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- ChemComp-18K: N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: 18K
NameName: N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine

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Chemical information

Composition
Formula: C16H18N6S / Number of atoms: 41 / Formula weight: 326.419 / Formal charge: 0
Others

3sro
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 18K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SRO
History
Create componentJul 15, 2011
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

ACDLabs 12.01n2c(c1sc(nc1C)N)ccnc2Nc3ccc(N(C)C)cc3
CACTVS 3.370CN(C)c1ccc(Nc2nccc(n2)c3sc(N)nc3C)cc1
OpenEye OEToolkits 1.7.2Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N(C)C

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SMILES CANONICAL

CACTVS 3.370CN(C)c1ccc(Nc2nccc(n2)c3sc(N)nc3C)cc1
OpenEye OEToolkits 1.7.2Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N(C)C

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InChI

InChI 1.03InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)

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InChIKey

InChI 1.03WGPQOBMGPFXDSX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
OpenEye OEToolkits 1.7.2N4-[4-(2-azanyl-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N1,N1-dimethyl-benzene-1,4-diamine

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PDB entries

Showing all 1 items

PDB-3sw4:
Crystal Structure of the CDK2 in complex with thiazolylpyrimidine inhibitor

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