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Summary Geometry Related PDB entries

8FY

Summary

Name:	N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Formula:	C21 H18 N8
Formal charge:	0
Formula weight:	382.421 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.6	~{N}2-methyl-~{N}4-(pyrimidin-2-ylmethyl)-5-quinolin-6-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c1c(cnc1nc(NC)n2)c4ccc3ncccc3c4)NCc5ncccn5
InChI	InChI	1.03	InChI=1S/C21H18N8/c1-22-21-28-19-18(20(29-21)27-12-17-24-8-3-9-25-17)15(11-26-19)13-5-6-16-14(10-13)4-2-7-23-16/h2-11H,12H2,1H3,(H3,22,26,27,28,29)
InChIKey	InChI	1.03	PMWVYONICYRLNY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1
SMILES	CACTVS	3.385	CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5
SMILES	OpenEye OEToolkits	2.0.6	CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5

222415

数据于2024-07-10公开中

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