data_4CT # _chem_comp.id 4CT _chem_comp.name "(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 Cl 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 2010-07-29 _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 389.902 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4CT _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 3O4V _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 4CT N1 N1 N 0 1 Y N N 43.352 84.174 40.338 7.146 -1.461 0.329 N1 4CT 1 4CT CL1 CL1 CL 0 0 N N N 50.191 94.584 41.876 -8.659 0.485 -0.914 CL1 4CT 2 4CT C2 C2 C 0 1 Y N N 44.720 83.947 40.358 6.034 -2.172 0.386 C2 4CT 3 4CT N3 N3 N 0 1 Y N N 45.478 84.202 41.450 4.878 -1.706 -0.032 N3 4CT 4 4CT C4 C4 C 0 1 Y N N 44.916 84.720 42.571 4.789 -0.473 -0.538 C4 4CT 5 4CT C5 C5 C 0 1 Y N N 43.537 85.007 42.563 5.948 0.320 -0.617 C5 4CT 6 4CT C6 C6 C 0 1 Y N N 42.778 84.732 41.424 7.152 -0.225 -0.158 C6 4CT 7 4CT N6 N6 N 0 1 N N N 41.418 85.017 41.405 8.326 0.510 -0.211 N6 4CT 8 4CT N7 N7 N 0 1 Y N N 43.220 85.576 43.791 5.582 1.526 -1.168 N7 4CT 9 4CT C8 C8 C 0 1 Y N N 44.400 85.619 44.542 4.245 1.523 -1.438 C8 4CT 10 4CT C9 C9 C 0 1 Y N N 45.504 85.079 43.796 3.707 0.342 -1.080 C9 4CT 11 4CT "C1'" "C1'" C 0 1 N N N 47.803 87.333 43.976 0.236 -0.526 0.055 "C1'" 4CT 12 4CT "N1'" "N1'" N 0 1 N N N 47.857 85.865 43.700 1.590 0.084 0.085 "N1'" 4CT 13 4CT C10 C10 C 0 1 N N N 46.957 84.926 44.374 2.262 -0.062 -1.214 C10 4CT 14 4CT C11 C11 C 0 1 Y N N 49.407 93.017 41.398 -7.043 0.018 -0.484 C11 4CT 15 4CT C13 C13 C 0 1 Y N N 50.235 91.900 41.321 -6.717 -1.323 -0.378 C13 4CT 16 4CT C14 C14 C 0 1 Y N N 49.614 90.662 40.981 -5.433 -1.697 -0.036 C14 4CT 17 4CT "C2'" "C2'" C 0 1 N N N 48.481 85.428 42.450 1.339 1.515 0.396 "C2'" 4CT 18 4CT "C3'" "C3'" C 0 1 N N R 49.154 86.753 42.014 0.205 1.492 1.443 "C3'" 4CT 19 4CT "O3'" "O3'" O 0 1 N N N 50.451 86.700 42.698 0.748 1.549 2.764 "O3'" 4CT 20 4CT "C4'" "C4'" C 0 1 N N S 48.300 87.877 42.575 -0.521 0.149 1.219 "C4'" 4CT 21 4CT "C5'" "C5'" C 0 1 N N N 47.098 88.290 41.680 -1.981 0.392 0.834 "C5'" 4CT 22 4CT "S6'" "S6'" S 0 1 N N N 47.672 89.032 40.128 -2.827 -1.200 0.637 "S6'" 4CT 23 4CT "C7'" "C7'" C 0 1 Y N N 48.220 90.578 40.624 -4.467 -0.726 0.201 "C7'" 4CT 24 4CT "C8'" "C8'" C 0 1 Y N N 47.461 91.756 40.646 -4.798 0.619 0.094 "C8'" 4CT 25 4CT "C9'" "C9'" C 0 1 Y N N 48.039 92.945 41.111 -6.083 0.987 -0.254 "C9'" 4CT 26 4CT H2 H2 H 0 1 N N N 45.197 83.553 39.472 6.076 -3.173 0.790 H2 4CT 27 4CT HN6 HN6 H 0 1 N N N 41.033 84.747 40.523 9.155 0.122 0.110 HN6 4CT 28 4CT HN6A HN6A H 0 0 N N N 40.961 84.511 42.137 8.319 1.411 -0.569 HN6A 4CT 29 4CT HN7 HN7 H 0 1 N N N 42.318 85.895 44.083 6.184 2.267 -1.339 HN7 4CT 30 4CT H8 H8 H 0 1 N N N 44.472 86.006 45.548 3.698 2.346 -1.875 H8 4CT 31 4CT "H1'" "H1'" H 0 1 N N N 46.794 87.684 44.240 -0.257 -0.312 -0.893 "H1'" 4CT 32 4CT "H1'A" "H1'A" H 0 0 N N N 48.452 87.638 44.810 0.301 -1.602 0.218 "H1'A" 4CT 33 4CT H10 H10 H 0 1 N N N 46.946 85.141 45.453 1.773 0.576 -1.950 H10 4CT 34 4CT H10A H10A H 0 0 N N N 47.310 83.898 44.207 2.203 -1.101 -1.538 H10A 4CT 35 4CT H13 H13 H 0 1 N N N 51.296 91.968 41.510 -7.468 -2.077 -0.562 H13 4CT 36 4CT H14 H14 H 0 1 N N N 50.207 89.759 40.991 -5.179 -2.744 0.047 H14 4CT 37 4CT "H2'" "H2'" H 0 1 N N N 49.203 84.611 42.596 2.233 1.976 0.814 "H2'" 4CT 38 4CT "H2'A" "H2'A" H 0 0 N N N 47.751 85.058 41.715 1.018 2.048 -0.500 "H2'A" 4CT 39 4CT "H3'" "H3'" H 0 1 N N N 49.264 86.900 40.929 -0.479 2.326 1.280 "H3'" 4CT 40 4CT "HO3'" "HO3'" H 0 0 N N N 50.950 87.482 42.492 1.254 2.352 2.947 "HO3'" 4CT 41 4CT "H4'" "H4'" H 0 1 N N N 48.893 88.801 42.643 -0.462 -0.467 2.117 "H4'" 4CT 42 4CT "H5'" "H5'" H 0 1 N N N 46.499 87.396 41.450 -2.472 0.970 1.617 "H5'" 4CT 43 4CT "H5'A" "H5'A" H 0 0 N N N 46.483 89.024 42.222 -2.022 0.944 -0.105 "H5'A" 4CT 44 4CT "H8'" "H8'" H 0 1 N N N 46.436 91.748 40.306 -4.050 1.376 0.278 "H8'" 4CT 45 4CT "H9'" "H9'" H 0 1 N N N 47.420 93.819 41.250 -6.339 2.033 -0.342 "H9'" 4CT 46 # 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 4CT N1 C2 DOUB Y N 1 4CT N1 C6 SING Y N 2 4CT CL1 C11 SING N N 3 4CT C2 N3 SING Y N 4 4CT N3 C4 DOUB Y N 5 4CT C4 C5 SING Y N 6 4CT C4 C9 SING Y N 7 4CT C5 C6 DOUB Y N 8 4CT C5 N7 SING Y N 9 4CT C6 N6 SING N N 10 4CT N7 C8 SING Y N 11 4CT C8 C9 DOUB Y N 12 4CT C9 C10 SING N N 13 4CT "C1'" "N1'" SING N N 14 4CT "C1'" "C4'" SING N N 15 4CT "N1'" C10 SING N N 16 4CT "N1'" "C2'" SING N N 17 4CT C11 C13 DOUB Y N 18 4CT C11 "C9'" SING Y N 19 4CT C13 C14 SING Y N 20 4CT C14 "C7'" DOUB Y N 21 4CT "C2'" "C3'" SING N N 22 4CT "C3'" "O3'" SING N N 23 4CT "C3'" "C4'" SING N N 24 4CT "C4'" "C5'" SING N N 25 4CT "C5'" "S6'" SING N N 26 4CT "S6'" "C7'" SING N N 27 4CT "C7'" "C8'" SING Y N 28 4CT "C8'" "C9'" DOUB Y N 29 4CT C2 H2 SING N N 30 4CT N6 HN6 SING N N 31 4CT N6 HN6A SING N N 32 4CT N7 HN7 SING N N 33 4CT C8 H8 SING N N 34 4CT "C1'" "H1'" SING N N 35 4CT "C1'" "H1'A" SING N N 36 4CT C10 H10 SING N N 37 4CT C10 H10A SING N N 38 4CT C13 H13 SING N N 39 4CT C14 H14 SING N N 40 4CT "C2'" "H2'" SING N N 41 4CT "C2'" "H2'A" SING N N 42 4CT "C3'" "H3'" SING N N 43 4CT "O3'" "HO3'" SING N N 44 4CT "C4'" "H4'" SING N N 45 4CT "C5'" "H5'" SING N N 46 4CT "C5'" "H5'A" SING N N 47 4CT "C8'" "H8'" SING N N 48 4CT "C9'" "H9'" SING N N 49 # 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 4CT SMILES ACDLabs 12.01 "Clc4ccc(SCC3CN(Cc2cnc1c2ncnc1N)CC3O)cc4" 4CT SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4ccc(Cl)cc4)C3)c[nH]c12" 4CT SMILES CACTVS 3.370 "Nc1ncnc2c(CN3C[CH](O)[CH](CSc4ccc(Cl)cc4)C3)c[nH]c12" 4CT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1SC[C@H]2C[N@](C[C@@H]2O)Cc3c[nH]c4c3ncnc4N)Cl" 4CT SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N)Cl" 4CT InChI InChI 1.03 "InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/t12-,15+/m1/s1" 4CT InChIKey InChI 1.03 MZZBHZOHYGEGEE-DOMZBBRYSA-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 4CT "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol" 4CT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1S,3R,4S)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]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 4CT "Create component" 2010-07-29 RCSB 4CT "Modify aromatic_flag" 2011-06-04 RCSB 4CT "Modify descriptor" 2011-06-04 RCSB #