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Summary Geometry Related PDB entries

SLQ

Summary

Name:	(2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
Formula:	C24 H29 N7 O
Formal charge:	0
Formula weight:	431.533 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)benzyl]amino}-9H-purin-2-yl]amino}butan-1-ol
OpenEye OEToolkits	1.7.0	(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4
SMILES_CANONICAL	CACTVS	3.370	CC[C@@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
SMILES	CACTVS	3.370	CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC[C@@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4
SMILES	OpenEye OEToolkits	1.7.0	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4
InChI	InChI	1.03	InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m0/s1
InChIKey	InChI	1.03	HOCBJBNQIQQQGT-IBGZPJMESA-N

222624

數據於2024-07-17公開中

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