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- ChemComp-07Q: 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2... -

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Basic information

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

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Chemical information

Composition
Formula: C18H18N4O2S / Number of atoms: 43 / Formula weight: 354.426 / Formal charge: 0
Others

3tv7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 07Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TV7
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 3.370COc1cccc(c1)[CH](C)NC(=O)Nc2scc(n2)c3ccncc3
OpenEye OEToolkits 1.7.2CC(c1cccc(c1)OC)NC(=O)Nc2nc(cs2)c3ccncc3

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SMILES CANONICAL

CACTVS 3.370COc1cccc(c1)[C@@H](C)NC(=O)Nc2scc(n2)c3ccncc3
OpenEye OEToolkits 1.7.2C[C@H](c1cccc(c1)OC)NC(=O)Nc2nc(cs2)c3ccncc3

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InChI

InChI 1.03InChI=1S/C18H18N4O2S/c1-12(14-4-3-5-15(10-14)24-2)20-17(23)22-18-21-16(11-25-18)13-6-8-19-9-7-13/h3-12H,1-2H3,(H2,20,21,22,23)/t12-/m1/s1

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InChIKey

InChI 1.03PZUHTMLHMMXBQW-GFCCVEGCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.21-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

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PDB entries

Showing all 1 items

PDB-3tv7:
Human Rho-associated protein kinase 1 (ROCK 1) in COMPLEX WITH RKI1342

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