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Summary Geometry Related PDB entries

NWJ

Summary

Name:	2-amino-6-(3-formylphenyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C18 H16 N6 O
Formal charge:	0
Formula weight:	332.359 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-6-(3-formylphenyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits	1.9.2	2-azanyl-6-(3-methanoylphenyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=Cc1cccc(c1)c3c(C#N)c2c(nc(nc2n3)N)N4CCCC4
InChI	InChI	1.03	InChI=1S/C18H16N6O/c19-9-13-14-16(21-15(13)12-5-3-4-11(8-12)10-25)22-18(20)23-17(14)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7H2,(H3,20,21,22,23)
InChIKey	InChI	1.03	YJUYKLYWYFTFQN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2[nH]c(c3cccc(C=O)c3)c(C#N)c2c(n1)N4CCCC4
SMILES	CACTVS	3.385	Nc1nc2[nH]c(c3cccc(C=O)c3)c(C#N)c2c(n1)N4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2c(c3c([nH]2)nc(nc3N4CCCC4)N)C#N)C=O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2c(c3c([nH]2)nc(nc3N4CCCC4)N)C#N)C=O

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數據於2024-07-17公開中

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