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J1N

Summary
Name:2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid
Formula:C17 H17 N3 O3 S
Formal charge:0
Formula weight:343.4 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H17N3O3S/c1-2-12-13(10-6-4-3-5-7-10)14-15(18-9-19-16(14)24-12)20-11(8-21)17(22)23/h3-7,9,11,21H,2,8H2,1H3,(H,22,23)(H,18,19,20)/t11-/m1/s1
InChIKeyInChI1.03GHVRRAAYQDILFM-LLVKDONJSA-N
SMILES_CANONICALCACTVS3.385CCc1sc2ncnc(N[C@H](CO)C(O)=O)c2c1c3ccccc3
SMILESCACTVS3.385CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.6CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3
SMILESOpenEye OEToolkits2.0.6CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3

217705

PDB entries from 2024-03-27

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