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Summary Geometry Related PDB entries

AQG

Summary

Name:	4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide
Formula:	C23 H30 N6 O2
Formal charge:	0
Formula weight:	422.523 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide
OpenEye OEToolkits	2.0.6	4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-diethyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12nc(nc(c1ncn2)OCC3CCCCC3)Nc4ccc(cc4)C(N(CC)CC)=O
InChI	InChI	1.03	InChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)
InChIKey	InChI	1.03	XHEQSRJCJTWWAH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1
SMILES	CACTVS	3.385	CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN(CC)C(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
SMILES	OpenEye OEToolkits	2.0.6	CCN(CC)C(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

222624

數據於2024-07-17公開中

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