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- ChemComp-7FT: 4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FT
NameName: 4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

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Chemical information

Composition
Formula: C22H22ClN5O / Number of atoms: 51 / Formula weight: 407.896 / Formal charge: 0
Others

5h22

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7FT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5H22
History
Create componentOct 19, 2016
Initial releaseOct 11, 2017
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

CACTVS 3.385COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C
OpenEye OEToolkits 2.0.6Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C
OpenEye OEToolkits 2.0.6Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C22H22ClN5O/c1-13-10-25-17(14(2)19(13)29-3)12-28-11-16(9-15-7-5-4-6-8-15)18-20(23)26-22(24)27-21(18)28/h4-8,10-11H,9,12H2,1-3H3,(H2,24,26,27)

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InChIKey

InChI 1.03CBDCNHPEKJZUHT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-5h22:
Hsp90 alpha N-terminal domain in complex with an inhibitor

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