Chemical Components in the PDB

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5LK : Summary

Code

5LK

One-letter code

X

Molecule name

4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
OpenEye OEToolkits 1.7.0 4-[(6R)-7-azanyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]phenol

Formula

C23 H26 N6 O

Formal charge

0

Molecular weight

402.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2=CC(c1ccc(O)cc1)C(N)n3ncc(c23)c5cccc(N4CCN(C)CC4)c5
SMILES CACTVS 3.370 CN1CCN(CC1)c2cccc(c2)c3cnn4[CH](N)[CH](C=Nc34)c5ccc(O)cc5
SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)c2cccc(c2)c3cnn4c3N=CC(C4N)c5ccc(cc5)O
Canonical SMILES CACTVS 3.370 CN1CCN(CC1)c2cccc(c2)c3cnn4[C@@H](N)[C@@H](C=Nc34)c5ccc(O)cc5
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)c2cccc(c2)c3cnn4c3N=C[C@H](C4N)c5ccc(cc5)O

IUPAC InChI

InChI=1S/C23H26N6O/c1-27-9-11-28(12-10-27)18-4-2-3-17(13-18)21-15-26-29-22(24)20(14-25-23(21)29)16-5-7-19(30)8-6-16/h2-8,13-15,20,22,30H,9-12,24H2,1H3/t20-,22+/m0/s1

IUPAC InChI key

KIMZUJNGIVVWNZ-RBBKRZOGSA-N
5LK

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned