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- ChemComp-1RO: (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1RO
NameName: (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one

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Chemical information

Composition
Formula: C18H13N3OS2 / Number of atoms: 37 / Formula weight: 351.445 / Formal charge: 0
Others

4eoi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1RO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EOI
History
Create componentMay 4, 2012
Initial releaseFeb 1, 2013
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=C1N=C(S/C1=C/c3cc2cccnc2cc3)NCc4sccc4
CACTVS 3.370O=C1N=C(NCc2sccc2)SC1=Cc3ccc4ncccc4c3
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2nc1)C=C3C(=O)N=C(S3)NCc4cccs4

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SMILES CANONICAL

CACTVS 3.370O=C\1N=C(NCc2sccc2)SC\1=C/c3ccc4ncccc4c3
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2nc1)/C=C/3\C(=O)N=C(S3)NCc4cccs4

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InChI

InChI 1.03InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10+

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InChIKey

InChI 1.03XOLMRFUGOINFDQ-MHWRWJLKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
OpenEye OEToolkits 1.7.6(5E)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-one

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PDB entries

Showing all 6 items

PDB-4eoi:
Thr 160 phosphorylated CDK2 K89D, Q131E - human cyclin A3 complex with the inhibitor RO3306

PDB-4eol:
Thr 160 phosphorylated CDK2 H84S, Q85M, K89D - human cyclin A3 complex with the inhibitor RO3306

PDB-4eon:
Thr 160 phosphorylated CDK2 H84S, Q85M, Q131E - human cyclin A3 complex with the inhibitor RO3306

PDB-4eop:
Thr 160 phosphorylated CDK2 Q131E - human cyclin A3 complex with the inhibitor RO3306

PDB-4eos:
Thr 160 phosphorylated CDK2 WT - human cyclin A3 complex with the inhibitor RO3306

PDB-5o12:
Crystal structure of PIM1 kinase in complex with small-molecule inhibitor

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