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- ChemComp-1S2: 4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1S2
NameName: 4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine
Synonyms: inhibitor TDI10229

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Chemical information

Composition
Formula: C16H16ClN5 / Number of atoms: 38 / Formula weight: 313.785 / Formal charge: 0
Others

7ovd

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1S2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OVD
History
Create componentJun 14, 2021
Initial releaseOct 6, 2021
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 3.385Cn1nc(c(Cc2ccccc2)c1C)c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cc1c(c(nn1C)c2cc(nc(n2)N)Cl)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.385Cn1nc(c(Cc2ccccc2)c1C)c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cc1c(c(nn1C)c2cc(nc(n2)N)Cl)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C16H16ClN5/c1-10-12(8-11-6-4-3-5-7-11)15(21-22(10)2)13-9-14(17)20-16(18)19-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20)

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InChIKey

InChI 1.03VSMTYSWGHKYXOF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ovd:
Human soluble adenylyl cyclase in complex with the inhibitor TDI10229

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