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- ChemComp-QMV: 6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: QMV
NameName: 6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

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Chemical information

Composition
Formula: C18H12ClFN6O / Number of atoms: 39 / Formula weight: 382.779 / Formal charge: 0
Others

5qu0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QMV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QU0
History
Create componentNov 22, 2019
Initial releaseFeb 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / 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 12.01c1(c(cc(cc1)c4c(c3ccc2n(c(cn2)C#N)n3)n(cn4)CCO)Cl)F
CACTVS 3.385OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F

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SMILES CANONICAL

CACTVS 3.385OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F

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InChI

InChI 1.03InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2

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InChIKey

InChI 1.03VZZBCNXVZFAIQX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
OpenEye OEToolkits 2.0.66-[5-(3-chloranyl-4-fluoranyl-phenyl)-3-(2-hydroxyethyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-5qu0:
TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[4-(3-CHLORO-4-FLUOROPHENYL)-1-(2-HYDROXYETHYL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-B]PYRIDAZINE-3-CARBONITRILE

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