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- ChemComp-H2K: 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: H2K
NameName: 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea

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Chemical information

Composition
Formula: C16H15ClN6O2 / Number of atoms: 40 / Formula weight: 358.782 / Formal charge: 0
Others

4ft5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H2K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FT5
History
Create componentJul 2, 2012
External linksUniChem / ChemSpider / 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 12.01N#Cc1ncc(nc1)NC(=O)Nc3cc(Cl)ccc3OC2CCNC2
CACTVS 3.370Clc1ccc(O[CH]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)OC3CCNC3

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SMILES CANONICAL

CACTVS 3.370Clc1ccc(O[C@@H]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)O[C@@H]3CCNC3

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InChI

InChI 1.03InChI=1S/C16H15ClN6O2/c17-10-1-2-14(25-12-3-4-19-8-12)13(5-10)22-16(24)23-15-9-20-11(6-18)7-21-15/h1-2,5,7,9,12,19H,3-4,8H2,(H2,21,22,23,24)/t12-/m1/s1

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InChIKey

InChI 1.03XWBVWQBBHHJLKT-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea
OpenEye OEToolkits 1.7.61-[5-chloranyl-2-[(3R)-pyrrolidin-3-yl]oxy-phenyl]-3-(5-cyanopyrazin-2-yl)urea

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PDB entries

Showing all 1 items

PDB-4ft5:
Crystal Structure of the CHK1

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