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Summary Geometry Related PDB entries

DXR

Summary

Name:	3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C16 H18 Br N5
Formal charge:	0
Formula weight:	360.252 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.0	3-[(3-bromophenyl)methyl]-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)(C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
SMILES	CACTVS	3.370	CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N
InChI	InChI	1.03	InChI=1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)
InChIKey	InChI	1.03	FTICVONBLRGQJW-UHFFFAOYSA-N

221716

數據於2024-06-26公開中

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