data_1YC # _chem_comp.id 1YC _chem_comp.name "2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N10 O13 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-02 _chem_comp.pdbx_modified_date 2013-08-09 _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 674.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1YC _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 4LOI _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 1YC OAC OAC O 0 1 N N N 49.220 32.702 15.994 5.144 1.722 -0.548 OAC 1YC 1 1YC CBC CBC C 0 1 N N N 48.428 33.610 15.741 4.664 0.602 -0.513 CBC 1YC 2 1YC NAT NAT N 0 1 N N N 48.971 34.790 15.267 5.273 -0.391 0.171 NAT 1YC 3 1YC CBA CBA C 0 1 N N N 48.124 35.831 14.951 4.724 -1.638 0.208 CBA 1YC 4 1YC NAA NAA N 0 1 N N N 48.648 36.959 14.488 5.365 -2.628 0.911 NAA 1YC 5 1YC NAS NAS N 0 1 N N N 46.794 35.688 15.162 3.599 -1.921 -0.409 NAS 1YC 6 1YC CBG CBG C 0 1 Y N N 46.281 34.529 15.651 2.940 -0.988 -1.106 CBG 1YC 7 1YC CBE CBE C 0 1 Y N N 47.089 33.504 15.940 3.452 0.312 -1.182 CBE 1YC 8 1YC NAR NAR N 0 1 Y N N 46.325 32.523 16.436 2.593 1.040 -1.936 NAR 1YC 9 1YC CAL CAL C 0 1 Y N N 45.049 32.928 16.411 1.610 0.280 -2.323 CAL 1YC 10 1YC NBQ NBQ N 0 1 Y N N 45.034 34.179 15.961 1.780 -0.982 -1.833 NBQ 1YC 11 1YC CBO CBO C 0 1 N N R 43.812 34.997 15.752 0.885 -2.122 -2.045 CBO 1YC 12 1YC OAX OAX O 0 1 N N N 43.064 35.090 16.941 0.121 -1.925 -3.238 OAX 1YC 13 1YC CBK CBK C 0 1 N N R 41.655 34.784 16.661 -1.279 -2.067 -3.010 CBK 1YC 14 1YC CAN CAN C 0 1 N N N 41.219 33.441 17.280 -1.974 -0.713 -3.185 CAN 1YC 15 1YC OP3 OP3 O 0 1 N N N 42.060 32.397 16.843 -2.145 -0.104 -1.907 OP3 1YC 16 1YC "P2'" P2* P 0 1 N N N 41.718 30.827 17.106 -3.353 0.891 -1.545 "P2'" 1YC 17 1YC "O2'" O2* O 0 1 N N N 40.789 30.433 15.919 -3.276 1.272 0.021 "O2'" 1YC 18 1YC OP2 OP2 O 0 1 N N N 40.933 30.734 18.402 -4.758 0.168 -1.854 OP2 1YC 19 1YC OP1 OP1 O 0 1 N N N 43.066 30.107 17.047 -3.241 2.122 -2.360 OP1 1YC 20 1YC CBI CBI C 0 1 N N R 41.542 34.733 15.180 -1.466 -2.546 -1.556 CBI 1YC 21 1YC OAE OAE O 0 1 N N N 41.270 36.043 14.697 -1.733 -3.949 -1.522 OAE 1YC 22 1YC CBM CBM C 0 1 N N R 42.911 34.304 14.766 -0.111 -2.231 -0.875 CBM 1YC 23 1YC OAZ OAZ O 0 1 N N N 43.190 34.749 13.418 0.252 -3.285 0.015 OAZ 1YC 24 1YC PBS PBS P 0 1 N N N 43.363 33.657 12.248 -0.051 -3.203 1.599 PBS 1YC 25 1YC OAH OAH O 0 1 N N N 44.843 33.170 12.396 1.333 -3.286 2.417 OAH 1YC 26 1YC OAI OAI O 0 1 N N N 43.047 34.248 10.884 -0.928 -4.327 1.994 OAI 1YC 27 1YC "O5'" O5* O 0 1 N N N 42.408 32.364 12.544 -0.783 -1.808 1.920 "O5'" 1YC 28 1YC "C5'" C5* C 0 1 N N N 41.194 32.333 11.950 -1.212 -1.409 3.219 "C5'" 1YC 29 1YC "C4'" C4* C 0 1 N N R 40.429 31.114 12.457 -2.363 -0.409 3.077 "C4'" 1YC 30 1YC "O4'" O4* O 0 1 N N N 41.241 29.915 12.406 -1.872 0.919 3.241 "O4'" 1YC 31 1YC "C3'" C3* C 0 1 N N R 40.130 31.333 13.897 -2.942 -0.516 1.651 "C3'" 1YC 32 1YC "O3'" O3* O 0 1 N N N 38.942 30.643 14.278 -4.366 -0.407 1.679 "O3'" 1YC 33 1YC "C2'" C2* C 0 1 N N R 41.243 30.738 14.599 -2.320 0.688 0.900 "C2'" 1YC 34 1YC "C1'" C1* C 0 1 N N R 41.491 29.504 13.720 -1.921 1.667 2.021 "C1'" 1YC 35 1YC N9 N9 N 0 1 Y N N 42.873 29.091 13.690 -0.604 2.242 1.735 N9 1YC 36 1YC C8 C8 C 0 1 Y N N 43.935 29.818 13.297 0.594 1.779 2.189 C8 1YC 37 1YC N7 N7 N 0 1 Y N N 45.048 29.080 13.452 1.559 2.529 1.742 N7 1YC 38 1YC C5 C5 C 0 1 Y N N 44.686 27.880 13.943 1.042 3.519 0.975 C5 1YC 39 1YC C4 C4 C 0 1 Y N N 43.334 27.894 14.078 -0.351 3.343 0.957 C4 1YC 40 1YC N3 N3 N 0 1 Y N N 42.669 26.830 14.567 -1.100 4.192 0.260 N3 1YC 41 1YC C2 C2 C 0 1 Y N N 43.412 25.694 14.890 -0.547 5.182 -0.408 C2 1YC 42 1YC N1 N1 N 0 1 Y N N 44.782 25.688 14.734 0.758 5.385 -0.423 N1 1YC 43 1YC C6 C6 C 0 1 Y N N 45.395 26.778 14.257 1.586 4.594 0.251 C6 1YC 44 1YC N6 N6 N 0 1 N N N 46.731 26.787 14.094 2.952 4.813 0.228 N6 1YC 45 1YC H1 H1 H 0 1 N N N 49.960 34.887 15.155 6.106 -0.216 0.638 H1 1YC 46 1YC H2 H2 H 0 1 N N N 48.056 37.738 14.283 4.987 -3.520 0.947 H2 1YC 47 1YC H3 H3 H 0 1 N N N 49.635 37.030 14.344 6.196 -2.434 1.372 H3 1YC 48 1YC H4 H4 H 0 1 N N N 44.188 32.345 16.703 0.781 0.602 -2.936 H4 1YC 49 1YC H5 H5 H 0 1 N N N 44.084 35.993 15.373 1.467 -3.040 -2.125 H5 1YC 50 1YC H6 H6 H 0 1 N N N 41.012 35.585 17.055 -1.701 -2.798 -3.696 H6 1YC 51 1YC H7 H7 H 0 1 N N N 41.273 33.514 18.376 -1.362 -0.069 -3.816 H7 1YC 52 1YC H8 H8 H 0 1 N N N 40.184 33.222 16.977 -2.948 -0.862 -3.652 H8 1YC 53 1YC H9 H9 H 0 1 N N N 41.418 30.211 19.030 -4.871 -0.093 -2.779 H9 1YC 54 1YC H10 H10 H 0 1 N N N 40.783 34.004 14.861 -2.272 -1.993 -1.073 H10 1YC 55 1YC H11 H11 H 0 1 N N N 40.397 36.305 14.966 -2.542 -4.207 -1.984 H11 1YC 56 1YC H12 H12 H 0 1 N N N 43.016 33.213 14.854 -0.175 -1.284 -0.346 H12 1YC 57 1YC H13 H13 H 0 1 N N N 45.312 33.329 11.585 1.226 -3.234 3.377 H13 1YC 58 1YC H14 H14 H 0 1 N N N 41.318 32.264 10.859 -1.554 -2.283 3.774 H14 1YC 59 1YC H15 H15 H 0 1 N N N 40.637 33.249 12.199 -0.383 -0.939 3.749 H15 1YC 60 1YC H16 H16 H 0 1 N N N 39.499 30.988 11.884 -3.142 -0.620 3.807 H16 1YC 61 1YC H17 H17 H 0 1 N N N 40.055 32.409 14.114 -2.641 -1.456 1.187 H17 1YC 62 1YC H18 H18 H 0 1 N N N 38.769 30.795 15.200 -4.804 -1.103 2.188 H18 1YC 63 1YC H19 H19 H 0 1 N N N 42.126 31.394 14.603 -1.440 0.363 0.351 H19 1YC 64 1YC H20 H20 H 0 1 N N N 40.831 28.680 14.030 -2.664 2.460 2.103 H20 1YC 65 1YC H21 H21 H 0 1 N N N 43.899 30.829 12.919 0.724 0.916 2.827 H21 1YC 66 1YC H22 H22 H 0 1 N N N 42.911 24.814 15.265 -1.184 5.854 -0.965 H22 1YC 67 1YC H23 H23 H 0 1 N N N 47.108 25.905 14.376 3.546 4.222 0.715 H23 1YC 68 1YC H24 H24 H 0 1 N N N 46.948 26.950 13.132 3.315 5.558 -0.276 H24 1YC 69 # 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 1YC OAI PBS DOUB N N 1 1YC "C5'" "C4'" SING N N 2 1YC "C5'" "O5'" SING N N 3 1YC PBS OAH SING N N 4 1YC PBS "O5'" SING N N 5 1YC PBS OAZ SING N N 6 1YC "O4'" "C4'" SING N N 7 1YC "O4'" "C1'" SING N N 8 1YC "C4'" "C3'" SING N N 9 1YC C8 N7 DOUB Y N 10 1YC C8 N9 SING Y N 11 1YC OAZ CBM SING N N 12 1YC N7 C5 SING Y N 13 1YC N9 "C1'" SING N N 14 1YC N9 C4 SING Y N 15 1YC "C1'" "C2'" SING N N 16 1YC "C3'" "O3'" SING N N 17 1YC "C3'" "C2'" SING N N 18 1YC C5 C4 DOUB Y N 19 1YC C5 C6 SING Y N 20 1YC C4 N3 SING Y N 21 1YC N6 C6 SING N N 22 1YC C6 N1 DOUB Y N 23 1YC NAA CBA SING N N 24 1YC N3 C2 DOUB Y N 25 1YC "C2'" "O2'" SING N N 26 1YC OAE CBI SING N N 27 1YC N1 C2 SING Y N 28 1YC CBM CBI SING N N 29 1YC CBM CBO SING N N 30 1YC CBA NAS DOUB N N 31 1YC CBA NAT SING N N 32 1YC NAS CBG SING N N 33 1YC CBI CBK SING N N 34 1YC NAT CBC SING N N 35 1YC CBG CBE DOUB Y N 36 1YC CBG NBQ SING Y N 37 1YC CBC CBE SING N N 38 1YC CBC OAC DOUB N N 39 1YC CBO NBQ SING N N 40 1YC CBO OAX SING N N 41 1YC "O2'" "P2'" SING N N 42 1YC CBE NAR SING Y N 43 1YC NBQ CAL SING Y N 44 1YC CAL NAR DOUB Y N 45 1YC CBK OAX SING N N 46 1YC CBK CAN SING N N 47 1YC OP3 "P2'" SING N N 48 1YC OP3 CAN SING N N 49 1YC OP1 "P2'" DOUB N N 50 1YC "P2'" OP2 SING N N 51 1YC NAT H1 SING N N 52 1YC NAA H2 SING N N 53 1YC NAA H3 SING N N 54 1YC CAL H4 SING N N 55 1YC CBO H5 SING N N 56 1YC CBK H6 SING N N 57 1YC CAN H7 SING N N 58 1YC CAN H8 SING N N 59 1YC OP2 H9 SING N N 60 1YC CBI H10 SING N N 61 1YC OAE H11 SING N N 62 1YC CBM H12 SING N N 63 1YC OAH H13 SING N N 64 1YC "C5'" H14 SING N N 65 1YC "C5'" H15 SING N N 66 1YC "C4'" H16 SING N N 67 1YC "C3'" H17 SING N N 68 1YC "O3'" H18 SING N N 69 1YC "C2'" H19 SING N N 70 1YC "C1'" H20 SING N N 71 1YC C8 H21 SING N N 72 1YC C2 H22 SING N N 73 1YC N6 H23 SING N N 74 1YC N6 H24 SING N N 75 # 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 1YC SMILES ACDLabs 12.01 "O=C7NC(=Nc1c7ncn1C5OC6COP(=O)(O)OC4C(O)C(OC4n2c3ncnc(N)c3nc2)COP(=O)(O)OC5C6O)N" 1YC InChI InChI 1.03 ;InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)6(40-18)1-38-45(36,37)43-13-11(32)7(2-39-44(34,35)42-12)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 ; 1YC InChIKey InChI 1.03 BQZWXNITEWDGCM-INFSMZHSSA-N 1YC SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[C@@H]3[C@@H]4O)O[C@H]5n6cnc7c(N)ncnc67" 1YC SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]3[CH]4O)O[CH]5n6cnc7c(N)ncnc67" 1YC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)N)O)O)O)N" 1YC SMILES "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)O)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 1YC "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-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 1YC "Create component" 2013-08-02 RCSB 1YC "Initial release" 2013-08-14 RCSB #