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- ChemComp-X02: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: X02
NameName: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone

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Chemical information

Composition
Formula: C13H13N3OS / Number of atoms: 31 / Formula weight: 259.327 / Formal charge: 0
Others

3qqk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X02 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QQK
History
Create componentFeb 17, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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=C(c1sc(nc1N)NC/C=C)c2ccccc2
CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2ccccc2
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2ccccc2)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2ccccc2
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2ccccc2)N

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InChI

InChI 1.03InChI=1S/C13H13N3OS/c1-2-8-15-13-16-12(14)11(18-13)10(17)9-6-4-3-5-7-9/h2-7H,1,8,14H2,(H,15,16)

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InChIKey

InChI 1.03NJWGWVLFRYCKGD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone
OpenEye OEToolkits 1.7.0[4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-phenyl-methanone

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PDB entries

Showing all 1 items

PDB-3qqk:
CDK2 in complex with inhibitor L4

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