Chemical Components in the PDB

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VSH : Summary

Code

VSH

One-letter code

X

Molecule name

tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
OpenEye OEToolkits 1.7.6 tert-butyl N-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]carbamate

Formula

C20 H26 N6 O3

Formal charge

0

Molecular weight

398.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(C)(C)C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC
SMILES CACTVS 3.370 COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23
SMILES OpenEye OEToolkits 1.7.6 CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N
Canonical SMILES CACTVS 3.370 COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N

IUPAC InChI

InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23)

IUPAC InChI key

LVOBTCONHRNJJA-UHFFFAOYSA-N
VSH

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-28

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned