Chemical Components in the PDB

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SLQ : Summary

Code

SLQ

One-letter code

X

Molecule name

(2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)benzyl]amino}-9H-purin-2-yl]amino}butan-1-ol
OpenEye OEToolkits 1.7.0 (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol

Formula

C24 H29 N7 O

Formal charge

0

Molecular weight

431.533 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4
SMILES CACTVS 3.370 CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
SMILES OpenEye OEToolkits 1.7.0 CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4
Canonical SMILES CACTVS 3.370 CC[C@@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
Canonical SMILES OpenEye OEToolkits 1.7.0 CC[C@@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4

IUPAC InChI

InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m0/s1

IUPAC InChI key

HOCBJBNQIQQQGT-IBGZPJMESA-N
SLQ

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned