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Summary Geometry Related PDB entries

A4M

Summary

Name:	[3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
Formula:	C26 H38 N10 O
Formal charge:	0
Formula weight:	506.646 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
OpenEye OEToolkits	2.0.6	[3-(6-azanyl-2-methyl-purin-9-yl)azetidin-1-yl]-[5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-pyrazol-3-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21c(nc(nc1n(cn2)C6CN(C(c5cc(CN4CCN(C3CCCCCC3)CC4)n(C)n5)=O)C6)C)N
InChI	InChI	1.03	InChI=1S/C26H38N10O/c1-18-29-24(27)23-25(30-18)36(17-28-23)21-15-35(16-21)26(37)22-13-20(32(2)31-22)14-33-9-11-34(12-10-33)19-7-5-3-4-6-8-19/h13,17,19,21H,3-12,14-16H2,1-2H3,(H2,27,29,30)
InChIKey	InChI	1.03	YBGLVGMKTGYRQH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(cc1CN2CCN(CC2)C3CCCCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56
SMILES	CACTVS	3.385	Cn1nc(cc1CN2CCN(CC2)C3CCCCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n4)C)CN5CCN(CC5)C6CCCCCC6)N
SMILES	OpenEye OEToolkits	2.0.6	Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n4)C)CN5CCN(CC5)C6CCCCCC6)N

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