4DZ

2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile

Created:	2015-03-05
Last modified:	2015-06-10

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1 entries where 4DZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	26

2D diagram of 4DZ

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Chemical Component Summary
Name	2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
Systematic Name (OpenEye OEToolkits)	2-(6-chloranyl-3H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
Formula	C₂₃ H₁₁ Cl N₄
Molecular Weight	378.813
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5ccc(C#N)c(c4nc3c1c(cc(Cl)cc1)c2ccccc2c3n4)c5C#N
SMILES	CACTVS	3.385	Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl
Canonical SMILES	CACTVS	3.385	Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	BVFLHOOKHPFDCT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL412099
PubChem	16070041
ChEMBL	CHEMBL412099

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.