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- ChemComp-5LK: 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LK
NameName: 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol

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Chemical information

Composition
Formula: C23H26N6O / Number of atoms: 56 / Formula weight: 402.492 / Formal charge: 0
Others

3mpm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5LK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MPM
History
Create componentMay 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CC1)c2cccc(c2)c3cnn4[C@@H](N)[C@@H](C=Nc34)c5ccc(O)cc5
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2cccc(c2)c3cnn4c3N=C[C@H](C4N)c5ccc(cc5)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03KIMZUJNGIVVWNZ-RBBKRZOGSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
OpenEye OEToolkits 1.7.04-[(6R)-7-azanyl-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]phenol

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PDB entries

Showing all 1 items

PDB-3mpm:
LCK complexed with a pyrazolopyrimidine

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