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Summary Geometry Related PDB entries

AB3

Summary

Name:	3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL
Formula:	C15 H17 N5 O
Formal charge:	0
Formula weight:	283.328 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol
OpenEye OEToolkits	1.5.0	3-(4-amino-1-tert-butyl-pyrazolo[5,4-d]pyrimidin-3-yl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)(C)C)N
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
SMILES	CACTVS	3.341	CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N
InChI	InChI	1.03	InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)
InChIKey	InChI	1.03	CPLGZXQPPYRNRC-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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