77J

N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

Created:	2016-03-09
Last modified:	2017-03-29

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	6

2D diagram of 77J

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Chemical Component Summary
Name	N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
Systematic Name (OpenEye OEToolkits)	N-oxidanyl-3-[(6-oxidanylidene-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
Formula	C₁₃ H₁₃ N₃ O₃ S
Molecular Weight	291.326
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=1(NC(=O)C=C(N=1)c2ccccc2)SCCC(NO)=O
SMILES	CACTVS	3.385	ONC(=O)CCSC1=NC(=CC(=O)N1)c2ccccc2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C2=CC(=O)NC(=N2)SCCC(=O)NO
Canonical SMILES	CACTVS	3.385	ONC(=O)CCSC1=NC(=CC(=O)N1)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C2=CC(=O)NC(=N2)SCCC(=O)NO
InChI	InChI	1.03	InChI=1S/C13H13N3O3S/c17-11(16-19)6-7-20-13-14-10(8-12(18)15-13)9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H,16,17)(H,14,15,18)
InChIKey	InChI	1.03	WNPFBIDOQFZHQF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	16087122, 135541986
ChEMBL	CHEMBL413733

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.