data_BT5 # _chem_comp.id BT5 _chem_comp.name BIOTINYL-5-AMP _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C20 H28 N7 O9 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-06 _chem_comp.pdbx_modified_date 2012-01-05 _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 573.517 _chem_comp.one_letter_code N _chem_comp.three_letter_code BT5 _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 1WQW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 BT5 CBB C11B C 0 1 N N N -19.222 -11.041 -6.891 2.111 1.224 -0.058 CBB BT5 1 BT5 OBB O11B O 0 1 N N N -19.722 -11.949 -6.197 0.826 1.118 -0.432 OBB BT5 2 BT5 OCB O12B O 0 1 N N N -17.981 -10.768 -6.828 2.402 1.851 0.933 OCB BT5 3 BT5 CAB C10B C 0 1 N N N -20.061 -10.212 -7.817 3.190 0.556 -0.871 CAB BT5 4 BT5 C9B C9B C 0 1 N N N -20.207 -8.768 -7.360 4.553 0.831 -0.232 C9B BT5 5 BT5 C8B C8B C 0 1 N N N -20.835 -7.874 -8.394 5.648 0.152 -1.057 C8B BT5 6 BT5 C7B C7B C 0 1 N N N -20.969 -6.445 -7.899 7.011 0.427 -0.419 C7B BT5 7 BT5 C2B C2B C 0 1 N N S -21.603 -5.479 -8.894 8.107 -0.251 -1.244 C2B BT5 8 BT5 S1B S1B S 0 1 N N N -21.714 -3.799 -8.300 7.951 -2.082 -1.156 S1B BT5 9 BT5 C6B C6B C 0 1 N N N -22.573 -3.385 -9.835 9.737 -2.403 -1.452 C6B BT5 10 BT5 C5B C5B C 0 1 N N R -23.622 -4.505 -9.944 10.418 -1.218 -0.740 C5B BT5 11 BT5 N1B N1B N 0 1 N N N -24.813 -4.250 -9.115 10.699 -1.587 0.656 N1B BT5 12 BT5 C3B C3B C 0 1 N N N -24.962 -5.221 -8.185 10.057 -0.739 1.471 C3B BT5 13 BT5 O3B O3B O 0 1 N N N -25.877 -5.276 -7.329 10.115 -0.812 2.683 O3B BT5 14 BT5 N2B N2B N 0 1 N N N -23.964 -6.156 -8.297 9.347 0.198 0.828 N2B BT5 15 BT5 C4B C4B C 0 1 N N S -23.050 -5.827 -9.369 9.495 0.001 -0.623 C4B BT5 16 BT5 P P P 0 1 N N R -19.336 -13.056 -5.149 -0.268 1.855 0.492 P BT5 17 BT5 OP1 O1P O 0 1 N N N -17.890 -13.456 -5.324 0.086 3.285 0.630 OP1 BT5 18 BT5 OP2 O2P O 0 1 N N N -20.129 -14.174 -5.332 -0.292 1.166 1.947 OP2 BT5 19 BT5 "O5'" O5* O 0 1 N N N -19.584 -12.448 -3.633 -1.721 1.724 -0.188 "O5'" BT5 20 BT5 "C5'" C5* C 0 1 N N N -18.911 -11.323 -3.173 -2.886 2.363 0.336 "C5'" BT5 21 BT5 "C4'" C4* C 0 1 N N R -18.339 -11.561 -1.777 -4.091 2.032 -0.547 "C4'" BT5 22 BT5 "O4'" O4* O 0 1 N N N -17.351 -10.591 -1.454 -4.394 0.630 -0.455 "O4'" BT5 23 BT5 "C3'" C3* C 0 1 N N S -19.397 -11.511 -0.705 -5.331 2.803 -0.053 "C3'" BT5 24 BT5 "O3'" O3* O 0 1 N N N -19.587 -12.797 -0.106 -5.826 3.664 -1.079 "O3'" BT5 25 BT5 "C2'" C2* C 0 1 N N R -18.940 -10.452 0.289 -6.362 1.694 0.270 "C2'" BT5 26 BT5 "O2'" O2* O 0 1 N N N -18.770 -10.963 1.595 -7.670 2.073 -0.163 "O2'" BT5 27 BT5 "C1'" C1* C 0 1 N N R -17.639 -9.875 -0.257 -5.828 0.501 -0.563 "C1'" BT5 28 BT5 N9 N9 N 0 1 Y N N -17.691 -8.378 -0.631 -6.276 -0.770 0.011 N9 BT5 29 BT5 C8 C8 C 0 1 Y N N -18.742 -7.515 -0.427 -5.617 -1.510 0.947 C8 BT5 30 BT5 N7 N7 N 0 1 Y N N -18.425 -6.280 -0.890 -6.300 -2.580 1.230 N7 BT5 31 BT5 C5 C5 C 0 1 Y N N -17.180 -6.338 -1.389 -7.438 -2.596 0.496 C5 BT5 32 BT5 C6 C6 C 0 1 Y N N -16.393 -5.352 -1.984 -8.528 -3.475 0.382 C6 BT5 33 BT5 N6 N6 N 0 1 N N N -16.853 -4.109 -2.133 -8.586 -4.634 1.136 N6 BT5 34 BT5 N1 N1 N 0 1 Y N N -15.106 -5.720 -2.415 -9.504 -3.167 -0.467 N1 BT5 35 BT5 C2 C2 C 0 1 Y N N -14.619 -7.021 -2.265 -9.458 -2.064 -1.191 C2 BT5 36 BT5 N3 N3 N 0 1 Y N N -15.416 -8.002 -1.671 -8.457 -1.212 -1.117 N3 BT5 37 BT5 C4 C4 C 0 1 Y N N -16.685 -7.651 -1.241 -7.439 -1.432 -0.292 C4 BT5 38 BT5 H101 1H10 H 0 0 N N N -19.584 -10.213 -8.808 3.011 -0.519 -0.898 H101 BT5 39 BT5 H102 2H10 H 0 0 N N N -21.068 -10.655 -7.836 3.178 0.953 -1.886 H102 BT5 40 BT5 H9B1 1H9B H 0 0 N N N -20.843 -8.755 -6.463 4.732 1.906 -0.205 H9B1 BT5 41 BT5 H9B2 2H9B H 0 0 N N N -19.195 -8.383 -7.166 4.565 0.434 0.783 H9B2 BT5 42 BT5 H8B1 1H8B H 0 0 N N N -20.202 -7.877 -9.294 5.470 -0.923 -1.085 H8B1 BT5 43 BT5 H8B2 2H8B H 0 0 N N N -21.843 -8.257 -8.612 5.636 0.549 -2.073 H8B2 BT5 44 BT5 H7B1 1H7B H 0 0 N N N -21.601 -6.460 -6.999 7.190 1.502 -0.392 H7B1 BT5 45 BT5 H7B2 2H7B H 0 0 N N N -19.947 -6.080 -7.718 7.023 0.031 0.596 H7B2 BT5 46 BT5 H2B H2B H 0 1 N N N -20.898 -5.583 -9.732 8.076 0.090 -2.279 H2B BT5 47 BT5 H6B1 1H6B H 0 0 N N N -23.040 -2.390 -9.787 10.039 -3.349 -1.002 H6B1 BT5 48 BT5 H6B2 2H6B H 0 0 N N N -21.904 -3.329 -10.706 9.960 -2.393 -2.519 H6B2 BT5 49 BT5 H5B H5B H 0 1 N N N -23.880 -4.557 -11.012 11.342 -0.950 -1.253 H5B BT5 50 BT5 H1B H1B H 0 1 N N N -25.426 -3.468 -9.225 11.258 -2.327 0.941 H1B BT5 51 BT5 H4 H4 H 0 1 N N N -23.879 -6.962 -7.712 8.820 0.894 1.251 H4 BT5 52 BT5 H4B H4B H 0 1 N N N -22.975 -6.686 -10.052 9.960 0.873 -1.081 H4B BT5 53 BT5 H2P H2P H 0 1 N N N -20.311 -14.286 -6.258 -0.517 0.225 1.933 H2P BT5 54 BT5 "H5'" 1H5* H 0 1 N N N -18.086 -11.093 -3.863 -3.070 2.007 1.350 "H5'" BT5 55 BT5 "H5''" 2H5* H 0 0 N N N -19.621 -10.484 -3.124 -2.733 3.442 0.352 "H5''" BT5 56 BT5 "H4'" H4* H 0 1 N N N -17.898 -12.568 -1.805 -3.875 2.298 -1.582 "H4'" BT5 57 BT5 "H3'" H3* H 0 1 N N N -20.383 -11.243 -1.113 -5.091 3.376 0.843 "H3'" BT5 58 BT5 H2 H2 H 0 1 N N N -19.629 -13.460 -0.785 -6.607 4.173 -0.822 H2 BT5 59 BT5 H1 H1 H 0 1 N N N -19.712 -9.674 0.388 -6.360 1.458 1.334 H1 BT5 60 BT5 "H2'" H2* H 0 1 N N N -18.732 -11.912 1.562 -8.011 2.870 0.266 "H2'" BT5 61 BT5 "H1'" H1* H 0 1 N N N -16.886 -9.972 0.539 -6.144 0.587 -1.603 "H1'" BT5 62 BT5 H8 H8 H 0 1 N N N -19.682 -7.781 0.034 -4.667 -1.246 1.389 H8 BT5 63 BT5 HN61 1HN6 H 0 0 N N N -16.968 -3.686 -1.234 -7.868 -4.847 1.752 HN61 BT5 64 BT5 HN62 2HN6 H 0 0 N N N -16.201 -3.575 -2.672 -9.344 -5.233 1.048 HN62 BT5 65 BT5 H3 H3 H 0 1 N N N -13.625 -7.268 -2.609 -10.272 -1.852 -1.868 H3 BT5 66 # 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 BT5 CBB OBB SING N N 1 BT5 CBB OCB DOUB N N 2 BT5 CBB CAB SING N N 3 BT5 OBB P SING N N 4 BT5 CAB C9B SING N N 5 BT5 CAB H101 SING N N 6 BT5 CAB H102 SING N N 7 BT5 C9B C8B SING N N 8 BT5 C9B H9B1 SING N N 9 BT5 C9B H9B2 SING N N 10 BT5 C8B C7B SING N N 11 BT5 C8B H8B1 SING N N 12 BT5 C8B H8B2 SING N N 13 BT5 C7B C2B SING N N 14 BT5 C7B H7B1 SING N N 15 BT5 C7B H7B2 SING N N 16 BT5 C2B S1B SING N N 17 BT5 C2B C4B SING N N 18 BT5 C2B H2B SING N N 19 BT5 S1B C6B SING N N 20 BT5 C6B C5B SING N N 21 BT5 C6B H6B1 SING N N 22 BT5 C6B H6B2 SING N N 23 BT5 C5B N1B SING N N 24 BT5 C5B C4B SING N N 25 BT5 C5B H5B SING N N 26 BT5 N1B C3B SING N N 27 BT5 N1B H1B SING N N 28 BT5 C3B O3B DOUB N N 29 BT5 C3B N2B SING N N 30 BT5 N2B C4B SING N N 31 BT5 N2B H4 SING N N 32 BT5 C4B H4B SING N N 33 BT5 P OP1 DOUB N N 34 BT5 P OP2 SING N N 35 BT5 P "O5'" SING N N 36 BT5 OP2 H2P SING N N 37 BT5 "O5'" "C5'" SING N N 38 BT5 "C5'" "C4'" SING N N 39 BT5 "C5'" "H5'" SING N N 40 BT5 "C5'" "H5''" SING N N 41 BT5 "C4'" "O4'" SING N N 42 BT5 "C4'" "C3'" SING N N 43 BT5 "C4'" "H4'" SING N N 44 BT5 "O4'" "C1'" SING N N 45 BT5 "C3'" "O3'" SING N N 46 BT5 "C3'" "C2'" SING N N 47 BT5 "C3'" "H3'" SING N N 48 BT5 "O3'" H2 SING N N 49 BT5 "C2'" "O2'" SING N N 50 BT5 "C2'" "C1'" SING N N 51 BT5 "C2'" H1 SING N N 52 BT5 "O2'" "H2'" SING N N 53 BT5 "C1'" N9 SING N N 54 BT5 "C1'" "H1'" SING N N 55 BT5 N9 C8 SING Y N 56 BT5 N9 C4 SING Y N 57 BT5 C8 N7 DOUB Y N 58 BT5 C8 H8 SING N N 59 BT5 N7 C5 SING Y N 60 BT5 C5 C6 DOUB Y N 61 BT5 C5 C4 SING Y N 62 BT5 C6 N6 SING N N 63 BT5 C6 N1 SING Y N 64 BT5 N6 HN61 SING N N 65 BT5 N6 HN62 SING N N 66 BT5 N1 C2 DOUB Y N 67 BT5 C2 N3 SING Y N 68 BT5 C2 H3 SING N N 69 BT5 N3 C4 DOUB Y N 70 # 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 BT5 SMILES ACDLabs 10.04 "O=C1NC2C(SCC2N1)CCCCC(=O)OP(=O)(O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O" BT5 InChI InChI 1.03 "InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1" BT5 InChIKey InChI 1.03 UTQCSTJVMLODHM-RHCAYAJFSA-N BT5 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O" BT5 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O" BT5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N" BT5 SMILES "OpenEye OEToolkits" 1.7.5 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O)N" # 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 BT5 "SYSTEMATIC NAME" ACDLabs 10.04 "5'-O-[(R)-hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphoryl]adenosine" BT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BT5 "Create component" 2004-10-06 RCSB BT5 "Modify descriptor" 2011-06-04 RCSB BT5 "Modify descriptor" 2012-01-05 RCSB BT5 "Modify coordinates" 2012-01-05 RCSB #