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Summary Geometry Related PDB entries

OZJ

Summary

Name:	2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C14 H10 N6 O
Formal charge:	0
Formula weight:	278.269 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits	1.9.2	2,4-bis(azanyl)-6-(3-methanoylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=Cc3cccc(c2c(C#N)c1c(nc(nc1n2)N)N)c3
InChI	InChI	1.03	InChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20)
InChIKey	InChI	1.03	GUABVUFADFGUJA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1
SMILES	CACTVS	3.385	Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O

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