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WY1

Summary
Name:2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID
Formula:C14 H14 Cl N3 O2 S
Formal charge:0
Formula weight:323.798 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid
OpenEye OEToolkits1.9.22-[4-chloranyl-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl]sulfanylethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C
InChIInChI1.03InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyInChI1.03SZRPDCCEHVWOJX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
SMILESCACTVS3.385Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl
SMILESOpenEye OEToolkits1.9.2Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl

218500

PDB entries from 2024-04-17

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