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- ChemComp-V9E: 4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: V9E
NameName: 4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine

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Chemical information

Composition
Formula: C13H12ClN5S / Number of atoms: 32 / Formula weight: 305.786 / Formal charge: 0
Others

8co7

Type: non-polymer / PDB classification: HETAIN / Three letter code: V9E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CO7
History
Create componentFeb 27, 2023
Initial releaseJan 3, 2024
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cn1cc(Cc2sccc2)c(n1)c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccs3

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SMILES CANONICAL

CACTVS 3.385Cn1cc(Cc2sccc2)c(n1)c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccs3

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InChI

InChI 1.06InChI=1S/C13H12ClN5S/c1-19-7-8(5-9-3-2-4-20-9)12(18-19)10-6-11(14)17-13(15)16-10/h2-4,6-7H,5H2,1H3,(H2,15,16,17)

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InChIKey

InChI 1.06VPCGXMWBHSCODI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8co7:
Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-09066

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