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- ChemComp-Z31: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z31
NameName: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone

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Chemical information

Composition
Formula: C17H15N3OS / Number of atoms: 37 / Formula weight: 309.386 / Formal charge: 0
Others

3r8u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z31 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R8U
History
Create componentMar 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / 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)c3cc2ccccc2cc3
CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2ccc3ccccc3c2)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2ccc3ccccc3c2)N

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InChI

InChI 1.03InChI=1S/C17H15N3OS/c1-2-9-19-17-20-16(18)15(22-17)14(21)13-8-7-11-5-3-4-6-12(11)10-13/h2-8,10H,1,9,18H2,(H,19,20)

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InChIKey

InChI 1.03NWVQKPQYUAHOFK-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3r8u:
CDK2 in complex with inhibitor RC-1-132

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