WY1

2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID

Created:	2012-10-02
Last modified:	2014-09-05

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7 entries where WY1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of WY1

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Chemical Component Summary
Name	2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID
Systematic Name (OpenEye OEToolkits)	2-[4-chloranyl-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl]sulfanylethanoic acid
Formula	C₁₄ H₁₄ Cl N₃ O₂ S
Molecular Weight	323.798
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C
SMILES	CACTVS	3.385	Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl
Canonical SMILES	CACTVS	3.385	Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	SZRPDCCEHVWOJX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL295416
PubChem	5694
ChEMBL	CHEMBL295416
ChEBI	CHEBI:32509
CCDC/CSD	IXIJOQ

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