data_W8G # _chem_comp.id W8G _chem_comp.name "4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-15 _chem_comp.pdbx_modified_date 2015-01-16 _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 235.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W8G _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 4CLH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 W8G N1 N1 N 0 1 Y N N -1.267 17.989 28.115 -0.840 -1.534 0.002 N1 W8G 1 W8G C2 C2 C 0 1 Y N N -1.180 16.654 27.788 -2.142 -1.760 -0.130 C2 W8G 2 W8G N3 N3 N 0 1 Y N N -0.127 16.152 27.109 -3.035 -0.785 -0.132 N3 W8G 3 W8G C4 C4 C 0 1 Y N N 0.840 17.041 26.733 -2.655 0.485 0.001 C4 W8G 4 W8G C5 C5 C 0 1 Y N N 0.761 18.415 27.049 -1.284 0.767 0.144 C5 W8G 5 W8G C6 C6 C 0 1 Y N N -0.306 18.879 27.754 -0.371 -0.299 0.140 C6 W8G 6 W8G NAA NAA N 0 1 N N N -2.151 15.843 28.167 -2.581 -3.066 -0.271 NAA W8G 7 W8G CAB CAB C 0 1 Y N N 2.608 18.106 25.977 -2.425 2.710 0.196 CAB W8G 8 W8G CAC CAC C 0 1 Y N N 1.841 19.024 26.587 -1.177 2.220 0.267 CAC W8G 9 W8G CAD CAD C 0 1 N N N -1.174 20.360 30.321 3.138 -1.109 0.827 CAD W8G 10 W8G CAE CAE C 0 1 N N N 1.290 21.504 29.458 2.815 1.465 -0.292 CAE W8G 11 W8G CAF CAF C 0 1 N N N -1.519 20.701 28.893 1.737 -1.325 0.244 CAF W8G 12 W8G CAG CAG C 0 1 N N N 0.742 21.199 28.016 1.458 0.895 -0.720 CAG W8G 13 W8G NAJ NAJ N 0 1 Y N N 1.995 16.904 26.067 -3.319 1.680 0.037 NAJ W8G 14 W8G SAK SAK S 0 1 N N N 0.134 21.521 30.927 4.015 0.101 -0.211 SAK W8G 15 W8G NAP NAP N 0 1 N N N -0.385 20.241 28.102 0.986 -0.068 0.277 NAP W8G 16 W8G HNAA HNAA H 0 0 N N N -2.844 16.363 28.666 -1.941 -3.795 -0.272 HNAA W8G 17 W8G HNAB HNAB H 0 0 N N N -2.567 15.422 27.361 -3.528 -3.251 -0.368 HNAB W8G 18 W8G HAB HAB H 0 1 N N N 3.556 18.296 25.495 -2.686 3.756 0.255 HAB W8G 19 W8G HAC HAC H 0 1 N N N 2.066 20.076 26.684 -0.268 2.791 0.391 HAC W8G 20 W8G HAD HAD H 0 1 N N N -2.072 20.457 30.949 3.057 -0.728 1.844 HAD W8G 21 W8G HADA HADA H 0 0 N N N -0.801 19.327 30.372 3.684 -2.053 0.828 HADA W8G 22 W8G HAE HAE H 0 1 N N N 2.058 20.746 29.670 3.148 2.204 -1.021 HAE W8G 23 W8G HAEA HAEA H 0 0 N N N 1.758 22.498 29.414 2.723 1.931 0.689 HAEA W8G 24 W8G HAF HAF H 0 1 N N N -2.439 20.183 28.585 1.823 -1.669 -0.787 HAF W8G 25 W8G HAFA HAFA H 0 0 N N N -1.654 21.787 28.778 1.212 -2.077 0.833 HAFA W8G 26 W8G HAG HAG H 0 1 N N N 0.393 22.133 27.552 0.736 1.706 -0.810 HAG W8G 27 W8G HAGA HAGA H 0 0 N N N 1.546 20.764 27.404 1.563 0.396 -1.684 HAGA W8G 28 W8G HNAJ HNAJ H 0 0 N N N 2.349 16.046 25.694 -4.280 1.785 -0.039 HNAJ W8G 29 # 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 W8G N1 C2 DOUB Y N 1 W8G N1 C6 SING Y N 2 W8G C2 N3 SING Y N 3 W8G C2 NAA SING N N 4 W8G N3 C4 DOUB Y N 5 W8G C4 C5 SING Y N 6 W8G C4 NAJ SING Y N 7 W8G C5 C6 DOUB Y N 8 W8G C5 CAC SING Y N 9 W8G C6 NAP SING N N 10 W8G CAB CAC DOUB Y N 11 W8G CAB NAJ SING Y N 12 W8G CAD CAF SING N N 13 W8G CAD SAK SING N N 14 W8G CAE CAG SING N N 15 W8G CAE SAK SING N N 16 W8G CAF NAP SING N N 17 W8G CAG NAP SING N N 18 W8G NAA HNAA SING N N 19 W8G NAA HNAB SING N N 20 W8G CAB HAB SING N N 21 W8G CAC HAC SING N N 22 W8G CAD HAD SING N N 23 W8G CAD HADA SING N N 24 W8G CAE HAE SING N N 25 W8G CAE HAEA SING N N 26 W8G CAF HAF SING N N 27 W8G CAF HAFA SING N N 28 W8G CAG HAG SING N N 29 W8G CAG HAGA SING N N 30 W8G NAJ HNAJ SING N N 31 # 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 W8G SMILES ACDLabs 12.01 "n1c(nc3c(c1N2CCSCC2)ccn3)N" W8G InChI InChI 1.03 "InChI=1S/C10H13N5S/c11-10-13-8-7(1-2-12-8)9(14-10)15-3-5-16-6-4-15/h1-2H,3-6H2,(H3,11,12,13,14)" W8G InChIKey InChI 1.03 GXASLOKGYHGRQW-UHFFFAOYSA-N W8G SMILES_CANONICAL CACTVS 3.385 "Nc1nc2[nH]ccc2c(n1)N3CCSCC3" W8G SMILES CACTVS 3.385 "Nc1nc2[nH]ccc2c(n1)N3CCSCC3" W8G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1c(nc(n2)N)N3CCSCC3" W8G SMILES "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1c(nc(n2)N)N3CCSCC3" # 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 W8G "SYSTEMATIC NAME" ACDLabs 12.01 "4-(thiomorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine" W8G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-thiomorpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W8G "Create component" 2014-01-15 EBI W8G "Modify name" 2014-01-22 EBI W8G "Initial release" 2015-01-21 RCSB #