data_B4F
# 
_chem_comp.id                                    B4F 
_chem_comp.name                                  biotin-4-fluorescein 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H32 N4 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-09 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        644.694 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B4F 
_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        4bx7 
_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 
B4F O1  O7  O 0 1 N N N 47.696 54.443 19.393 -12.124 -3.240 -1.573 O1  B4F 1  
B4F C1  C31 C 0 1 N N N 47.661 53.371 19.995 -12.260 -2.061 -1.308 C1  B4F 2  
B4F N1  N2  N 0 1 N N N 46.907 52.310 19.657 -13.277 -1.590 -0.572 N1  B4F 3  
B4F N2  N3  N 0 1 N N N 48.368 53.074 21.109 -11.405 -1.116 -1.719 N2  B4F 4  
B4F C2  C32 C 0 1 N N S 48.057 51.758 21.639 -11.862 0.193  -1.226 C2  B4F 5  
B4F C3  C30 C 0 1 N N R 47.108 51.170 20.543 -13.140 -0.131 -0.443 C3  B4F 6  
B4F C4  C29 C 0 1 N N N 47.813 50.007 19.833 -13.020 0.237  1.049  C4  B4F 7  
B4F S1  S   S 0 1 N N N 49.585 50.152 20.171 -11.204 0.185  1.334  S1  B4F 8  
B4F C5  C28 C 0 1 N N S 49.226 50.781 21.840 -10.769 0.808  -0.331 C5  B4F 9  
B4F C6  C27 C 0 1 N N N 50.451 51.387 22.505 -9.383  0.309  -0.746 C6  B4F 10 
B4F C7  C26 C 0 1 N N N 51.433 50.322 22.967 -8.314  1.030  0.076  C7  B4F 11 
B4F C8  C25 C 0 1 N N N 52.690 50.906 23.581 -6.928  0.531  -0.339 C8  B4F 12 
B4F C9  C24 C 0 1 N N N 53.770 49.866 23.840 -5.859  1.252  0.484  C9  B4F 13 
B4F C10 C23 C 0 1 N N N 53.551 49.044 25.089 -4.494  0.760  0.075  C10 B4F 14 
B4F O2  O6  O 0 1 N N N 53.646 49.552 26.199 -4.388  -0.084 -0.789 O2  B4F 15 
B4F N3  N1  N 0 1 N N N 53.298 47.749 24.900 -3.392  1.259  0.669  N3  B4F 16 
B4F C11 C22 C 0 1 N N N 53.659 46.692 25.837 -2.066  0.781  0.272  C11 B4F 17 
B4F C12 C21 C 0 1 N N N 53.007 46.830 27.193 -0.996  1.502  1.094  C12 B4F 18 
B4F N4  N   N 0 1 N N N 51.858 45.954 27.381 0.331   1.024  0.697  N4  B4F 19 
B4F C13 C20 C 0 1 N N N 50.900 46.272 28.257 1.433   1.522  1.291  C13 B4F 20 
B4F O3  O5  O 0 1 N N N 50.706 47.432 28.609 1.326   2.369  2.157  O3  B4F 21 
B4F C14 C3  C 0 1 Y N N 50.126 45.149 28.866 2.773   1.039  0.890  C14 B4F 22 
B4F C15 C2  C 0 1 Y N N 49.498 45.444 30.070 3.912   1.557  1.506  C15 B4F 23 
B4F C16 C4  C 0 1 Y N N 50.037 43.860 28.356 2.893   0.063  -0.101 C16 B4F 24 
B4F C17 C5  C 0 1 Y N N 49.351 42.878 29.046 4.138   -0.393 -0.481 C17 B4F 25 
B4F C18 C6  C 0 1 Y N N 48.726 43.165 30.260 5.286   0.120  0.123  C18 B4F 26 
B4F C19 C1  C 0 1 Y N N 48.793 44.470 30.773 5.170   1.102  1.129  C19 B4F 27 
B4F C20 C   C 0 1 N N N 48.148 44.941 32.023 6.381   1.646  1.777  C20 B4F 28 
B4F O4  O1  O 0 1 N N N 47.202 44.353 32.540 6.267   2.585  2.737  O4  B4F 29 
B4F O5  O   O 0 1 N N N 48.674 46.040 32.494 7.479   1.247  1.445  O5  B4F 30 
B4F C21 C7  C 0 1 N N N 48.001 42.081 30.995 6.617   -0.369 -0.284 C21 B4F 31 
B4F C22 C19 C 0 1 Y N N 46.574 41.836 30.720 7.102   -1.686 0.132  C22 B4F 32 
B4F C23 C18 C 0 1 Y N N 45.811 42.597 29.845 6.311   -2.523 0.932  C23 B4F 33 
B4F C24 C17 C 0 1 Y N N 44.475 42.309 29.613 6.783   -3.745 1.308  C24 B4F 34 
B4F C25 C16 C 0 1 Y N N 43.889 41.235 30.269 8.049   -4.168 0.900  C25 B4F 35 
B4F O6  O4  O 0 1 N N N 42.580 40.926 30.000 8.505   -5.387 1.282  O6  B4F 36 
B4F C26 C15 C 0 1 Y N N 44.613 40.465 31.160 8.844   -3.355 0.109  C26 B4F 37 
B4F C27 C14 C 0 1 Y N N 45.945 40.775 31.375 8.382   -2.107 -0.284 C27 B4F 38 
B4F O7  O3  O 0 1 N N N 46.617 39.975 32.280 9.149   -1.308 -1.053 O7  B4F 39 
B4F C28 C13 C 0 1 N N N 47.941 40.204 32.566 8.741   -0.088 -1.458 C28 B4F 40 
B4F C29 C8  C 0 1 N N N 48.659 41.270 31.917 7.467   0.415  -1.094 C29 B4F 41 
B4F C30 C12 C 0 1 N N N 48.523 39.395 33.486 9.571   0.685  -2.244 C30 B4F 42 
B4F C31 C11 C 0 1 N N N 49.916 39.576 33.848 9.152   1.952  -2.667 C31 B4F 43 
B4F O8  O2  O 0 1 N N N 50.472 38.838 34.671 9.890   2.636  -3.366 O8  B4F 44 
B4F C32 C10 C 0 1 N N N 50.633 40.657 33.185 7.883   2.446  -2.294 C32 B4F 45 
B4F C33 C9  C 0 1 N N N 50.021 41.448 32.274 7.055   1.690  -1.532 C33 B4F 46 
B4F H1  H1  H 0 1 N N N 46.276 52.304 18.881 -13.989 -2.125 -0.188 H1  B4F 47 
B4F H2  H2  H 0 1 N N N 49.034 53.694 21.524 -10.612 -1.270 -2.256 H2  B4F 48 
B4F H3  H3  H 0 1 N N N 47.497 51.849 22.581 -12.082 0.856  -2.063 H3  B4F 49 
B4F H4  H4  H 0 1 N N N 46.164 50.833 20.997 -13.998 0.369  -0.892 H4  B4F 50 
B4F H5  H5  H 0 1 N N N 47.632 50.064 18.749 -13.411 1.238  1.233  H5  B4F 51 
B4F H6  H6  H 0 1 N N N 47.435 49.048 20.218 -13.531 -0.499 1.670  H6  B4F 52 
B4F H7  H7  H 0 1 N N N 48.880 49.917 22.426 -10.813 1.897  -0.360 H7  B4F 53 
B4F H8  H8  H 0 1 N N N 50.956 52.047 21.785 -9.316  -0.765 -0.568 H8  B4F 54 
B4F H9  H9  H 0 1 N N N 50.128 51.974 23.377 -9.226  0.512  -1.805 H9  B4F 55 
B4F H10 H10 H 0 1 N N N 50.937 49.689 23.718 -8.381  2.103  -0.102 H10 B4F 56 
B4F H11 H11 H 0 1 N N N 51.718 49.708 22.100 -8.471  0.827  1.135  H11 B4F 57 
B4F H12 H12 H 0 1 N N N 53.094 51.666 22.895 -6.861  -0.543 -0.161 H12 B4F 58 
B4F H13 H13 H 0 1 N N N 52.424 51.380 24.538 -6.771  0.734  -1.398 H13 B4F 59 
B4F H14 H14 H 0 1 N N N 53.805 49.183 22.979 -5.926  2.326  0.306  H14 B4F 60 
B4F H15 H15 H 0 1 N N N 54.735 50.386 23.934 -6.016  1.049  1.543  H15 B4F 61 
B4F H16 H16 H 0 1 N N N 52.828 47.484 24.058 -3.477  1.934  1.360  H16 B4F 62 
B4F H17 H17 H 0 1 N N N 53.358 45.727 25.404 -1.998  -0.293 0.450  H17 B4F 63 
B4F H18 H18 H 0 1 N N N 54.750 46.708 25.974 -1.908  0.984  -0.787 H18 B4F 64 
B4F H19 H19 H 0 1 N N N 53.755 46.593 27.964 -1.064  2.575  0.916  H19 B4F 65 
B4F H20 H20 H 0 1 N N N 52.674 47.871 27.314 -1.153  1.299  2.153  H20 B4F 66 
B4F H21 H21 H 0 1 N N N 51.786 45.109 26.851 0.416   0.349  0.006  H21 B4F 67 
B4F H22 H22 H 0 1 N N N 49.558 46.446 30.468 3.817   2.309  2.276  H22 B4F 68 
B4F H23 H23 H 0 1 N N N 50.507 43.623 27.413 2.007   -0.338 -0.572 H23 B4F 69 
B4F H24 H24 H 0 1 N N N 49.298 41.878 28.641 4.224   -1.149 -1.248 H24 B4F 70 
B4F H25 H25 H 0 1 N N N 46.926 44.821 33.319 7.088   2.910  3.132  H25 B4F 71 
B4F H26 H26 H 0 1 N N N 46.268 43.431 29.334 5.331   -2.200 1.250  H26 B4F 72 
B4F H27 H27 H 0 1 N N N 43.897 42.913 28.930 6.174   -4.390 1.924  H27 B4F 73 
B4F H28 H28 H 0 1 N N N 42.319 40.174 30.519 8.284   -6.100 0.668  H28 B4F 74 
B4F H29 H29 H 0 1 N N N 44.149 39.639 31.678 9.823   -3.692 -0.201 H29 B4F 75 
B4F H30 H30 H 0 1 N N N 47.945 38.611 33.952 10.543  0.313  -2.533 H30 B4F 76 
B4F H31 H31 H 0 1 N N N 51.672 40.830 33.425 7.568   3.424  -2.624 H31 B4F 77 
B4F H32 H32 H 0 1 N N N 50.586 42.239 31.804 6.085   2.071  -1.248 H32 B4F 78 
# 
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 
B4F O1  C1  DOUB N N 1  
B4F N1  C1  SING N N 2  
B4F N1  C3  SING N N 3  
B4F C4  S1  SING N N 4  
B4F C4  C3  SING N N 5  
B4F C1  N2  SING N N 6  
B4F S1  C5  SING N N 7  
B4F C3  C2  SING N N 8  
B4F N2  C2  SING N N 9  
B4F C2  C5  SING N N 10 
B4F C5  C6  SING N N 11 
B4F C6  C7  SING N N 12 
B4F C7  C8  SING N N 13 
B4F C8  C9  SING N N 14 
B4F C9  C10 SING N N 15 
B4F N3  C10 SING N N 16 
B4F N3  C11 SING N N 17 
B4F C10 O2  DOUB N N 18 
B4F C11 C12 SING N N 19 
B4F C12 N4  SING N N 20 
B4F N4  C13 SING N N 21 
B4F C13 O3  DOUB N N 22 
B4F C13 C14 SING N N 23 
B4F C16 C14 DOUB Y N 24 
B4F C16 C17 SING Y N 25 
B4F C14 C15 SING Y N 26 
B4F C17 C18 DOUB Y N 27 
B4F C24 C23 DOUB Y N 28 
B4F C24 C25 SING Y N 29 
B4F C23 C22 SING Y N 30 
B4F O6  C25 SING N N 31 
B4F C15 C19 DOUB Y N 32 
B4F C18 C19 SING Y N 33 
B4F C18 C21 SING N N 34 
B4F C25 C26 DOUB Y N 35 
B4F C22 C21 SING N N 36 
B4F C22 C27 DOUB Y N 37 
B4F C19 C20 SING N N 38 
B4F C21 C29 DOUB N N 39 
B4F C26 C27 SING Y N 40 
B4F C27 O7  SING N N 41 
B4F C29 C33 SING N N 42 
B4F C29 C28 SING N N 43 
B4F C20 O5  DOUB N N 44 
B4F C20 O4  SING N N 45 
B4F C33 C32 DOUB N N 46 
B4F O7  C28 SING N N 47 
B4F C28 C30 DOUB N N 48 
B4F C32 C31 SING N N 49 
B4F C30 C31 SING N N 50 
B4F C31 O8  DOUB N N 51 
B4F N1  H1  SING N N 52 
B4F N2  H2  SING N N 53 
B4F C2  H3  SING N N 54 
B4F C3  H4  SING N N 55 
B4F C4  H5  SING N N 56 
B4F C4  H6  SING N N 57 
B4F C5  H7  SING N N 58 
B4F C6  H8  SING N N 59 
B4F C6  H9  SING N N 60 
B4F C7  H10 SING N N 61 
B4F C7  H11 SING N N 62 
B4F C8  H12 SING N N 63 
B4F C8  H13 SING N N 64 
B4F C9  H14 SING N N 65 
B4F C9  H15 SING N N 66 
B4F N3  H16 SING N N 67 
B4F C11 H17 SING N N 68 
B4F C11 H18 SING N N 69 
B4F C12 H19 SING N N 70 
B4F C12 H20 SING N N 71 
B4F N4  H21 SING N N 72 
B4F C15 H22 SING N N 73 
B4F C16 H23 SING N N 74 
B4F C17 H24 SING N N 75 
B4F O4  H25 SING N N 76 
B4F C23 H26 SING N N 77 
B4F C24 H27 SING N N 78 
B4F O6  H28 SING N N 79 
B4F C26 H29 SING N N 80 
B4F C30 H30 SING N N 81 
B4F C32 H31 SING N N 82 
B4F C33 H32 SING N N 83 
# 
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 
B4F SMILES           ACDLabs              12.01 "O=C1NC2C(SCC2N1)CCCCC(=O)NCCNC(=O)c6ccc(C=4c5ccc(O)cc5OC3=CC(=O)C=CC3=4)c(C(=O)O)c6" 
B4F InChI            InChI                1.03  
;InChI=1S/C33H32N4O8S/c38-18-6-9-21-25(14-18)45-26-15-19(39)7-10-22(26)29(21)20-8-5-17(13-23(20)32(42)43)31(41)35-12-11-34-28(40)4-2-1-3-27-30-24(16-46-27)36-33(44)37-30/h5-10,13-15,24,27,30,38H,1-4,11-12,16H2,(H,34,40)(H,35,41)(H,42,43)(H2,36,37,44)/t24-,27-,30-/m0/s1
;
B4F InChIKey         InChI                1.03  DFUFXKZUEOKPSD-LFERIPGTSA-N 
B4F SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)C(=O)NCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56" 
B4F SMILES           CACTVS               3.385 "OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)C(=O)NCCNC(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56" 
B4F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C(=O)NCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O" 
B4F SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C(=O)NCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)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 
B4F "SYSTEMATIC NAME" ACDLabs              12.01 "2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-{[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]carbamoyl}benzoic acid"                          
B4F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic 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 
B4F "Create component"  2013-07-09 EBI  
B4F "Initial release"   2013-09-25 RCSB 
B4F "Modify descriptor" 2014-09-05 RCSB 
# 
