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QA5

Summary
Name:2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine
Formula:C16 H23 N5 O S
Formal charge:0
Formula weight:333.452 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C16H23N5OS/c1-8(2)5-6-11-13(10(4)22)9(3)19-14(11)12-7-23-16(20-12)21-15(17)18/h7-8,19H,5-6H2,1-4H3,(H4,17,18,20,21)
InChIKeyInChI1.06YZWJPMSKJVDNPW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2
SMILESCACTVS3.385CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(c([nH]1)c2csc(n2)N=C(N)N)CCC(C)C)C(=O)C
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c([nH]1)c2csc(n2)N=C(N)N)CCC(C)C)C(=O)C

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PDB entries from 2024-10-09

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