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Summary Geometry Related PDB entries

IZ9

Summary

Name:	(E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C16 H14 N6
Formal charge:	0
Formula weight:	290.323 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc2c1c(nc(nc1nc2\C=C\c3ccc(cc3)C)N)N
InChI	InChI	1.03	InChI=1S/C16H14N6/c1-9-2-4-10(5-3-9)6-7-12-11(8-17)13-14(18)21-16(19)22-15(13)20-12/h2-7H,1H3,(H5,18,19,20,21,22)/b7-6+
InChIKey	InChI	1.03	GLTFAKRWNCSEKE-VOTSOKGWSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N
SMILES	CACTVS	3.385	Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH]2)N)N)C#N
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)N)C#N

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