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- ChemComp-07R: 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: 07R
NameName: 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

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Chemical information

Composition
Formula: C16H14N4O2S / Number of atoms: 37 / Formula weight: 326.373 / Formal charge: 0
Others

3twj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 07R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TWJ
History
Create componentOct 3, 2011
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.370Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1
OpenEye OEToolkits 1.7.2c1cc(cc(c1)O)CNC(=O)Nc2nc(cs2)c3ccncc3

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SMILES CANONICAL

CACTVS 3.370Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1
OpenEye OEToolkits 1.7.2c1cc(cc(c1)O)CNC(=O)Nc2nc(cs2)c3ccncc3

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InChI

InChI 1.03InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)

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InChIKey

InChI 1.03GDVRVPIXWXOKQO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.21-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

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PDB entries

Showing all 1 items

PDB-3twj:
Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447

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