VM4

6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Created:	2020-08-27
Last modified:	2020-12-30

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1 entries where VM4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	1
Bond Count	48
Aromatic Bond Count	17

2D diagram of VM4

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Chemical Component Summary
Name	6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)	6-[(1~{R})-1-(3-hydroxyphenyl)ethyl]sulfanyl-1-methyl-5-phenyl-pyrazolo[3,4-d]pyrimidin-4-one
Formula	C₂₀ H₁₈ N₄ O₂ S
Molecular Weight	378.448
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4cc(ccc4)O
SMILES	CACTVS	3.385	C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4cccc(O)c4
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)O)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
Canonical SMILES	CACTVS	3.385	C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4cccc(O)c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H](c1cccc(c1)O)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
InChI	InChI	1.03	InChI=1S/C20H18N4O2S/c1-13(14-7-6-10-16(25)11-14)27-20-22-18-17(12-21-23(18)2)19(26)24(20)15-8-4-3-5-9-15/h3-13,25H,1-2H3/t13-/m1/s1
InChIKey	InChI	1.03	RTSMRTUJWIBZAN-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	155289378

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.