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Summary Geometry Related PDB entries

UGJ

Summary

Name:	3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile
Formula:	C15 H8 Cl N5 S
Formal charge:	0
Formula weight:	325.776 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,6-diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile
OpenEye OEToolkits	1.9.2	3,6-bis(azanyl)-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccccc3c1c(C#N)c(nc2sc(C#N)c(c12)N)N
InChI	InChI	1.03	InChI=1S/C15H8ClN5S/c16-9-4-2-1-3-7(9)11-8(5-17)14(20)21-15-12(11)13(19)10(6-18)22-15/h1-4H,19H2,(H2,20,21)
InChIKey	InChI	1.03	ZYCDWPCMXHYGRS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N
SMILES	CACTVS	3.385	Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl

223532

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