data_0Y1 # _chem_comp.id 0Y1 _chem_comp.name "5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-07 _chem_comp.pdbx_modified_date 2014-02-21 _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 510.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0Y1 _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 4GON _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 0Y1 CBC CBC C 0 1 Y N N 64.336 8.460 65.167 -5.686 1.166 0.696 CBC 0Y1 1 0Y1 CBG CBG C 0 1 Y N N 63.858 8.247 66.468 -6.373 0.155 0.023 CBG 0Y1 2 0Y1 CBH CBH C 0 1 Y N N 62.961 9.149 67.020 -7.693 0.324 -0.290 CBH 0Y1 3 0Y1 CBI CBI C 0 1 Y N N 62.544 10.257 66.294 -8.355 1.494 0.056 CBI 0Y1 4 0Y1 CBJ CBJ C 0 1 Y N N 63.007 10.461 65.026 -7.696 2.505 0.720 CBJ 0Y1 5 0Y1 CBD CBD C 0 1 Y N N 63.903 9.552 64.482 -6.353 2.354 1.049 CBD 0Y1 6 0Y1 NBE NBE N 0 1 Y N N 64.506 9.566 63.214 -5.438 3.157 1.693 NBE 0Y1 7 0Y1 CBF CBF C 0 1 Y N N 65.343 8.427 63.198 -4.227 2.523 1.759 CBF 0Y1 8 0Y1 CBB CBB C 0 1 Y N N 65.198 7.795 64.394 -4.311 1.315 1.180 CBB 0Y1 9 0Y1 CBA CBA C 0 1 N N N 65.937 6.526 64.772 -3.199 0.307 1.044 CBA 0Y1 10 0Y1 CAZ CAZ C 0 1 N N N 66.788 5.686 63.834 -2.530 0.466 -0.322 CAZ 0Y1 11 0Y1 NAR NAR N 0 1 N N N 66.420 4.243 63.704 -1.446 -0.516 -0.454 NAR 0Y1 12 0Y1 CAS CAS C 0 1 N N N 66.987 3.637 62.448 -1.977 -1.886 -0.482 CAS 0Y1 13 0Y1 CB CB C 0 1 N N N 68.419 3.118 62.446 -0.844 -2.878 -0.215 CB 0Y1 14 0Y1 CA CA C 0 1 N N S 69.434 3.636 61.472 -1.380 -4.307 -0.329 CA 0Y1 15 0Y1 C C C 0 1 N N N 70.615 4.256 62.173 -0.238 -5.283 -0.205 C 0Y1 16 0Y1 OXT OXT O 0 1 N N N 70.794 5.519 62.138 -0.024 -5.830 0.851 OXT 0Y1 17 0Y1 O O O 0 1 N N N 71.434 3.542 62.836 0.540 -5.544 -1.267 O 0Y1 18 0Y1 N N N 0 1 N N N 69.907 2.566 60.607 -2.353 -4.552 0.743 N 0Y1 19 0Y1 CAF CAF C 0 1 N N N 66.557 3.446 64.950 -0.630 -0.244 -1.644 CAF 0Y1 20 0Y1 CAA CAA C 0 1 N N R 65.333 3.141 65.705 0.293 0.945 -1.369 CAA 0Y1 21 0Y1 OAE OAE O 0 1 N N N 65.430 1.861 66.392 1.196 0.625 -0.298 OAE 0Y1 22 0Y1 CAB CAB C 0 1 N N S 64.988 4.117 66.777 1.148 1.245 -2.615 CAB 0Y1 23 0Y1 OAH OAH O 0 1 N N N 63.626 4.390 66.746 0.901 2.572 -3.085 OAH 0Y1 24 0Y1 CAC CAC C 0 1 N N R 65.299 3.435 68.046 2.607 1.110 -2.115 CAC 0Y1 25 0Y1 OAI OAI O 0 1 N N N 64.594 3.956 69.126 3.432 2.139 -2.666 OAI 0Y1 26 0Y1 CAD CAD C 0 1 N N R 64.927 2.024 67.707 2.444 1.291 -0.585 CAD 0Y1 27 0Y1 N9 N9 N 0 1 Y N N 65.433 0.956 68.611 3.549 0.649 0.131 N9 0Y1 28 0Y1 C8 C8 C 0 1 Y N N 66.635 0.884 69.231 3.580 -0.638 0.579 C8 0Y1 29 0Y1 N7 N7 N 0 1 Y N N 66.705 -0.263 69.933 4.715 -0.876 1.171 N7 0Y1 30 0Y1 C5 C5 C 0 1 Y N N 65.542 -0.937 69.748 5.481 0.241 1.142 C5 0Y1 31 0Y1 C4 C4 C 0 1 Y N N 64.724 -0.165 68.903 4.745 1.231 0.470 C4 0Y1 32 0Y1 N3 N3 N 0 1 Y N N 63.502 -0.631 68.574 5.284 2.434 0.301 N3 0Y1 33 0Y1 C2 C2 C 0 1 Y N N 63.031 -1.810 69.015 6.491 2.698 0.754 C2 0Y1 34 0Y1 N1 N1 N 0 1 Y N N 63.793 -2.564 69.829 7.222 1.799 1.388 N1 0Y1 35 0Y1 C6 C6 C 0 1 Y N N 65.028 -2.161 70.207 6.764 0.572 1.611 C6 0Y1 36 0Y1 N6 N6 N 0 1 N N N 65.855 -2.999 71.076 7.537 -0.363 2.276 N6 0Y1 37 0Y1 H1 H1 H 0 1 N N N 64.186 7.388 67.035 -5.864 -0.757 -0.250 H1 0Y1 38 0Y1 H2 H2 H 0 1 N N N 62.585 8.989 68.020 -8.224 -0.458 -0.812 H2 0Y1 39 0Y1 H3 H3 H 0 1 N N N 61.851 10.959 66.734 -9.398 1.612 -0.198 H3 0Y1 40 0Y1 H4 H4 H 0 1 N N N 62.681 11.317 64.455 -8.220 3.411 0.985 H4 0Y1 41 0Y1 H5 H5 H 0 1 N N N 64.373 10.235 62.483 -5.625 4.041 2.047 H5 0Y1 42 0Y1 H6 H6 H 0 1 N N N 65.981 8.115 62.385 -3.337 2.933 2.213 H6 0Y1 43 0Y1 H7 H7 H 0 1 N N N 65.164 5.843 65.154 -2.463 0.471 1.831 H7 0Y1 44 0Y1 H8 H8 H 0 1 N N N 66.609 6.815 65.594 -3.608 -0.699 1.134 H8 0Y1 45 0Y1 H9 H9 H 0 1 N N N 67.827 5.734 64.193 -3.266 0.303 -1.109 H9 0Y1 46 0Y1 H10 H10 H 0 1 N N N 66.725 6.137 62.833 -2.121 1.473 -0.411 H10 0Y1 47 0Y1 H12 H12 H 0 1 N N N 66.925 4.407 61.665 -2.743 -1.994 0.285 H12 0Y1 48 0Y1 H13 H13 H 0 1 N N N 66.339 2.789 62.181 -2.413 -2.086 -1.461 H13 0Y1 49 0Y1 H14 H14 H 0 1 N N N 68.356 2.032 62.282 -0.050 -2.728 -0.947 H14 0Y1 50 0Y1 H15 H15 H 0 1 N N N 68.823 3.315 63.450 -0.449 -2.717 0.788 H15 0Y1 51 0Y1 H16 H16 H 0 1 N N N 68.956 4.410 60.853 -1.865 -4.437 -1.297 H16 0Y1 52 0Y1 H17 H17 H 0 1 N N N 72.096 4.100 63.228 1.260 -6.177 -1.138 H17 0Y1 53 0Y1 H18 H18 H 0 1 N N N 69.129 2.148 60.137 -2.769 -5.467 0.651 H18 0Y1 54 0Y1 H19 H19 H 0 1 N N N 70.543 2.940 59.932 -1.927 -4.438 1.651 H19 0Y1 55 0Y1 H21 H21 H 0 1 N N N 67.022 2.487 64.677 -0.030 -1.122 -1.883 H21 0Y1 56 0Y1 H22 H22 H 0 1 N N N 67.228 4.001 65.622 -1.282 -0.010 -2.486 H22 0Y1 57 0Y1 H23 H23 H 0 1 N N N 64.491 3.097 64.998 -0.300 1.821 -1.104 H23 0Y1 58 0Y1 H24 H24 H 0 1 N N N 65.592 5.030 66.671 0.946 0.517 -3.401 H24 0Y1 59 0Y1 H25 H25 H 0 1 N N N 63.412 5.012 67.431 1.413 2.814 -3.868 H25 0Y1 60 0Y1 H26 H26 H 0 1 N N N 66.382 3.486 68.231 3.010 0.125 -2.350 H26 0Y1 61 0Y1 H27 H27 H 0 1 N N N 64.830 3.484 69.916 3.491 2.122 -3.631 H27 0Y1 62 0Y1 H28 H28 H 0 1 N N N 63.829 1.959 67.682 2.382 2.349 -0.328 H28 0Y1 63 0Y1 H29 H29 H 0 1 N N N 67.415 1.629 69.172 2.782 -1.355 0.459 H29 0Y1 64 0Y1 H30 H30 H 0 1 N N N 62.049 -2.150 68.719 6.900 3.685 0.600 H30 0Y1 65 0Y1 H31 H31 H 0 1 N N N 65.359 -3.838 71.301 7.196 -1.259 2.423 H31 0Y1 66 0Y1 H32 H32 H 0 1 N N N 66.706 -3.231 70.604 8.421 -0.123 2.595 H32 0Y1 67 # 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 0Y1 N CA SING N N 1 0Y1 CA C SING N N 2 0Y1 CA CB SING N N 3 0Y1 OXT C DOUB N N 4 0Y1 C O SING N N 5 0Y1 CB CAS SING N N 6 0Y1 CAS NAR SING N N 7 0Y1 CBF NBE SING Y N 8 0Y1 CBF CBB DOUB Y N 9 0Y1 NBE CBD SING Y N 10 0Y1 NAR CAZ SING N N 11 0Y1 NAR CAF SING N N 12 0Y1 CAZ CBA SING N N 13 0Y1 CBB CBA SING N N 14 0Y1 CBB CBC SING Y N 15 0Y1 CBD CBJ DOUB Y N 16 0Y1 CBD CBC SING Y N 17 0Y1 CAF CAA SING N N 18 0Y1 CBJ CBI SING Y N 19 0Y1 CBC CBG DOUB Y N 20 0Y1 CAA OAE SING N N 21 0Y1 CAA CAB SING N N 22 0Y1 CBI CBH DOUB Y N 23 0Y1 OAE CAD SING N N 24 0Y1 CBG CBH SING Y N 25 0Y1 OAH CAB SING N N 26 0Y1 CAB CAC SING N N 27 0Y1 CAD CAC SING N N 28 0Y1 CAD N9 SING N N 29 0Y1 CAC OAI SING N N 30 0Y1 N3 C4 DOUB Y N 31 0Y1 N3 C2 SING Y N 32 0Y1 N9 C4 SING Y N 33 0Y1 N9 C8 SING Y N 34 0Y1 C4 C5 SING Y N 35 0Y1 C2 N1 DOUB Y N 36 0Y1 C8 N7 DOUB Y N 37 0Y1 C5 N7 SING Y N 38 0Y1 C5 C6 DOUB Y N 39 0Y1 N1 C6 SING Y N 40 0Y1 C6 N6 SING N N 41 0Y1 CBG H1 SING N N 42 0Y1 CBH H2 SING N N 43 0Y1 CBI H3 SING N N 44 0Y1 CBJ H4 SING N N 45 0Y1 NBE H5 SING N N 46 0Y1 CBF H6 SING N N 47 0Y1 CBA H7 SING N N 48 0Y1 CBA H8 SING N N 49 0Y1 CAZ H9 SING N N 50 0Y1 CAZ H10 SING N N 51 0Y1 CAS H12 SING N N 52 0Y1 CAS H13 SING N N 53 0Y1 CB H14 SING N N 54 0Y1 CB H15 SING N N 55 0Y1 CA H16 SING N N 56 0Y1 O H17 SING N N 57 0Y1 N H18 SING N N 58 0Y1 N H19 SING N N 59 0Y1 CAF H21 SING N N 60 0Y1 CAF H22 SING N N 61 0Y1 CAA H23 SING N N 62 0Y1 CAB H24 SING N N 63 0Y1 OAH H25 SING N N 64 0Y1 CAC H26 SING N N 65 0Y1 OAI H27 SING N N 66 0Y1 CAD H28 SING N N 67 0Y1 C8 H29 SING N N 68 0Y1 C2 H30 SING N N 69 0Y1 N6 H31 SING N N 70 0Y1 N6 H32 SING N N 71 # 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 0Y1 SMILES ACDLabs 12.01 "O=C(O)C(N)CCN(CCc2c1ccccc1nc2)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O" 0Y1 InChI InChI 1.03 "InChI=1S/C24H30N8O5/c25-15(24(35)36)6-8-31(7-5-13-9-27-16-4-2-1-3-14(13)16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,9,11-12,15,17,19-20,23,27,33-34H,5-8,10,25H2,(H,35,36)(H2,26,28,29)/t15-,17+,19+,20+,23+/m0/s1" 0Y1 InChIKey InChI 1.03 OIXWDGFFHFFLEE-WUASKDLJSA-N 0Y1 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCN(CCc1c[nH]c2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O" 0Y1 SMILES CACTVS 3.370 "N[CH](CCN(CCc1c[nH]c2ccccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O" 0Y1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O" 0Y1 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)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 0Y1 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine" 0Y1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-azanyl-butanoic 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 0Y1 "Create component" 2012-09-07 RCSB 0Y1 "Initial release" 2014-02-26 RCSB #