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Summary Geometry Related PDB entries

PP2

Summary

Name:	1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
Formula:	C15 H17 Cl N5
Formal charge:	1
Formula weight:	302.782 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
SMILES	CACTVS	3.341	CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N
InChI	InChI	1.03	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1
InChIKey	InChI	1.03	PBBRWFOVCUAONR-UHFFFAOYSA-O

220113

PDB entries from 2024-05-22

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