data_MTP # _chem_comp.id MTP _chem_comp.name "2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 298.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MTP _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 1PR4 _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 MTP "O5'" "O5'" O 0 1 N N N 93.442 65.549 17.394 -4.972 -2.301 0.952 "O5'" MTP 1 MTP "C5'" "C5'" C 0 1 N N N 92.968 64.506 18.224 -4.766 -1.381 -0.121 "C5'" MTP 2 MTP "C4'" "C4'" C 0 1 N N R 93.438 64.680 19.668 -3.758 -0.313 0.309 "C4'" MTP 3 MTP "O4'" "O4'" O 0 1 N N N 92.984 65.898 20.289 -2.455 -0.902 0.510 "O4'" MTP 4 MTP "C1'" "C1'" C 0 1 N N R 91.650 65.735 20.861 -1.522 0.196 0.418 "C1'" MTP 5 MTP N9 N9 N 0 1 Y N N 90.757 66.585 20.004 -0.177 -0.301 0.116 N9 MTP 6 MTP C8 C8 C 0 1 Y N N 90.630 67.926 19.681 0.130 -1.496 -0.463 C8 MTP 7 MTP N7 N7 N 0 1 Y N N 89.612 68.132 18.810 1.420 -1.613 -0.583 N7 MTP 8 MTP C5 C5 C 0 1 Y N N 89.078 66.923 18.566 2.021 -0.502 -0.096 C5 MTP 9 MTP C6 C6 C 0 1 Y N N 87.993 66.659 17.702 3.355 -0.079 0.042 C6 MTP 10 MTP S6 S6 S 0 1 N N N 87.105 67.917 16.738 4.685 -1.097 -0.504 S6 MTP 11 MTP CS CS C 0 1 N N N 85.891 66.786 15.902 6.088 -0.038 -0.076 CS MTP 12 MTP N1 N1 N 0 1 Y N N 87.645 65.337 17.632 3.589 1.110 0.591 N1 MTP 13 MTP C2 C2 C 0 1 Y N N 88.318 64.401 18.349 2.598 1.879 1.003 C2 MTP 14 MTP N3 N3 N 0 1 Y N N 89.370 64.595 19.192 1.335 1.522 0.898 N3 MTP 15 MTP C4 C4 C 0 1 Y N N 89.718 65.930 19.260 1.004 0.352 0.363 C4 MTP 16 MTP "C2'" "C2'" C 0 1 N N R 91.623 64.196 21.104 -2.047 1.068 -0.744 "C2'" MTP 17 MTP "O2'" "O2'" O 0 1 N N N 91.434 64.059 22.500 -1.865 2.456 -0.459 "O2'" MTP 18 MTP "C3'" "C3'" C 0 1 N N S 92.970 63.606 20.610 -3.553 0.723 -0.819 "C3'" MTP 19 MTP "O3'" "O3'" O 0 1 N N N 93.961 63.502 21.629 -4.347 1.887 -0.579 "O3'" MTP 20 MTP "H5'" "H5'" H 0 1 N N N 93.150 65.441 16.497 -5.612 -2.956 0.640 "H5'" MTP 21 MTP "H5'1" "1H5'" H 0 0 N N N 93.250 63.505 17.822 -5.712 -0.905 -0.378 "H5'1" MTP 22 MTP "H5'2" "2H5'" H 0 0 N N N 91.859 64.410 18.165 -4.380 -1.915 -0.989 "H5'2" MTP 23 MTP "H4'" "H4'" H 0 1 N N N 94.545 64.660 19.534 -4.095 0.181 1.221 "H4'" MTP 24 MTP "H1'" "H1'" H 0 1 N N N 91.283 66.113 21.844 -1.515 0.766 1.347 "H1'" MTP 25 MTP H8 H8 H 0 1 N N N 91.267 68.737 20.073 -0.592 -2.237 -0.775 H8 MTP 26 MTP HS1 1HS H 0 1 N N N 85.275 66.135 16.565 6.087 0.151 0.998 HS1 MTP 27 MTP HS2 2HS H 0 1 N N N 85.346 67.558 15.310 7.017 -0.534 -0.356 HS2 MTP 28 MTP HS3 3HS H 0 1 N N N 86.316 65.927 15.333 6.006 0.909 -0.611 HS3 MTP 29 MTP H2 H2 H 0 1 N N N 87.969 63.361 18.233 2.833 2.837 1.443 H2 MTP 30 MTP "H2'" "H2'" H 0 1 N N N 90.819 63.650 20.557 -1.548 0.801 -1.676 "H2'" MTP 31 MTP H1 H1 H 0 1 N N N 91.418 63.121 22.648 -2.266 2.946 -1.190 H1 MTP 32 MTP "H3'" "H3'" H 0 1 N N N 92.831 62.578 20.201 -3.799 0.287 -1.787 "H3'" MTP 33 MTP H3 H3 H 0 1 N N N 93.665 62.823 22.224 -5.270 1.600 -0.577 H3 MTP 34 # # 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 MTP "O5'" "C5'" SING N N 1 MTP "O5'" "H5'" SING N N 2 MTP "C5'" "C4'" SING N N 3 MTP "C5'" "H5'1" SING N N 4 MTP "C5'" "H5'2" SING N N 5 MTP "C4'" "O4'" SING N N 6 MTP "C4'" "C3'" SING N N 7 MTP "C4'" "H4'" SING N N 8 MTP "O4'" "C1'" SING N N 9 MTP "C1'" N9 SING N N 10 MTP "C1'" "C2'" SING N N 11 MTP "C1'" "H1'" SING N N 12 MTP N9 C8 SING Y N 13 MTP N9 C4 SING Y N 14 MTP C8 N7 DOUB Y N 15 MTP C8 H8 SING N N 16 MTP N7 C5 SING Y N 17 MTP C5 C6 DOUB Y N 18 MTP C5 C4 SING Y N 19 MTP C6 S6 SING N N 20 MTP C6 N1 SING Y N 21 MTP S6 CS SING N N 22 MTP CS HS1 SING N N 23 MTP CS HS2 SING N N 24 MTP CS HS3 SING N N 25 MTP N1 C2 DOUB Y N 26 MTP C2 N3 SING Y N 27 MTP C2 H2 SING N N 28 MTP N3 C4 DOUB Y N 29 MTP "C2'" "O2'" SING N N 30 MTP "C2'" "C3'" SING N N 31 MTP "C2'" "H2'" SING N N 32 MTP "O2'" H1 SING N N 33 MTP "C3'" "O3'" SING N N 34 MTP "C3'" "H3'" SING N N 35 MTP "O3'" H3 SING N N 36 # # 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 MTP SMILES ACDLabs 10.04 "n2c1c(ncnc1SC)n(c2)C3OC(C(O)C3O)CO" MTP SMILES_CANONICAL CACTVS 3.341 "CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" MTP SMILES CACTVS 3.341 "CSc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O" MTP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O" MTP SMILES "OpenEye OEToolkits" 1.5.0 "CSc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O" MTP InChI InChI 1.03 "InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1" MTP InChIKey InChI 1.03 ZDRFDHHANOYUTE-IOSLPCCCSA-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 MTP "SYSTEMATIC NAME" ACDLabs 10.04 "6-(methylsulfanyl)-9-beta-D-ribofuranosyl-9H-purine" MTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MTP "Create component" 2003-06-23 RCSB MTP "Modify descriptor" 2011-06-04 RCSB MTP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MTP _pdbx_chem_comp_synonyms.name 9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##