Chemical Components in the PDB

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11V : Summary

Code

11V

One-letter code

X

Molecule name

1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.6 1-[(2R)-2-chloranyl-2-phenyl-ethyl]-6-(2-morpholin-4-ylethylsulfanyl)-N-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C25 H27 Cl N6 O S

Formal charge

0

Molecular weight

495.039 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC(c1ccccc1)Cn4ncc3c(nc(SCCN2CCOCC2)nc34)Nc5ccccc5
SMILES CACTVS 3.370 Cl[CH](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl
Canonical SMILES CACTVS 3.370 Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@H](Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl

IUPAC InChI

InChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)/t22-/m0/s1

IUPAC InChI key

VXPRLPJXOGZRAZ-QFIPXVFZSA-N
11V

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-01

Last modified at

2015-02-27

Status

Released

Obsoleted

Not Assigned