data_OS2 # _chem_comp.id OS2 _chem_comp.name "(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-03 _chem_comp.pdbx_modified_date 2019-03-15 _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 317.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OS2 _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 6DYU _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 OS2 "O3'" O1 O 0 1 N N N -29.618 -36.926 -55.831 -1.351 2.729 1.811 "O3'" OS2 1 OS2 "C3'" C1 C 0 1 N N R -30.653 -35.940 -55.725 -1.465 2.151 0.510 "C3'" OS2 2 OS2 "C2'" C2 C 0 1 N N N -30.082 -34.738 -54.986 -0.073 1.782 -0.035 "C2'" OS2 3 OS2 "N1'" N1 N 0 1 N N N -29.230 -34.136 -56.034 -0.057 0.316 -0.227 "N1'" OS2 4 OS2 "C1'" C3 C 0 1 N N N -29.903 -34.318 -57.335 -1.474 -0.082 -0.425 "C1'" OS2 5 OS2 "C4'" C4 C 0 1 N N S -31.001 -35.331 -57.076 -2.238 0.814 0.582 "C4'" OS2 6 OS2 "C5'" C5 C 0 1 N N N -32.308 -34.581 -57.128 -3.691 1.005 0.143 "C5'" OS2 7 OS2 "S5'" S1 S 0 1 N N N -33.649 -35.671 -57.277 -4.565 -0.582 0.240 "S5'" OS2 8 OS2 C20 C6 C 0 1 N N N -33.650 -36.085 -59.024 -6.241 -0.159 -0.310 C20 OS2 9 OS2 C21 C7 C 0 1 N N N -34.776 -36.981 -59.236 -7.084 -1.366 -0.285 C21 OS2 10 OS2 C22 C8 C 0 1 N N N -35.783 -37.734 -59.357 -7.757 -2.328 -0.266 C22 OS2 11 OS2 C10 C9 C 0 1 N N N -28.772 -32.783 -55.774 0.761 -0.054 -1.390 C10 OS2 12 OS2 C9 C10 C 0 1 Y N N -29.707 -31.621 -55.884 2.214 0.200 -1.083 C9 OS2 13 OS2 C4 C11 C 0 1 Y N N -30.771 -31.194 -54.978 3.101 -0.661 -0.308 C4 OS2 14 OS2 N3 N2 N 0 1 Y N N -31.276 -31.758 -53.868 2.964 -1.830 0.325 N3 OS2 15 OS2 C8 C12 C 0 1 Y N N -29.661 -30.632 -56.843 2.941 1.262 -1.477 C8 OS2 16 OS2 N7 N3 N 0 1 Y N N -30.582 -29.665 -56.635 4.218 1.149 -1.011 N7 OS2 17 OS2 C5 C13 C 0 1 Y N N -31.286 -29.957 -55.521 4.350 -0.016 -0.292 C5 OS2 18 OS2 C6 C14 C 0 1 Y N N -32.401 -29.369 -54.802 5.401 -0.632 0.397 C6 OS2 19 OS2 N6 N4 N 0 1 N N N -32.916 -28.218 -55.257 6.654 -0.043 0.448 N6 OS2 20 OS2 N1 N5 N 0 1 Y N N -32.859 -29.981 -53.680 5.172 -1.793 1.001 N1 OS2 21 OS2 C2 C15 C 0 1 Y N N -32.308 -31.146 -53.259 3.984 -2.369 0.955 C2 OS2 22 OS2 H1 H1 H 0 1 N N N -29.429 -37.282 -54.970 -0.838 3.549 1.835 H1 OS2 23 OS2 H2 H2 H 0 1 N N N -31.551 -36.325 -55.221 -1.965 2.843 -0.168 H2 OS2 24 OS2 H3 H3 H 0 1 N N N -29.489 -35.046 -54.112 0.098 2.283 -0.988 H3 OS2 25 OS2 H4 H4 H 0 1 N N N -30.876 -34.047 -54.666 0.695 2.074 0.681 H4 OS2 26 OS2 H6 H6 H 0 1 N N N -29.195 -34.700 -58.085 -1.794 0.127 -1.446 H6 OS2 27 OS2 H7 H7 H 0 1 N N N -30.330 -33.367 -57.685 -1.615 -1.136 -0.185 H7 OS2 28 OS2 H8 H8 H 0 1 N N N -30.983 -36.110 -57.852 -2.189 0.394 1.587 H8 OS2 29 OS2 H9 H9 H 0 1 N N N -32.299 -33.903 -57.994 -4.177 1.727 0.799 H9 OS2 30 OS2 H10 H10 H 0 1 N N N -32.423 -33.995 -56.204 -3.716 1.371 -0.883 H10 OS2 31 OS2 H11 H11 H 0 1 N N N -32.709 -36.586 -59.296 -6.663 0.592 0.357 H11 OS2 32 OS2 H12 H12 H 0 1 N N N -33.769 -35.175 -59.630 -6.202 0.236 -1.324 H12 OS2 33 OS2 H13 H13 H 0 1 N N N -36.628 -38.366 -59.459 -8.358 -3.188 -0.249 H13 OS2 34 OS2 H14 H14 H 0 1 N N N -28.384 -32.776 -54.745 0.616 -1.111 -1.614 H14 OS2 35 OS2 H15 H15 H 0 1 N N N -27.949 -32.590 -56.478 0.461 0.544 -2.250 H15 OS2 36 OS2 H16 H16 H 0 1 N N N -28.966 -30.630 -57.669 2.569 2.083 -2.072 H16 OS2 37 OS2 H17 H17 H 0 1 N N N -30.720 -28.861 -57.214 4.928 1.792 -1.165 H17 OS2 38 OS2 H18 H18 H 0 1 N N N -33.653 -27.919 -54.650 6.810 0.805 0.004 H18 OS2 39 OS2 H19 H19 H 0 1 N N N -32.201 -27.520 -55.282 7.376 -0.478 0.928 H19 OS2 40 OS2 H20 H20 H 0 1 N N N -32.724 -31.613 -52.378 3.844 -3.315 1.458 H20 OS2 41 # # 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 OS2 C22 C21 TRIP N N 1 OS2 C21 C20 SING N N 2 OS2 C20 "S5'" SING N N 3 OS2 "C1'" "C4'" SING N N 4 OS2 "C1'" "N1'" SING N N 5 OS2 "S5'" "C5'" SING N N 6 OS2 "C5'" "C4'" SING N N 7 OS2 "C4'" "C3'" SING N N 8 OS2 C8 N7 SING Y N 9 OS2 C8 C9 DOUB Y N 10 OS2 N7 C5 SING Y N 11 OS2 "N1'" C10 SING N N 12 OS2 "N1'" "C2'" SING N N 13 OS2 C9 C10 SING N N 14 OS2 C9 C4 SING Y N 15 OS2 "O3'" "C3'" SING N N 16 OS2 "C3'" "C2'" SING N N 17 OS2 C5 C4 DOUB Y N 18 OS2 C5 C6 SING Y N 19 OS2 N6 C6 SING N N 20 OS2 C4 N3 SING Y N 21 OS2 C6 N1 DOUB Y N 22 OS2 N3 C2 DOUB Y N 23 OS2 N1 C2 SING Y N 24 OS2 "O3'" H1 SING N N 25 OS2 "C3'" H2 SING N N 26 OS2 "C2'" H3 SING N N 27 OS2 "C2'" H4 SING N N 28 OS2 "C1'" H6 SING N N 29 OS2 "C1'" H7 SING N N 30 OS2 "C4'" H8 SING N N 31 OS2 "C5'" H9 SING N N 32 OS2 "C5'" H10 SING N N 33 OS2 C20 H11 SING N N 34 OS2 C20 H12 SING N N 35 OS2 C22 H13 SING N N 36 OS2 C10 H14 SING N N 37 OS2 C10 H15 SING N N 38 OS2 C8 H16 SING N N 39 OS2 N7 H17 SING N N 40 OS2 N6 H18 SING N N 41 OS2 N6 H19 SING N N 42 OS2 C2 H20 SING N N 43 # # 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 OS2 SMILES ACDLabs 12.01 "OC3CN(Cc2c1ncnc(c1nc2)N)CC3CSCC#C" OS2 InChI InChI 1.03 "InChI=1S/C15H19N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h1,4,9,11-12,17,21H,3,5-8H2,(H2,16,18,19)/t11-,12+/m1/s1" OS2 InChIKey InChI 1.03 MQJBNGGMAUMWEV-NEPJUHHUSA-N OS2 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCC#C)C3)c[nH]c12" OS2 SMILES CACTVS 3.385 "Nc1ncnc2c(CN3C[CH](O)[CH](CSCC#C)C3)c[nH]c12" OS2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N" OS2 SMILES "OpenEye OEToolkits" 2.0.6 "C#CCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N" # # 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 OS2 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol" OS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-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 OS2 "Create component" 2018-07-03 RCSB OS2 "Initial release" 2019-03-20 RCSB ##