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Summary Geometry Related PDB entries

K10

Summary

Name:	1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
Formula:	C18 H23 N5
Formal charge:	0
Formula weight:	309.409 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-tert-butyl-3-(2,5-dimethylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.5.0	1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c2c(nc1)n(nc2Cc3cc(ccc3C)C)C(C)(C)C)N
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
SMILES	CACTVS	3.341	Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N)C
InChI	InChI	1.03	InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)
InChIKey	InChI	1.03	QUPXEJURIFFVSX-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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