Chemical Components in the PDB

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VMJ : Summary

Code

VMJ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.7 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-[(1~{R})-1-phenylethyl]sulfanyl-pyrazolo[3,4-d]pyrimidin-4-one

Formula

C21 H20 N4 O2 S

Formal charge

0

Molecular weight

392.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(c1ccc(cc1)CO)C(=Nc3c2cnn3C)SC(C)c4ccccc4
SMILES CACTVS 3.385 C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CO
Canonical SMILES CACTVS 3.385 C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CO

IUPAC InChI

InChI=1S/C21H20N4O2S/c1-14(16-6-4-3-5-7-16)28-21-23-19-18(12-22-24(19)2)20(27)25(21)17-10-8-15(13-26)9-11-17/h3-12,14,26H,13H2,1-2H3/t14-/m1/s1

IUPAC InChI key

CXENUIKHQIZUDG-CQSZACIVSA-N
VMJ

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-27

Last modified at

2020-12-25

Status

Released

Obsoleted

Not Assigned