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Summary Geometry Related PDB entries

4DZ

Summary

Name:	2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
Formula:	C23 H11 Cl N4
Formal charge:	0
Formula weight:	378.813 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
OpenEye OEToolkits	1.9.2	2-(6-chloranyl-3H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5ccc(C#N)c(c4nc3c1c(cc(Cl)cc1)c2ccccc2c3n4)c5C#N
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
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N
SMILES	CACTVS	3.385	Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl

222415

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