H0X

[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile

Created:	2016-03-16
Last modified:	2017-03-29

Find Related PDB Entry
1 entries where H0X is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	6

2D diagram of H0X

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile
Systematic Name (OpenEye OEToolkits)	2-[(6-oxidanylidene-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]ethanenitrile
Formula	C₁₂ H₉ N₃ O S
Molecular Weight	243.284
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C#N)SC=2NC(C=C(c1ccccc1)N=2)=O
SMILES	CACTVS	3.385	O=C1NC(=NC(=C1)c2ccccc2)SCC#N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C2=CC(=O)NC(=N2)SCC#N
Canonical SMILES	CACTVS	3.385	O=C1NC(=NC(=C1)c2ccccc2)SCC#N
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C2=CC(=O)NC(=N2)SCC#N
InChI	InChI	1.03	InChI=1S/C12H9N3OS/c13-6-7-17-12-14-10(8-11(16)15-12)9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,15,16)
InChIKey	InChI	1.03	LOXMFYYAURQRNF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	7527791, 135561469

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.