1UA

2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

Created:	2013-06-05
Last modified:	2014-12-10

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1 entries where 1UA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	6

2D diagram of 1UA

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Chemical Component Summary
Name	2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)	2-[(4-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
Formula	C₁₅ H₁₆ N₂ O S
Molecular Weight	272.365
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C3=C(N=C(SCc1ccc(cc1)C)N2)CCC3
SMILES	CACTVS	3.385	Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)CSC2=NC3=C(CCC3)C(=O)N2
Canonical SMILES	CACTVS	3.385	Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)CSC2=NC3=C(CCC3)C(=O)N2
InChI	InChI	1.03	InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
InChIKey	InChI	1.03	SEZPRMPVJMVCBV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1371684
PubChem	5310608, 135412231, 2072958
ChEMBL	CHEMBL1371684

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.