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- ChemComp-4DZ: 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4DZ
NameName: 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile

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Chemical information

Composition
Formula: C23H11ClN4 / Number of atoms: 39 / Formula weight: 378.813 / Formal charge: 0
Others

4yl0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4DZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YL0
History
Create componentMar 5, 2015
Initial releaseJun 10, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c5ccc(C#N)c(c4nc3c1c(cc(Cl)cc1)c2ccccc2c3n4)c5C#N
CACTVS 3.385Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl

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InChI

InChI 1.03InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)

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InChIKey

InChI 1.03BVFLHOOKHPFDCT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
OpenEye OEToolkits 1.9.22-(6-chloranyl-3H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile

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PDB entries

Showing all 1 items

PDB-4yl0:
Crystal Structures of mPGES-1 Inhibitor Complexes

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