data_SYP # _chem_comp.id SYP _chem_comp.name "N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 2010-12-13 _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 269.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SYP _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 3PWY _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 SYP C1 C1 C 0 1 Y N N 89.099 26.867 11.139 1.510 -1.060 -0.000 C1 SYP 1 SYP C2 C2 C 0 1 Y N N 89.853 25.871 10.535 0.703 -2.193 -0.001 C2 SYP 2 SYP N3 N3 N 0 1 Y N N 91.054 26.178 9.999 1.276 -3.395 -0.001 N3 SYP 3 SYP C4 C4 C 0 1 Y N N 91.520 27.432 10.046 2.588 -3.519 0.000 C4 SYP 4 SYP N5 N5 N 0 1 Y N N 90.813 28.413 10.622 3.386 -2.471 0.001 N5 SYP 5 SYP C6 C6 C 0 1 Y N N 89.607 28.158 11.172 2.891 -1.235 0.001 C6 SYP 6 SYP N7 N7 N 0 1 N N N 88.898 29.156 11.753 3.739 -0.138 0.001 N7 SYP 7 SYP C8 C8 C 0 1 N N N 87.598 28.875 12.345 3.182 1.218 0.000 C8 SYP 8 SYP C9 C9 C 0 1 N N N 86.722 30.059 11.953 4.323 2.237 0.000 C9 SYP 9 SYP S10 S10 S 0 1 N N N 84.979 29.590 12.089 3.635 3.915 -0.000 S10 SYP 10 SYP N11 N11 N 0 1 N N N 89.389 24.599 10.484 -0.678 -2.073 -0.001 N11 SYP 11 SYP C12 C12 C 0 1 N N N 88.094 24.274 11.063 -1.298 -0.745 -0.000 C12 SYP 12 SYP C13 C13 C 0 1 N N N 87.212 23.906 9.877 -2.820 -0.893 -0.000 C13 SYP 13 SYP N14 N14 N 0 1 N N N 86.125 23.122 10.444 -3.440 0.435 0.000 N14 SYP 14 SYP C15 C15 C 0 1 N N N 86.118 21.812 10.672 -4.782 0.552 0.000 C15 SYP 15 SYP C16 C16 C 0 1 N N N 84.885 21.253 11.259 -5.420 1.917 0.001 C16 SYP 16 SYP O17 O17 O 0 1 N N N 87.066 21.088 10.418 -5.478 -0.442 -0.000 O17 SYP 17 SYP C18 C18 C 0 1 N N N 84.917 20.643 12.630 -6.943 1.770 0.000 C18 SYP 18 SYP H1 H1 H 0 1 N N N 88.137 26.642 11.574 1.077 -0.071 -0.004 H1 SYP 19 SYP H4 H4 H 0 1 N N N 92.483 27.657 9.612 3.021 -4.508 0.000 H4 SYP 20 SYP HN7 HN7 H 0 1 N N N 89.470 29.508 12.494 4.700 -0.267 0.001 HN7 SYP 21 SYP H8 H8 H 0 1 N N N 87.184 27.933 11.957 2.569 1.359 -0.890 H8 SYP 22 SYP H8A H8A H 0 1 N N N 87.674 28.786 13.439 2.569 1.359 0.890 H8A SYP 23 SYP H9 H9 H 0 1 N N N 86.928 30.906 12.625 4.936 2.096 0.891 H9 SYP 24 SYP H9A H9A H 0 1 N N N 86.943 30.352 10.916 4.937 2.096 -0.890 H9A SYP 25 SYP HS10 HS10 H 0 0 N N N 84.376 30.684 11.729 4.732 4.693 -0.000 HS10 SYP 26 SYP HN11 HN11 H 0 0 N N N 89.326 24.365 9.514 -1.234 -2.868 -0.001 HN11 SYP 27 SYP H12 H12 H 0 1 N N N 88.177 23.433 11.768 -0.985 -0.199 0.890 H12 SYP 28 SYP H12A H12A H 0 0 N N N 87.680 25.134 11.610 -0.985 -0.198 -0.890 H12A SYP 29 SYP H13 H13 H 0 1 N N N 86.828 24.807 9.377 -3.132 -1.439 -0.891 H13 SYP 30 SYP H13A H13A H 0 0 N N N 87.774 23.321 9.135 -3.132 -1.440 0.889 H13A SYP 31 SYP HN14 HN14 H 0 0 N N N 85.294 23.622 10.688 -2.884 1.229 0.001 HN14 SYP 32 SYP H16 H16 H 0 1 N N N 84.168 22.085 11.312 -5.108 2.464 0.891 H16 SYP 33 SYP H16A H16A H 0 0 N N N 84.557 20.454 10.577 -5.108 2.464 -0.889 H16A SYP 34 SYP H18 H18 H 0 1 N N N 83.912 20.283 12.895 -7.254 1.223 -0.890 H18 SYP 35 SYP H18A H18A H 0 0 N N N 85.623 19.799 12.639 -7.255 1.223 0.890 H18A SYP 36 SYP H18B H18B H 0 0 N N N 85.240 21.399 13.360 -7.403 2.757 0.001 H18B SYP 37 # 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 SYP C1 C2 DOUB Y N 1 SYP C1 C6 SING Y N 2 SYP C2 N3 SING Y N 3 SYP C2 N11 SING N N 4 SYP N3 C4 DOUB Y N 5 SYP C4 N5 SING Y N 6 SYP N5 C6 DOUB Y N 7 SYP C6 N7 SING N N 8 SYP N7 C8 SING N N 9 SYP C8 C9 SING N N 10 SYP C9 S10 SING N N 11 SYP N11 C12 SING N N 12 SYP C12 C13 SING N N 13 SYP C13 N14 SING N N 14 SYP N14 C15 SING N N 15 SYP C15 C16 SING N N 16 SYP C15 O17 DOUB N N 17 SYP C16 C18 SING N N 18 SYP C1 H1 SING N N 19 SYP C4 H4 SING N N 20 SYP N7 HN7 SING N N 21 SYP C8 H8 SING N N 22 SYP C8 H8A SING N N 23 SYP C9 H9 SING N N 24 SYP C9 H9A SING N N 25 SYP S10 HS10 SING N N 26 SYP N11 HN11 SING N N 27 SYP C12 H12 SING N N 28 SYP C12 H12A SING N N 29 SYP C13 H13 SING N N 30 SYP C13 H13A SING N N 31 SYP N14 HN14 SING N N 32 SYP C16 H16 SING N N 33 SYP C16 H16A SING N N 34 SYP C18 H18 SING N N 35 SYP C18 H18A SING N N 36 SYP C18 H18B SING N N 37 # 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 SYP SMILES ACDLabs 12.01 "O=C(NCCNc1ncnc(c1)NCCS)CC" SYP SMILES_CANONICAL CACTVS 3.370 "CCC(=O)NCCNc1cc(NCCS)ncn1" SYP SMILES CACTVS 3.370 "CCC(=O)NCCNc1cc(NCCS)ncn1" SYP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC(=O)NCCNc1cc(ncn1)NCCS" SYP SMILES "OpenEye OEToolkits" 1.7.0 "CCC(=O)NCCNc1cc(ncn1)NCCS" SYP InChI InChI 1.03 "InChI=1S/C11H19N5OS/c1-2-11(17)14-4-3-12-9-7-10(13-5-6-18)16-8-15-9/h7-8,18H,2-6H2,1H3,(H,14,17)(H2,12,13,15,16)" SYP InChIKey InChI 1.03 MXLYIGOSAJROJY-UHFFFAOYSA-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 SYP "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide" SYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[2-[[6-(2-sulfanylethylamino)pyrimidin-4-yl]amino]ethyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SYP "Create component" 2010-12-13 RCSB SYP "Modify aromatic_flag" 2011-06-04 RCSB SYP "Modify descriptor" 2011-06-04 RCSB #