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- ChemComp-11V: 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfa... -

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Basic information

EntryDatabase: PDB chemical components / ID: 11V
NameName: 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C25H27ClN6OS / Number of atoms: 61 / Formula weight: 495.039 / Formal charge: 0
Others

4h7g
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 11V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H7G
History
Create componentOct 1, 2012
Initial releaseMar 4, 2015
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / ZINC / 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 12.01ClC(c1ccccc1)Cn4ncc3c(nc(SCCN2CCOCC2)nc34)Nc5ccccc5
CACTVS 3.370Cl[CH](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl

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SMILES CANONICAL

CACTVS 3.370Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03VXPRLPJXOGZRAZ-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.61-[(2R)-2-chloranyl-2-phenyl-ethyl]-6-(2-morpholin-4-ylethylsulfanyl)-N-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-4o2p:
Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine

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