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- ChemComp-T7Z: 4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-mor... -

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Basic information

EntryDatabase: PDB chemical components / ID: T7Z
NameName: 4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C21H23N7O3S2 / Number of atoms: 56 / Formula weight: 485.582 / Formal charge: 0
Others

4bch

Type: non-polymer / PDB classification: HETAIN / Three letter code: T7Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BCH
History
Create componentOct 2, 2012
Initial releaseJan 4, 2013
Modify descriptorSep 5, 2014
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 12.01O=S(=O)(N1CCOCC1)c2c(ccc(c2)Nc3ncc(C#N)c(n3)C=4S/C(=N/C)NC=4C)C
CACTVS 3.385CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N

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SMILES CANONICAL

CACTVS 3.385CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N

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InChI

InChI 1.03InChI=1S/C21H23N7O3S2/c1-13-4-5-16(10-17(13)33(29,30)28-6-8-31-9-7-28)26-20-24-12-15(11-22)18(27-20)19-14(2)25-21(23-3)32-19/h4-5,10,12H,6-9H2,1-3H3,(H,23,25)(H,24,26,27)

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InChIKey

InChI 1.03SSEDQERECATUBR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(2E)-4-methyl-2-(methylimino)-2,3-dihydro-1,3-thiazol-5-yl]-2-{[4-methyl-3-(morpholin-4-ylsulfonyl)phenyl]amino}pyrimidine-5-carbonitrile
OpenEye OEToolkits 1.9.24-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile

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PDB entries

Showing all 2 items

PDB-4bch:
Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor

PDB-4bcm:
Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor

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