data_BA2 # _chem_comp.id BA2 _chem_comp.name "5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO)BUTYL]AMINO}ADENOSINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H42 N10 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-07 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 606.741 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BA2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 BA2 O31 O31 O 0 1 N N N -26.196 -3.732 9.465 3.498 -11.121 -3.951 O31 BA2 1 BA2 C30 C30 C 0 1 N N N -26.508 -3.723 8.298 3.184 -10.093 -3.367 C30 BA2 2 BA2 N32 N32 N 0 1 N N N -25.626 -3.839 7.228 1.883 -9.645 -3.113 N32 BA2 3 BA2 C33 C33 C 0 1 N N S -26.345 -3.791 5.951 1.864 -8.417 -2.341 C33 BA2 4 BA2 C28 C28 C 0 1 N N R -27.785 -3.627 6.353 3.356 -8.037 -2.208 C28 BA2 5 BA2 N29 N29 N 0 1 N N N -27.802 -3.595 7.817 4.059 -9.149 -2.817 N29 BA2 6 BA2 C27 C27 C 0 1 N N N -28.259 -2.295 5.757 3.651 -6.726 -2.933 C27 BA2 7 BA2 C26 C26 C 0 1 N N S -26.080 -2.522 5.126 1.089 -7.269 -2.994 C26 BA2 8 BA2 S25 S25 S 0 1 N N N -26.941 -1.203 6.034 2.297 -6.507 -4.109 S25 BA2 9 BA2 C24 C24 C 0 1 N N N -24.597 -2.138 5.033 -0.187 -7.663 -3.717 C24 BA2 10 BA2 C23 C23 C 0 1 N N N -23.651 -3.276 5.432 -0.902 -6.443 -4.298 C23 BA2 11 BA2 C22 C22 C 0 1 N N N -22.218 -2.764 5.362 -2.202 -6.844 -5.001 C22 BA2 12 BA2 C21 C21 C 0 1 N N N -21.223 -3.866 5.745 -2.953 -5.640 -5.567 C21 BA2 13 BA2 C19 C19 C 0 1 N N N -20.590 -3.564 7.096 -3.417 -4.655 -4.507 C19 BA2 14 BA2 O20 O20 O 0 1 N N N -20.870 -2.572 7.749 -3.728 -4.986 -3.366 O20 BA2 15 BA2 N18 N18 N 0 1 N N N -19.668 -4.503 7.527 -3.467 -3.359 -4.999 N18 BA2 16 BA2 C17 C17 C 0 1 N N N -18.990 -4.317 8.816 -3.902 -2.247 -4.187 C17 BA2 17 BA2 C16 C16 C 0 1 N N N -18.951 -5.603 9.647 -2.738 -1.602 -3.446 C16 BA2 18 BA2 C15 C15 C 0 1 N N N -18.390 -5.216 11.015 -3.184 -0.403 -2.601 C15 BA2 19 BA2 C14 C14 C 0 1 N N N -18.350 -3.449 11.599 -2.028 0.239 -1.841 C14 BA2 20 BA2 N13 N13 N 0 1 N N N -18.551 -3.698 13.017 -1.404 -0.671 -0.921 N13 BA2 21 BA2 C8 C8 C 0 1 Y N N -19.603 -2.912 13.627 -0.318 -0.342 -0.119 C8 BA2 22 BA2 N9 N9 N 0 1 Y N N -20.170 -3.189 14.945 0.175 -1.292 0.707 N9 BA2 23 BA2 C4 C4 C 0 1 Y N N -20.568 -1.983 15.593 1.218 -0.707 1.366 C4 BA2 24 BA2 C5 C5 C 0 1 Y N N -20.214 -0.910 14.624 1.277 0.588 0.875 C5 BA2 25 BA2 N7 N7 N 0 1 Y N N -19.639 -1.464 13.444 0.297 0.796 -0.062 N7 BA2 26 BA2 C6 C6 C 0 1 Y N N -20.751 0.503 14.812 2.271 1.412 1.392 C6 BA2 27 BA2 N6 N6 N 0 1 N N N -19.892 1.547 14.335 2.404 2.740 0.950 N6 BA2 28 BA2 N3 N3 N 0 1 Y N N -21.394 -1.699 16.732 2.017 -1.261 2.291 N3 BA2 29 BA2 C2 C2 C 0 1 Y N N -21.711 -0.329 17.092 2.937 -0.368 2.716 C2 BA2 30 BA2 N1 N1 N 0 1 Y N N -21.343 0.701 16.132 3.114 0.919 2.331 N1 BA2 31 BA2 "C1'" C1* C 0 1 N N R -20.406 -4.446 15.662 -0.285 -2.667 0.888 "C1'" BA2 32 BA2 "C2'" C2* C 0 1 N N R -21.204 -5.526 14.935 0.454 -3.686 0.033 "C2'" BA2 33 BA2 "O2'" O2* O 0 1 N N N -22.594 -5.261 14.809 -0.086 -3.771 -1.270 "O2'" BA2 34 BA2 "C3'" C3* C 0 1 N N S -20.820 -6.794 15.685 0.261 -4.954 0.841 "C3'" BA2 35 BA2 "O3'" O3* O 0 1 N N N -21.887 -7.240 16.504 -1.058 -5.458 0.627 "O3'" BA2 36 BA2 "C4'" C4* C 0 1 N N R -19.722 -6.411 16.662 0.366 -4.445 2.275 "C4'" BA2 37 BA2 "O4'" O4* O 0 1 N N N -19.413 -5.022 16.511 -0.085 -3.071 2.256 "O4'" BA2 38 BA2 "C5'" C5* C 0 1 N N N -18.564 -7.392 16.548 1.790 -4.476 2.812 "C5'" BA2 39 BA2 N10 N10 N 0 1 N N N -17.290 -6.829 16.927 1.817 -3.980 4.149 N10 BA2 40 BA2 C11 C11 C 0 1 N N N -16.263 -7.820 17.149 3.170 -3.999 4.717 C11 BA2 41 BA2 C12 C12 C 0 1 N N N -15.074 -7.197 17.816 3.166 -3.527 6.132 C12 BA2 42 BA2 H32 H32 H 0 1 N N N -25.049 -4.676 7.304 1.052 -10.169 -3.370 H32 BA2 43 BA2 H29 H29 H 0 1 N N N -28.614 -3.496 8.426 5.070 -9.242 -2.834 H29 BA2 44 BA2 H33 H33 H 0 1 N N N -26.053 -4.686 5.354 1.428 -8.669 -1.367 H33 BA2 45 BA2 H28 H28 H 0 1 N N N -28.452 -4.445 5.993 3.678 -7.983 -1.163 H28 BA2 46 BA2 H26 H26 H 0 1 N N N -26.424 -2.683 4.078 0.843 -6.520 -2.233 H26 BA2 47 BA2 H271 1H27 H 0 0 N N N -29.237 -1.939 6.158 3.620 -5.888 -2.229 H271 BA2 48 BA2 H272 2H27 H 0 0 N N N -28.579 -2.361 4.691 4.620 -6.718 -3.441 H272 BA2 49 BA2 H241 1H24 H 0 0 N N N -24.387 -1.220 5.630 0.057 -8.369 -4.520 H241 BA2 50 BA2 H242 2H24 H 0 0 N N N -24.350 -1.755 4.015 -0.850 -8.185 -3.017 H242 BA2 51 BA2 H231 1H23 H 0 0 N N N -23.807 -4.195 4.820 -0.241 -5.937 -5.011 H231 BA2 52 BA2 H232 2H23 H 0 0 N N N -23.901 -3.710 6.428 -1.113 -5.729 -3.493 H232 BA2 53 BA2 H221 1H22 H 0 0 N N N -22.077 -1.848 5.983 -2.844 -7.402 -4.309 H221 BA2 54 BA2 H222 2H22 H 0 0 N N N -21.985 -2.328 4.363 -1.961 -7.523 -5.829 H222 BA2 55 BA2 H211 1H21 H 0 0 N N N -20.455 -4.025 4.953 -2.331 -5.116 -6.302 H211 BA2 56 BA2 H212 2H21 H 0 0 N N N -21.694 -4.876 5.724 -3.851 -5.995 -6.088 H212 BA2 57 BA2 H18 H18 H 0 1 N N N -19.495 -5.302 6.917 -3.188 -3.186 -5.960 H18 BA2 58 BA2 H171 1H17 H 0 0 N N N -19.447 -3.480 9.393 -4.664 -2.609 -3.489 H171 BA2 59 BA2 H172 2H17 H 0 0 N N N -17.966 -3.899 8.675 -4.373 -1.517 -4.853 H172 BA2 60 BA2 H161 1H16 H 0 0 N N N -18.387 -6.430 9.156 -1.992 -1.272 -4.179 H161 BA2 61 BA2 H162 2H16 H 0 0 N N N -19.936 -6.123 9.704 -2.258 -2.351 -2.806 H162 BA2 62 BA2 H151 1H15 H 0 0 N N N -18.954 -4.389 11.506 -3.961 -0.716 -1.893 H151 BA2 63 BA2 H152 2H15 H 0 0 N N N -17.405 -4.696 10.958 -3.631 0.352 -3.259 H152 BA2 64 BA2 H141 1H14 H 0 0 N N N -18.175 -2.363 11.418 -2.392 1.087 -1.253 H141 BA2 65 BA2 H142 2H14 H 0 0 N N N -19.307 -3.586 11.043 -1.257 0.605 -2.526 H142 BA2 66 BA2 H13 H13 H 0 1 N N N -17.676 -3.573 13.526 -1.776 -1.615 -0.847 H13 BA2 67 BA2 "H1'" H1* H 0 1 N N N -21.071 -3.941 16.400 -1.360 -2.642 0.678 "H1'" BA2 68 BA2 H6N1 1H6N H 0 0 N N N -19.655 1.388 13.356 1.862 3.055 0.168 H6N1 BA2 69 BA2 H6N2 2H6N H 0 0 N N N -20.252 2.493 14.461 3.105 3.328 1.360 H6N2 BA2 70 BA2 "H2'" H2* H 0 1 N N N -20.953 -5.601 13.851 1.520 -3.439 -0.040 "H2'" BA2 71 BA2 HA HA H 0 1 N N N -23.090 -5.933 14.357 0.656 -3.926 -1.881 HA BA2 72 BA2 "H3'" H3* H 0 1 N N N -20.533 -7.577 14.945 0.967 -5.750 0.589 "H3'" BA2 73 BA2 HB HB H 0 1 N N N -21.647 -8.031 16.972 -1.660 -4.707 0.740 HB BA2 74 BA2 "H4'" H4* H 0 1 N N N -20.049 -6.506 17.724 -0.289 -4.999 2.955 "H4'" BA2 75 BA2 "H5'1" 1H5* H 0 0 N N N -18.514 -7.825 15.522 2.415 -3.848 2.188 "H5'1" BA2 76 BA2 "H5'2" 2H5* H 0 0 N N N -18.774 -8.319 17.131 2.152 -5.496 2.804 "H5'2" BA2 77 BA2 H10 H10 H 0 1 N N N -17.391 -6.226 17.743 1.473 -3.010 4.187 H10 BA2 78 BA2 H111 1H11 H 0 0 N N N -15.983 -8.347 16.207 3.544 -5.025 4.657 H111 BA2 79 BA2 H112 2H11 H 0 0 N N N -16.648 -8.697 17.720 3.801 -3.357 4.096 H112 BA2 80 BA2 H121 1H12 H 0 0 N N N -15.354 -6.670 18.758 2.809 -2.493 6.198 H121 BA2 81 BA2 H122 2H12 H 0 0 N N N -14.689 -6.320 17.245 2.533 -4.168 6.755 H122 BA2 82 BA2 H123 3H12 H 0 0 N N N -14.281 -7.962 17.987 4.184 -3.559 6.537 H123 BA2 83 BA2 H2C H2C H 0 1 N N N -22.196 -0.086 18.026 3.632 -0.732 3.466 H2C BA2 84 # 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 BA2 O31 C30 DOUB N N 1 BA2 C30 N32 SING N N 2 BA2 C30 N29 SING N N 3 BA2 N32 C33 SING N N 4 BA2 N32 H32 SING N N 5 BA2 C33 C28 SING N N 6 BA2 C33 C26 SING N N 7 BA2 C33 H33 SING N N 8 BA2 C28 N29 SING N N 9 BA2 C28 C27 SING N N 10 BA2 C28 H28 SING N N 11 BA2 N29 H29 SING N N 12 BA2 C27 S25 SING N N 13 BA2 C27 H271 SING N N 14 BA2 C27 H272 SING N N 15 BA2 C26 S25 SING N N 16 BA2 C26 C24 SING N N 17 BA2 C26 H26 SING N N 18 BA2 C24 C23 SING N N 19 BA2 C24 H241 SING N N 20 BA2 C24 H242 SING N N 21 BA2 C23 C22 SING N N 22 BA2 C23 H231 SING N N 23 BA2 C23 H232 SING N N 24 BA2 C22 C21 SING N N 25 BA2 C22 H221 SING N N 26 BA2 C22 H222 SING N N 27 BA2 C21 C19 SING N N 28 BA2 C21 H211 SING N N 29 BA2 C21 H212 SING N N 30 BA2 C19 O20 DOUB N N 31 BA2 C19 N18 SING N N 32 BA2 N18 C17 SING N N 33 BA2 N18 H18 SING N N 34 BA2 C17 C16 SING N N 35 BA2 C17 H171 SING N N 36 BA2 C17 H172 SING N N 37 BA2 C16 C15 SING N N 38 BA2 C16 H161 SING N N 39 BA2 C16 H162 SING N N 40 BA2 C15 C14 SING N N 41 BA2 C15 H151 SING N N 42 BA2 C15 H152 SING N N 43 BA2 C14 N13 SING N N 44 BA2 C14 H141 SING N N 45 BA2 C14 H142 SING N N 46 BA2 N13 C8 SING N N 47 BA2 N13 H13 SING N N 48 BA2 C8 N9 SING Y N 49 BA2 C8 N7 DOUB Y N 50 BA2 N9 C4 SING Y N 51 BA2 N9 "C1'" SING N N 52 BA2 C4 C5 DOUB Y N 53 BA2 C4 N3 SING Y N 54 BA2 C5 N7 SING Y N 55 BA2 C5 C6 SING Y N 56 BA2 C6 N6 SING N N 57 BA2 C6 N1 DOUB Y N 58 BA2 N6 H6N1 SING N N 59 BA2 N6 H6N2 SING N N 60 BA2 N3 C2 DOUB Y N 61 BA2 C2 H2C SING N N 62 BA2 C2 N1 SING Y N 63 BA2 "C1'" "C2'" SING N N 64 BA2 "C1'" "O4'" SING N N 65 BA2 "C1'" "H1'" SING N N 66 BA2 "C2'" "O2'" SING N N 67 BA2 "C2'" "C3'" SING N N 68 BA2 "C2'" "H2'" SING N N 69 BA2 "O2'" HA SING N N 70 BA2 "C3'" "O3'" SING N N 71 BA2 "C3'" "C4'" SING N N 72 BA2 "C3'" "H3'" SING N N 73 BA2 "O3'" HB SING N N 74 BA2 "C4'" "O4'" SING N N 75 BA2 "C4'" "C5'" SING N N 76 BA2 "C4'" "H4'" SING N N 77 BA2 "C5'" N10 SING N N 78 BA2 "C5'" "H5'1" SING N N 79 BA2 "C5'" "H5'2" SING N N 80 BA2 N10 C11 SING N N 81 BA2 N10 H10 SING N N 82 BA2 C11 C12 SING N N 83 BA2 C11 H111 SING N N 84 BA2 C11 H112 SING N N 85 BA2 C12 H121 SING N N 86 BA2 C12 H122 SING N N 87 BA2 C12 H123 SING N N 88 # 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 BA2 SMILES ACDLabs 10.04 "O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCNc3nc5c(ncnc5n3C4OC(CNCC)C(O)C4O)N" BA2 SMILES_CANONICAL CACTVS 3.341 "CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc5c(N)ncnc25" BA2 SMILES CACTVS 3.341 "CCNC[CH]1O[CH]([CH](O)[CH]1O)n2c(NCCCCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)nc5c(N)ncnc25" BA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O" BA2 SMILES "OpenEye OEToolkits" 1.5.0 "CCNCC1C(C(C(O1)n2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O" BA2 InChI InChI 1.03 ;InChI=1S/C26H42N10O5S/c1-2-28-11-15-20(38)21(39)24(41-15)36-23-19(22(27)31-13-32-23)34-25(36)30-10-6-5-9-29-17(37)8-4-3-7-16-18-14(12-42-16)33-26(40)35-18/h13-16,18,20-21,24,28,38-39H,2-12H2,1H3,(H,29,37)(H,30,34)(H2,27,31,32)(H2,33,35,40)/t14-,15+,16-,18-,20+,21+,24+/m0/s1 ; BA2 InChIKey InChI 1.03 GZOCMSGHLSHCGU-DGWADGOTSA-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 BA2 "SYSTEMATIC NAME" ACDLabs 10.04 "5'-deoxy-5'-(ethylamino)-8-{[4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)butyl]amino}adenosine" BA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-6-yl]-N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(ethylaminomethyl)-3,4-dihydroxy-oxolan-2-yl]purin-8-yl]amino]butyl]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BA2 "Create component" 2007-02-07 RCSB BA2 "Modify descriptor" 2011-06-04 RCSB #