data_AS # _chem_comp.id AS _chem_comp.name ;2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE ; _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N5 O5 P S" _chem_comp.mon_nstd_parent_comp_id DA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 347.287 _chem_comp.one_letter_code A _chem_comp.three_letter_code AS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 8PSH _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 AS P P P 0 1 N N N 3.229 -8.628 -5.456 0.654 -0.386 -4.467 P AS 1 AS OP1 O1P O 0 1 N N N 4.164 -9.657 -5.964 1.433 -1.604 -5.176 OP1 AS 2 AS S2P S2P S 0 1 N N N 1.125 -8.951 -5.538 1.866 0.967 -4.052 S2P AS 3 AS OP3 O3P O 0 1 N Y N 3.541 -7.242 -6.240 -0.468 0.187 -5.468 OP3 AS 4 AS "O5'" O5* O 0 1 N N N 3.588 -8.348 -3.902 -0.047 -0.910 -3.117 "O5'" AS 5 AS "C5'" C5* C 0 1 N N N 4.916 -8.361 -3.402 -0.717 0.210 -2.538 "C5'" AS 6 AS "C4'" C4* C 0 1 N N R 4.895 -8.016 -1.905 -1.409 -0.221 -1.244 "C4'" AS 7 AS "O4'" O4* O 0 1 N N N 4.203 -6.795 -1.721 -0.436 -0.605 -0.245 "O4'" AS 8 AS "C3'" C3* C 0 1 N N S 4.149 -9.059 -1.066 -2.146 0.976 -0.592 "C3'" AS 9 AS "O3'" O3* O 0 1 N N N 5.016 -10.036 -0.510 -3.461 1.122 -1.134 "O3'" AS 10 AS "C2'" C2* C 0 1 N N N 3.477 -8.218 0.011 -2.206 0.550 0.894 "C2'" AS 11 AS "C1'" C1* C 0 1 N N R 3.676 -6.769 -0.412 -1.086 -0.498 1.032 "C1'" AS 12 AS N9 N9 N 0 1 Y N N 2.366 -6.090 -0.373 -0.121 -0.067 2.046 N9 AS 13 AS C8 C8 C 0 1 Y N N 1.398 -6.039 -1.345 0.988 0.694 1.832 C8 AS 14 AS N7 N7 N 0 1 Y N N 0.292 -5.461 -0.971 1.618 0.887 2.954 N7 AS 15 AS C5 C5 C 0 1 Y N N 0.533 -5.127 0.356 0.952 0.268 3.958 C5 AS 16 AS C6 C6 C 0 1 Y N N -0.250 -4.500 1.345 1.157 0.128 5.341 C6 AS 17 AS N6 N6 N 0 1 N N N -1.480 -4.032 1.108 2.247 0.716 5.959 N6 AS 18 AS N1 N1 N 0 1 Y N N 0.266 -4.376 2.583 0.277 -0.578 6.043 N1 AS 19 AS C2 C2 C 0 1 Y N N 1.482 -4.855 2.832 -0.765 -1.142 5.462 C2 AS 20 AS N3 N3 N 0 1 Y N N 2.318 -5.458 1.992 -0.994 -1.043 4.170 N3 AS 21 AS C4 C4 C 0 1 Y N N 1.778 -5.551 0.745 -0.169 -0.356 3.387 C4 AS 22 AS HOP1 1HOP H 0 0 N N N 5.102 -9.513 -5.927 1.838 -1.248 -5.978 HOP1 AS 23 AS HOP3 3HOP H 0 0 N N N 2.940 -6.581 -5.914 -1.073 -0.542 -5.657 HOP3 AS 24 AS "H5'" 1H5* H 0 1 N N N 5.521 -7.625 -3.932 -1.461 0.590 -3.238 "H5'" AS 25 AS "H5''" 2H5* H 0 0 N N N 5.358 -9.349 -3.534 0.007 0.994 -2.318 "H5''" AS 26 AS "H4'" H4* H 0 1 N N N 5.912 -7.906 -1.526 -2.103 -1.040 -1.435 "H4'" AS 27 AS "H3'" H3* H 0 1 N N N 3.379 -9.526 -1.680 -1.574 1.896 -0.711 "H3'" AS 28 AS "HO3'" *HO3 H 0 0 N Y N 4.553 -10.682 0.010 -3.896 1.820 -0.625 "HO3'" AS 29 AS "H2'" 1H2* H 0 1 N N N 2.422 -8.484 0.035 -3.174 0.107 1.126 "H2'" AS 30 AS "H2''" 2H2* H 0 0 N N N 3.926 -8.344 0.992 -2.011 1.404 1.543 "H2''" AS 31 AS "H1'" H1* H 0 1 N N N 4.394 -6.282 0.252 -1.513 -1.461 1.312 "H1'" AS 32 AS H8 H8 H 0 1 N N N 1.527 -6.454 -2.332 1.299 1.079 0.872 H8 AS 33 AS HN61 1HN6 H 0 0 N N N -1.879 -4.132 0.186 2.375 0.615 6.915 HN61 AS 34 AS HN62 2HN6 H 0 0 N N N -1.994 -3.566 1.843 2.884 1.226 5.435 HN62 AS 35 AS H2 H2 H 0 1 N N N 1.836 -4.732 3.845 -1.456 -1.708 6.071 H2 AS 36 # 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 AS P OP1 SING N N 1 AS P S2P DOUB N N 2 AS P OP3 SING N N 3 AS P "O5'" SING N N 4 AS OP1 HOP1 SING N N 5 AS OP3 HOP3 SING N N 6 AS "O5'" "C5'" SING N N 7 AS "C5'" "C4'" SING N N 8 AS "C5'" "H5'" SING N N 9 AS "C5'" "H5''" SING N N 10 AS "C4'" "O4'" SING N N 11 AS "C4'" "C3'" SING N N 12 AS "C4'" "H4'" SING N N 13 AS "O4'" "C1'" SING N N 14 AS "C3'" "O3'" SING N N 15 AS "C3'" "C2'" SING N N 16 AS "C3'" "H3'" SING N N 17 AS "O3'" "HO3'" SING N N 18 AS "C2'" "C1'" SING N N 19 AS "C2'" "H2'" SING N N 20 AS "C2'" "H2''" SING N N 21 AS "C1'" N9 SING N N 22 AS "C1'" "H1'" SING N N 23 AS N9 C8 SING Y N 24 AS N9 C4 SING Y N 25 AS C8 N7 DOUB Y N 26 AS C8 H8 SING N N 27 AS N7 C5 SING Y N 28 AS C5 C6 SING Y N 29 AS C5 C4 DOUB Y N 30 AS C6 N6 SING N N 31 AS C6 N1 DOUB Y N 32 AS N6 HN61 SING N N 33 AS N6 HN62 SING N N 34 AS N1 C2 SING Y N 35 AS C2 N3 DOUB Y N 36 AS C2 H2 SING N N 37 AS N3 C4 SING Y N 38 # 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 AS SMILES ACDLabs 10.04 "S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O" AS SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=S)O3" AS SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=S)O3" AS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=S)(O)O)O)N" AS SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)O)O)N" AS InChI InChI 1.03 "InChI=1S/C10H14N5O5PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(20-7)2-19-21(17,18)22/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,22)/t5-,6+,7+/m0/s1" AS InChIKey InChI 1.03 ULJYSQHUKIZEGB-RRKCRQDMSA-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 AS "SYSTEMATIC NAME" ACDLabs 10.04 "2'-deoxy-5'-O-thiophosphonoadenosine" AS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AS "Create component" 1999-07-08 RCSB AS "Modify descriptor" 2011-06-04 RCSB #