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- ChemComp-77A: 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 77A
NameName: 1-(5-chloro-2-methoxyphenyl)-3-{6-[2-(dimethylamino)-1-methylethoxy]pyrazin-2-yl}urea

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Chemical information

Composition
Formula: C17H22ClN5O3 / Number of atoms: 48 / Formula weight: 379.841 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 77A / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 31, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04Clc1cc(c(OC)cc1)NC(=O)Nc2nc(OC(CN(C)C)C)cnc2
CACTVS 3.341COc1ccc(Cl)cc1NC(=O)Nc2cncc(O[CH](C)CN(C)C)n2
OpenEye OEToolkits 1.5.0CC(CN(C)C)Oc1cncc(n1)NC(=O)Nc2cc(ccc2OC)Cl

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SMILES CANONICAL

CACTVS 3.341COc1ccc(Cl)cc1NC(=O)Nc2cncc(O[C@@H](C)CN(C)C)n2
OpenEye OEToolkits 1.5.0C[C@@H](CN(C)C)Oc1cncc(n1)NC(=O)Nc2cc(ccc2OC)Cl

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InChI

InChI 1.03InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1

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InChIKey

InChI 1.03GIAYFZLMPSVQDV-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(5-chloro-2-methoxyphenyl)-3-{6-[(1S)-2-(dimethylamino)-1-methylethoxy]pyrazin-2-yl}urea
OpenEye OEToolkits 1.5.01-(5-chloro-2-methoxy-phenyl)-3-[6-[(2S)-1-dimethylaminopropan-2-yl]oxypyrazin-2-yl]urea

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PDB entries

Showing all 1 items

PDB-2e9p:
Structure of h-CHK1 complexed with A771129

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