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- ChemComp-VBB: 2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VBB
NameName: 2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate

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Chemical information

Composition
Formula: C20H23ClN6O2 / Number of atoms: 52 / Formula weight: 414.889 / Formal charge: 0
Others

8cot

Type: non-polymer / PDB classification: HETAIN / Three letter code: VBB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8COT
History
Create componentMar 1, 2023
Initial releaseApr 26, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(C)CCOC(=O)c1n(C)nc(c1Cc2ccccc2)c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cn1c(c(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3)C(=O)OCCN(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)CCOC(=O)c1n(C)nc(c1Cc2ccccc2)c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7Cn1c(c(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3)C(=O)OCCN(C)C

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InChI

InChI 1.06InChI=1S/C20H23ClN6O2/c1-26(2)9-10-29-19(28)18-14(11-13-7-5-4-6-8-13)17(25-27(18)3)15-12-16(21)24-20(22)23-15/h4-8,12H,9-11H2,1-3H3,(H2,22,23,24)

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InChIKey

InChI 1.06DNOCFTKJMRTNST-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8cot:
Complex of human soluble adenylyl cyclase 10 catalytic core with inhibitor TDI-10962

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