English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1EJO

Summary

Name:	3-[2-[(2~{S})-butan-2-yl]-1,3-benzothiazol-5-yl]-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C20 H24 N6 S
Formal charge:	0
Formula weight:	380.51 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[2-[(2~{S})-butan-2-yl]-1,3-benzothiazol-5-yl]-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H24N6S/c1-6-11(2)19-24-13-9-12(7-8-14(13)27-19)16-15-17(21)22-10-23-18(15)26(25-16)20(3,4)5/h7-11H,6H2,1-5H3,(H2,21,22,23)/t11-/m0/s1
InChIKey	InChI	1.06	TXNZKZSBYAOTIW-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C)c1sc2ccc(cc2n1)c3nn(c4ncnc(N)c34)C(C)(C)C
SMILES	CACTVS	3.385	CC[CH](C)c1sc2ccc(cc2n1)c3nn(c4ncnc(N)c34)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](C)c1nc2cc(ccc2s1)c3c4c(ncnc4n(n3)C(C)(C)C)N
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)c1nc2cc(ccc2s1)c3c4c(ncnc4n(n3)C(C)(C)C)N

247536

PDB entries from 2026-01-14

PDB statistics

PDBj update info

Contact PDBj

numon