N 10.249 7.860  7.182 8.062  -0.751 -0.604 N1  B9P 11 
B9P C4  C9  C 0 1 N N S 10.997 9.976  6.545 6.511  -0.024 1.031  C4  B9P 12 
B9P N2  N2  N 0 1 N N N 9.904  9.473  5.730 6.281  -1.410 0.594  N2  B9P 13 
B9P C3  C10 C 0 1 N N N 9.457  8.287  6.174 7.198  -1.737 -0.326 C3  B9P 14 
B9P O3  O2  O 0 1 N N N 8.459  7.709  5.760 7.242  -2.828 -0.860 O3  B9P 15 
B9P C1  C11 C 0 1 Y N N 14.873 16.056 2.424 -2.296 0.595  0.261  C1  B9P 16 
B9P C16 C12 C 0 1 Y N N 14.248 16.975 1.615 -2.401 2.059  0.232  C16 B9P 17 
B9P C15 C13 C 0 1 Y N N 14.879 18.147 1.237 -3.549 2.688  0.092  C15 B9P 18 
B9P C14 C14 C 0 1 Y N N 16.151 18.444 1.671 -4.790 1.906  -0.045 C14 B9P 19 
B9P C30 C15 C 0 1 Y N N 16.758 19.643 1.254 -5.967 2.466  -0.188 C30 B9P 20 
B9P C31 C16 C 0 1 Y N N 18.049 19.952 1.688 -7.175 1.624  -0.319 C31 B9P 21 
B9P C32 C17 C 0 1 Y N N 18.710 19.047 2.531 -7.070 0.317  -0.292 C32 B9P 22 
B9P C19 C18 C 0 1 Y N N 19.999 19.349 2.980 -8.235 -0.577 -0.417 C19 B9P 23 
B9P C18 C19 C 0 1 Y N N 20.651 18.454 3.820 -8.055 -1.880 -0.382 C18 B9P 24 
B9P C17 C20 C 0 1 Y N N 20.004 17.279 4.202 -6.732 -2.496 -0.221 C17 B9P 25 
B9P C34 C21 C 0 1 Y N N 18.726 16.953 3.774 -5.640 -1.777 -0.101 C34 B9P 26 
B9P C33 C22 C 0 1 Y N N 18.077 17.846 2.939 -5.744 -0.307 -0.131 C33 B9P 27 
B9P C13 C23 C 0 1 Y N N 16.792 17.527 2.519 -4.677 0.436  -0.015 C13 B9P 28 
B9P C35 C24 C 0 1 Y N N 18.124 15.760 4.181 -4.315 -2.400 0.060  C35 B9P 29 
B9P C36 C25 C 0 1 Y N N 16.849 15.425 3.764 -3.237 -1.649 0.178  C36 B9P 30 
B9P C12 C26 C 0 1 Y N N 16.177 16.325 2.937 -3.348 -0.181 0.142  C12 B9P 31 
B9P H1  H1  H 0 1 N N N 15.390 13.101 2.917 0.334  1.364  -0.547 H1  B9P 32 
B9P H2  H2  H 0 1 N N N 14.737 13.480 1.287 0.220  1.562  1.218  H2  B9P 33 
B9P H3  H3  H 0 1 N N N 12.411 12.911 2.390 1.443  -0.571 1.536  H3  B9P 34 
B9P H4  H4  H 0 1 N N N 13.505 11.590 1.858 1.556  -0.770 -0.229 H4  B9P 35 
B9P H5  H5  H 0 1 N N N 14.222 11.157 4.081 2.827  1.354  -0.385 H5  B9P 36 
B9P H6  H6  H 0 1 N N N 13.464 12.665 4.695 2.713  1.552  1.380  H6  B9P 37 
B9P H7  H7  H 0 1 N N N 11.239 11.727 4.457 3.936  -0.581 1.698  H7  B9P 38 
B9P H8  H8  H 0 1 N N N 11.881 10.283 3.604 4.050  -0.779 -0.067 H8  B9P 39 
B9P H9  H9  H 0 1 N N N 12.960 10.900 6.371 5.163  1.641  1.438  H9  B9P 40 
B9P H10 H10 H 0 1 N N N 12.639 7.125  7.225 7.936  1.519  -1.662 H10 B9P 41 
B9P H11 H11 H 0 1 N N N 13.407 8.623  7.851 7.643  2.559  -0.230 H11 B9P 42 
B9P H12 H12 H 0 1 N N N 11.274 9.105  8.527 8.559  0.677  0.871  H12 B9P 43 
B9P H13 H13 H 0 1 N N N 10.110 6.997  7.669 8.791  -0.805 -1.242 H13 B9P 44 
B9P H14 H14 H 0 1 N N N 10.686 10.846 7.141 6.740  0.008  2.096  H14 B9P 45 
B9P H15 H15 H 0 1 N N N 9.530  9.952  4.935 5.578  -1.994 0.920  H15 B9P 46 
B9P H16 H16 H 0 1 N N N 13.245 16.778 1.268 -1.499 2.645  0.331  H16 B9P 47 
B9P H17 H17 H 0 1 N N N 14.364 18.841 0.590 -3.580 3.768  0.076  H17 B9P 48 
B9P H18 H18 H 0 1 N N N 16.228 20.321 0.601 -6.054 3.542  -0.209 H18 B9P 49 
B9P H19 H19 H 0 1 N N N 18.529 20.870 1.381 -8.145 2.086  -0.437 H19 B9P 50 
B9P H20 H20 H 0 1 N N N 20.482 20.266 2.678 -9.227 -0.166 -0.537 H20 B9P 51 
B9P H21 H21 H 0 1 N N N 21.649 18.666 4.174 -8.917 -2.523 -0.475 H21 B9P 52 
B9P H22 H22 H 0 1 N N N 20.520 16.594 4.859 -6.655 -3.573 -0.199 H22 B9P 53 
B9P H23 H23 H 0 1 N N N 18.663 15.088 4.832 -4.226 -3.476 0.083  H23 B9P 54 
B9P H24 H24 H 0 1 N N N 16.388 14.497 4.069 -2.269 -2.112 0.297  H24 B9P 55 
# 
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 
B9P C15 C16 DOUB Y N 1  
B9P C15 C14 SING Y N 2  
B9P C30 C14 DOUB Y N 3  
B9P C30 C31 SING Y N 4  
B9P C16 C1  SING Y N 5  
B9P C14 C13 SING Y N 6  
B9P C31 C32 DOUB Y N 7  
B9P C10 C9  SING N N 8  
B9P C10 C11 SING N N 9  
B9P C1  C11 SING N N 10 
B9P C1  C12 DOUB Y N 11 
B9P C13 C12 SING Y N 12 
B9P C13 C33 DOUB Y N 13 
B9P C32 C33 SING Y N 14 
B9P C32 C19 SING Y N 15 
B9P C9  C8  SING N N 16 
B9P C11 O11 DOUB N N 17 
B9P C12 C36 SING Y N 18 
B9P C33 C34 SING Y N 19 
B9P C19 C18 DOUB Y N 20 
B9P C36 C35 DOUB Y N 21 
B9P C34 C35 SING Y N 22 
B9P C34 C17 DOUB Y N 23 
B9P C18 C17 SING Y N 24 
B9P C8  C7  SING N N 25 
B9P C7  C2  SING N N 26 
B9P S1  C2  SING N N 27 
B9P S1  C6  SING N N 28 
B9P N2  C3  SING N N 29 
B9P N2  C4  SING N N 30 
B9P C2  C4  SING N N 31 
B9P O3  C3  DOUB N N 32 
B9P C3  N1  SING N N 33 
B9P C4  C5  SING N N 34 
B9P C6  C5  SING N N 35 
B9P N1  C5  SING N N 36 
B9P C10 H1  SING N N 37 
B9P C10 H2  SING N N 38 
B9P C9  H3  SING N N 39 
B9P C9  H4  SING N N 40 
B9P C8  H5  SING N N 41 
B9P C8  H6  SING N N 42 
B9P C7  H7  SING N N 43 
B9P C7  H8  SING N N 44 
B9P C2  H9  SING N N 45 
B9P C6  H10 SING N N 46 
B9P C6  H11 SING N N 47 
B9P C5  H12 SING N N 48 
B9P N1  H13 SING N N 49 
B9P C4  H14 SING N N 50 
B9P N2  H15 SING N N 51 
B9P C16 H16 SING N N 52 
B9P C15 H17 SING N N 53 
B9P C30 H18 SING N N 54 
B9P C31 H19 SING N N 55 
B9P C19 H20 SING N N 56 
B9P C18 H21 SING N N 57 
B9P C17 H22 SING N N 58 
B9P C35 H23 SING N N 59 
B9P C36 H24 SING N N 60 
# 
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 
B9P SMILES           ACDLabs              12.01 "O=C(CCCCC1C2C(CS1)NC(N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5"                                                                                                                                       
B9P InChI            InChI                1.03  "InChI=1S/C26H24N2O2S/c29-21(6-1-2-7-22-25-20(14-31-22)27-26(30)28-25)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h3-5,8-13,20,22,25H,1-2,6-7,14H2,(H2,27,28,30)/t20-,22-,25-/m0/s1" 
B9P InChIKey         InChI                1.03  AKVNOAJJWXUFFK-XTJBDQBJSA-N                                                                                                                                                                     
B9P SMILES_CANONICAL CACTVS               3.385 "O=C1N[C@H]2CS[C@@H](CCCCC(=O)c3ccc4ccc5cccc6ccc3c4c56)[C@H]2N1"                                                                                                                                
B9P SMILES           CACTVS               3.385 "O=C1N[CH]2CS[CH](CCCCC(=O)c3ccc4ccc5cccc6ccc3c4c56)[CH]2N1"                                                                                                                                    
B9P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6"                                                                                                                          
B9P SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCCC5C6C(CS5)NC(=O)N6"                                                                                                                                       
# 
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 
B9P "SYSTEMATIC NAME" ACDLabs              12.01 "(3aS,4S,6aR)-4-[5-oxo-5-(pyren-1-yl)pentyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one"                                     
B9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{a}~{S},4~{S},6~{a}~{R})-4-(5-oxidanylidene-5-pyren-1-yl-pentyl)-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B9P "Create component" 2016-03-15 EBI  
B9P "Initial release"  2016-10-12 RCSB 
# 
